LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (7.24267 4.18156 198.025) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.6569 8.36312 10.2427 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 = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2130.9837 -2130.9837 51215.353 -4042.1312 -4042.1312 161730.32 -2130.9837 0 100 -2163.7277 -2163.7277 -528.85349 -38.19179 107.55212 -1655.9208 -2163.7277 0 200 -2164 -2164 -105.11487 43.734744 53.013643 -412.093 -2164 0 300 -2164.1066 -2164.1066 138.46468 868.96001 -477.64075 24.074789 -2164.1066 0 400 -2164.1199 -2164.1199 201.73985 284.24442 82.446016 238.52912 -2164.1199 0 500 -2164.1222 -2164.1222 -3.8538298 164.67141 12.988928 -189.22183 -2164.1222 0 600 -2164.1225 -2164.1225 -7.0373784 -44.177164 -18.527602 41.592631 -2164.1225 0 700 -2164.1226 -2164.1226 -4.940473 0.41250034 -12.424577 -2.8093425 -2164.1226 0 800 -2164.3747 -2164.3747 760.06696 -892.99213 -451.90041 3625.0934 -2164.3747 0 900 -2169.4324 -2169.4324 -323.65138 733.01439 -2002.6025 298.63395 -2169.4324 0 1000 -2170.6903 -2170.6903 117.19145 427.63152 7.9451402 -84.002293 -2170.6903 0 1100 -2171.0743 -2171.0743 -459.83393 -259.67745 -1593.7812 473.95684 -2171.0743 0 1200 -2171.5086 -2171.5086 -333.62012 -1204.8115 560.41835 -356.46723 -2171.5086 0 1300 -2171.7608 -2171.7608 731.37716 752.99228 701.71355 739.42566 -2171.7608 0 1400 -2171.8623 -2171.8623 300.04538 771.57834 71.992867 56.564938 -2171.8623 0 1500 -2171.943 -2171.943 -244.69489 -372.33021 -260.68245 -101.07202 -2171.943 0 1600 -2171.9587 -2171.9587 -88.323846 -1221.0552 429.4975 526.58621 -2171.9587 0 1700 -2171.9971 -2171.9971 16.45906 7.6449646 27.156861 14.575355 -2171.9971 0 1800 -2171.9975 -2171.9975 -12.272755 1.1562767 -87.923137 49.948596 -2171.9975 0 1900 -2171.9977 -2171.9977 -21.228275 -34.646832 -14.70353 -14.334464 -2171.9977 0 2000 -2171.9984 -2171.9984 1.4628153 0.90306267 2.4162647 1.0691184 -2171.9984 0 2100 -2171.9985 -2171.9985 -48.077635 -13.133916 -74.272017 -56.826972 -2171.9985 0 2200 -2171.9985 -2171.9985 -0.32659136 4.9407285 -0.2804161 -5.6400865 -2171.9985 0 2300 -2171.9986 -2171.9986 -0.28709795 0.03576024 1.6801174 -2.5771715 -2171.9986 0 2400 -2171.9986 -2171.9986 0.17601821 -0.34557498 0.59970442 0.2739252 -2171.9986 0 2500 -2171.9987 -2171.9987 -1.9617385 0.44111328 -4.7179128 -1.6084161 -2171.9987 0 2600 -2171.9987 -2171.9987 0.30298238 0.46525264 1.0060163 -0.56232182 -2171.9987 0 2700 -2171.9987 -2171.9987 -0.14049456 0.034559624 -0.244349 -0.21169431 -2171.9987 0 2800 -2171.9987 -2171.9987 0.0045254414 0.81445188 -0.59642906 -0.20444649 -2171.9987 0 2900 -2171.9987 -2171.9987 -0.27044703 -0.62239167 0.73762347 -0.9265729 -2171.9987 0 3000 -2171.9987 -2171.9987 -0.1079889 -0.59223248 -0.1287455 0.39701127 -2171.9987 0 3083 -2171.9987 -2171.9987 0.075468244 0.16644656 -0.018933575 0.078891745 -2171.9987 0 Loop time of 10.1194 on 1 procs for 3083 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.9837279 -2171.9986544 -2171.9986544 Force two-norm initial, final = 631.15 0.000874195 Force max component initial, final = 605.395 0.000624532 Final line search alpha, max atom move = 1 0.000624532 Iterations, force evaluations = 3083 6161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4922 | 5.4922 | 5.4922 | 0.0 | 54.27 Neigh | 3.3741 | 3.3741 | 3.3741 | 0.0 | 33.34 Comm | 0.45489 | 0.45489 | 0.45489 | 0.0 | 4.50 Output | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7974 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 2408 Dangerous builds = 1668 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083 -2130.7418 -2130.7418 50954.671 10629.119 -18285.89 160520.79 -2130.7418 0 3100 -2161.0484 -2161.0484 1346.3064 25.624479 -7363.4693 11376.764 -2161.0484 0 3200 -2163.1814 -2163.1814 -505.70523 -452.88022 -363.25842 -700.97704 -2163.1814 0 3300 -2163.3469 -2163.3469 -102.12998 -119.96555 -719.09744 532.67306 -2163.3469 0 3400 -2163.5718 -2163.5718 -696.35326 1096.4499 -997.89472 -2187.615 -2163.5718 0 3500 -2169.4743 -2169.4743 -3693.3942 -4912.1721 -4418.2169 -1749.7935 -2169.4743 0 3600 -2171.021 -2171.021 -41.459151 4277.6466 -3891.8046 -510.21948 -2171.021 0 3700 -2171.7906 -2171.7906 71.219578 134.76761 -11.112144 90.003265 -2171.7906 0 3800 -2171.8633 -2171.8633 536.98102 1232.9204 730.58403 -352.56132 -2171.8633 0 3900 -2172.3488 -2172.3488 -86.206488 52.904396 -229.96924 -81.554617 -2172.3488 0 4000 -2172.4025 -2172.4025 59.547729 -214.88113 -211.32742 604.85174 -2172.4025 0 4100 -2172.4367 -2172.4367 -31.230091 24.949063 21.361357 -140.00069 -2172.4367 0 4200 -2172.4658 -2172.4658 47.175986 -25.764744 39.742276 127.55043 -2172.4658 0 4300 -2172.4745 -2172.4745 -66.242848 -34.162583 -273.19473 108.62877 -2172.4745 0 4400 -2172.478 -2172.478 35.501155 180.46915 -155.6833 81.717626 -2172.478 0 4500 -2172.4873 -2172.4873 -183.30127 67.727641 -542.47059 -75.16087 -2172.4873 0 4600 -2172.4888 -2172.4888 26.333642 23.419568 -8.5480577 64.129415 -2172.4888 0 4700 -2172.4889 -2172.4889 17.871403 16.725397 21.886664 15.002148 -2172.4889 0 4800 -2172.4891 -2172.4891 3.6992937 -12.521028 12.751664 10.867245 -2172.4891 0 4900 -2172.4892 -2172.4892 0.90160305 -0.95898515 -1.182516 4.8463103 -2172.4892 0 5000 -2172.4893 -2172.4893 1.5324312 3.2534588 9.6947142 -8.3508795 -2172.4893 0 5100 -2172.4893 -2172.4893 0.1466353 3.8067441 -0.76143916 -2.605399 -2172.4893 0 5200 -2172.4893 -2172.4893 -0.65095328 -0.10619861 -0.73567157 -1.1109896 -2172.4893 0 5300 -2172.4893 -2172.4893 1.5786373 2.3342661 1.0986282 1.3030175 -2172.4893 0 5400 -2172.4893 -2172.4893 -0.40717856 -0.71642249 -0.27339681 -0.23171639 -2172.4893 0 5500 -2172.4893 -2172.4893 0.30117208 0.57124268 -0.29404543 0.62631898 -2172.4893 0 5600 -2172.4893 -2172.4893 -0.090350669 -0.090050473 -0.12592257 -0.055078965 -2172.4893 0 5700 -2172.4893 -2172.4893 0.17869963 0.10880904 -0.64540679 1.0726966 -2172.4893 0 5800 -2172.4893 -2172.4893 -2.5016442 -2.0980477 -1.9382003 -3.4686846 -2172.4893 0 5900 -2172.4893 -2172.4893 -0.088443083 -0.083733851 0.0522833 -0.2338787 -2172.4893 0 6000 -2172.4893 -2172.4893 -0.019537157 0.066559544 -0.023884701 -0.10128631 -2172.4893 0 6100 -2172.4893 -2172.4893 0.018580311 0.037279234 0.094520059 -0.076058361 -2172.4893 0 6200 -2172.4893 -2172.4893 0.015848278 0.010095463 0.060506215 -0.023056843 -2172.4893 0 6300 -2172.4893 -2172.4893 0.0020145678 0.003070296 0.0010965823 0.0018768251 -2172.4893 0 6381 -2172.4893 -2172.4893 -0.00026990263 -0.00058366982 0.00017459002 -0.0004006281 -2172.4893 0 Loop time of 11.038 on 1 procs for 3298 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 = -2130.74177601 -2172.48927518 -2172.48927518 Force two-norm initial, final = 630.806 6.44659e-06 Force max component initial, final = 600.951 2.17995e-06 Final line search alpha, max atom move = 1 2.17995e-06 Iterations, force evaluations = 3298 6591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6216 | 6.6216 | 6.6216 | 0.0 | 59.99 Neigh | 3.0446 | 3.0446 | 3.0446 | 0.0 | 27.58 Comm | 0.5267 | 0.5267 | 0.5267 | 0.0 | 4.77 Output | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8442 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 2032 Dangerous builds = 1423 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -2172.4893 -2172.4893 -0.00026990272 -0.00058366985 0.00017458998 -0.0004006283 -2172.4893 0 6400 -2172.4893 -2172.4893 -0.0032617921 -0.0028391774 -0.0057890715 -0.0011571274 -2172.4893 0 6500 -2172.4893 -2172.4893 -7.2448552e-08 -5.6072661e-10 1.9182523e-07 -4.0861016e-07 -2172.4893 0 6600 -2172.4893 -2172.4893 -2.7330976e-09 -1.4104381e-08 3.4934387e-08 -2.9029299e-08 -2172.4893 0 6613 -2172.4893 -2172.4893 2.3846658e-09 4.1002648e-09 -2.4916186e-08 2.7969919e-08 -2172.4893 0 Loop time of 0.712205 on 1 procs for 232 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 = -2172.48927518 -2172.48927518 -2172.48927518 Force two-norm initial, final = 5.67268e-06 1.87648e-10 Force max component initial, final = 2.18485e-06 1.047e-10 Final line search alpha, max atom move = 1 1.047e-10 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64368 | 0.64368 | 0.64368 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 1.79 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.04 Other | | 0.05542 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6613 -2172.2484 -2172.2484 316.18899 -1602.6236 1715.1307 836.05991 -2172.2484 0 6700 -2172.2535 -2172.2535 3.5143414 10.687219 12.863636 -13.007832 -2172.2535 0 6800 -2172.2536 -2172.2536 -0.359994 -1.3568134 -0.60082943 0.87766084 -2172.2536 0 6900 -2172.2536 -2172.2536 0.6129066 2.1136291 -1.6369829 1.3620736 -2172.2536 0 7000 -2172.2536 -2172.2536 0.19230133 0.25261389 0.24134665 0.082943465 -2172.2536 0 7100 -2172.2536 -2172.2536 -0.035448074 -0.13477143 -0.41632916 0.44475637 -2172.2536 0 7200 -2172.2536 -2172.2536 -0.028436323 -0.0077810538 0.031093913 -0.10862183 -2172.2536 0 7300 -2172.2536 -2172.2536 0.0080197672 0.03114704 -0.016433504 0.0093457659 -2172.2536 0 7400 -2172.2536 -2172.2536 -0.0063406026 0.06047611 0.020628657 -0.10012657 -2172.2536 0 7500 -2172.2536 -2172.2536 8.710768e-05 0.00097251773 0.00084073781 -0.0015519325 -2172.2536 0 7528 -2172.2536 -2172.2536 -0.00061827128 0.0058107858 -0.0044374397 -0.00322816 -2172.2536 0 Loop time of 3.34203 on 1 procs for 915 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 = -2172.24838776 -2172.25362797 -2172.25362797 Force two-norm initial, final = 9.35004 3.01608e-05 Force max component initial, final = 6.42024 2.1759e-05 Final line search alpha, max atom move = 1 2.1759e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2914 | 2.2914 | 2.2914 | 0.0 | 68.56 Neigh | 0.60796 | 0.60796 | 0.60796 | 0.0 | 18.19 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 3.32 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.04 Other | | 0.3303 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 234 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7528 -2171.654 -2171.654 799.75325 -1413.9627 1730.3688 2082.8537 -2171.654 0 7600 -2171.6763 -2171.6763 -20.527231 69.12641 -46.656347 -84.051756 -2171.6763 0 7700 -2171.6769 -2171.6769 -6.5900254 -7.8958952 -8.6743893 -3.1997916 -2171.6769 0 7800 -2171.6769 -2171.6769 -0.602747 3.0155819 -3.1931465 -1.6306764 -2171.6769 0 7900 -2171.6769 -2171.6769 -0.76001312 0.30148263 0.034209323 -2.6157313 -2171.6769 0 8000 -2171.6769 -2171.6769 0.023078245 0.14093449 0.55426717 -0.62596692 -2171.6769 0 8100 -2171.6769 -2171.6769 0.0043679417 -0.0090930479 0.017380336 0.0048165368 -2171.6769 0 8159 -2171.6769 -2171.6769 -0.0032456958 -0.0044786899 -0.0022116117 -0.0030467857 -2171.6769 0 Loop time of 2.37593 on 1 procs for 631 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.65401785 -2171.67688015 -2171.67688015 Force two-norm initial, final = 11.5487 2.57043e-05 Force max component initial, final = 7.79725 1.67731e-05 Final line search alpha, max atom move = 1 1.67731e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 64.83 Neigh | 0.5486 | 0.5486 | 0.5486 | 0.0 | 23.09 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 4.25 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.185 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 338 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159 -2170.9158 -2170.9158 1059.3722 -1146.2958 1611.5516 2712.8606 -2170.9158 0 8200 -2170.9491 -2170.9491 -254.18116 -818.24775 -614.46848 670.17276 -2170.9491 0 8300 -2170.9517 -2170.9517 -5.645024 -1.6817269 -4.8523195 -10.401026 -2170.9517 0 8400 -2170.9518 -2170.9518 0.36516243 1.3577449 0.69244037 -0.954698 -2170.9518 0 8500 -2170.9518 -2170.9518 -2.0325506 -1.254342 -2.8748637 -1.9684461 -2170.9518 0 8600 -2170.9518 -2170.9518 -0.1929559 0.022314041 -0.46517148 -0.13601025 -2170.9518 0 8700 -2170.9518 -2170.9518 1.9921305 1.9842724 0.28958083 3.7025383 -2170.9518 0 8800 -2170.9518 -2170.9518 0.012610787 -0.090567401 0.10861221 0.01978755 -2170.9518 0 8900 -2170.9518 -2170.9518 -0.001617945 -0.0034795497 -0.0021759883 0.00080170302 -2170.9518 0 8929 -2170.9518 -2170.9518 0.00027881429 -0.00046412503 0.0010512065 0.00024936138 -2170.9518 0 Loop time of 3.15502 on 1 procs for 770 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 = -2170.91582394 -2170.95181213 -2170.95181213 Force two-norm initial, final = 12.7368 2.46304e-05 Force max component initial, final = 10.1574 5.02271e-06 Final line search alpha, max atom move = 1 5.02271e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0002 | 2.0002 | 2.0002 | 0.0 | 63.40 Neigh | 0.75592 | 0.75592 | 0.75592 | 0.0 | 23.96 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 4.51 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.03 Other | | 0.2556 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 346 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8929 -2170.1899 -2170.1899 1062.2362 -946.01267 1345.3562 2787.365 -2170.1899 0 9000 -2170.2245 -2170.2245 40.803791 8.5068226 139.54808 -25.643528 -2170.2245 0 9100 -2170.2259 -2170.2259 -20.22625 -55.185182 9.4604084 -14.953977 -2170.2259 0 9200 -2170.2261 -2170.2261 -0.47907393 -1.1426382 0.67842046 -0.9730041 -2170.2261 0 9300 -2170.2261 -2170.2261 -0.45908301 -0.57117389 1.1849079 -1.9909831 -2170.2261 0 9400 -2170.2261 -2170.2261 -0.20188032 0.1344661 -0.7583069 0.01819984 -2170.2261 0 9500 -2170.2261 -2170.2261 0.02098862 -0.11353914 -0.35517805 0.53168305 -2170.2261 0 9540 -2170.2261 -2170.2261 -0.049538636 -0.16754185 -0.043121876 0.06204782 -2170.2261 0 Loop time of 2.21758 on 1 procs for 611 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 = -2170.18989403 -2170.22605633 -2170.22605633 Force two-norm initial, final = 12.2957 0.000693597 Force max component initial, final = 10.4387 0.000627676 Final line search alpha, max atom move = 1 0.000627676 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 52.53 Neigh | 0.79128 | 0.79128 | 0.79128 | 0.0 | 35.68 Comm | 0.083307 | 0.083307 | 0.083307 | 0.0 | 3.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.1771 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 334 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9540 -2169.5636 -2169.5636 945.78017 -717.45855 1136.3231 2418.476 -2169.5636 0 9600 -2169.5904 -2169.5904 -35.531542 -19.258804 -50.760593 -36.575229 -2169.5904 0 9700 -2169.5911 -2169.5911 -8.1940549 12.18773 21.680411 -58.450306 -2169.5911 0 9800 -2169.5913 -2169.5913 -8.8804209 -8.1994605 -0.63917652 -17.802626 -2169.5913 0 9900 -2169.5913 -2169.5913 0.21631892 0.36338258 1.4781401 -1.1925659 -2169.5913 0 10000 -2169.5913 -2169.5913 -0.027373562 0.65221399 -0.86052708 0.12619241 -2169.5913 0 10100 -2169.5913 -2169.5913 -0.28777369 -0.3638997 -0.35074804 -0.14867331 -2169.5913 0 10200 -2169.5913 -2169.5913 -0.024171898 -0.057275588 -0.053400767 0.03816066 -2169.5913 0 10300 -2169.5913 -2169.5913 -0.13951383 -0.11380903 -0.061392335 -0.24334013 -2169.5913 0 10400 -2169.5913 -2169.5913 0.021711692 0.036409659 0.057065695 -0.028340277 -2169.5913 0 10500 -2169.5913 -2169.5913 0.031150406 0.010294397 0.031682007 0.051474814 -2169.5913 0 10600 -2169.5913 -2169.5913 -0.0059893233 -0.0052840296 0.00050607065 -0.013190011 -2169.5913 0 10700 -2169.5913 -2169.5913 -0.00011656858 -0.0013840859 0.00068797177 0.00034640844 -2169.5913 0 10800 -2169.5913 -2169.5913 -9.4536766e-05 0.00014992079 -0.00043103311 -2.4979745e-06 -2169.5913 0 10869 -2169.5913 -2169.5913 1.3336926e-07 4.1371958e-07 7.4526564e-08 -8.8138359e-08 -2169.5913 0 Loop time of 4.4746 on 1 procs for 1329 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 = -2169.56361187 -2169.59128832 -2169.59128832 Force two-norm initial, final = 10.5203 6.34765e-09 Force max component initial, final = 9.05928 1.73135e-09 Final line search alpha, max atom move = 1 1.73135e-09 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.127 | 3.127 | 3.127 | 0.0 | 69.88 Neigh | 0.68607 | 0.68607 | 0.68607 | 0.0 | 15.33 Comm | 0.18106 | 0.18106 | 0.18106 | 0.0 | 4.05 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.04 Other | | 0.4786 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 332 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10869 -2169.0857 -2169.0857 691.77652 -511.68776 762.35907 1824.6583 -2169.0857 0 10900 -2169.1001 -2169.1001 -15.952344 -117.25903 132.71953 -63.317529 -2169.1001 0 11000 -2169.1017 -2169.1017 -3.9818383 -14.615947 8.2969634 -5.6265315 -2169.1017 0 11100 -2169.1018 -2169.1018 -4.7233111 -1.7218829 -9.409208 -3.0388423 -2169.1018 0 11200 -2169.1018 -2169.1018 1.2252923 1.8345756 -2.1342708 3.975572 -2169.1018 0 11300 -2169.1018 -2169.1018 -0.10247458 -0.10999928 0.0056739097 -0.20309838 -2169.1018 0 11400 -2169.1018 -2169.1018 -0.10858825 0.04304831 -0.28022397 -0.088589091 -2169.1018 0 11500 -2169.1018 -2169.1018 -0.045525546 -0.0012189566 -0.080578989 -0.054778692 -2169.1018 0 11600 -2169.1018 -2169.1018 -0.0096767658 -0.034080999 -0.026462184 0.031512885 -2169.1018 0 11630 -2169.1018 -2169.1018 -0.01506798 -0.00025753896 -0.050513567 0.0055671659 -2169.1018 0 Loop time of 2.93081 on 1 procs for 761 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 = -2169.08565844 -2169.1018479 -2169.1018479 Force two-norm initial, final = 7.7766 0.000271286 Force max component initial, final = 6.83634 0.000189279 Final line search alpha, max atom move = 1 0.000189279 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 65.59 Neigh | 0.56478 | 0.56478 | 0.56478 | 0.0 | 19.27 Comm | 0.16352 | 0.16352 | 0.16352 | 0.0 | 5.58 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.03 Other | | 0.2791 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 308 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11630 -2168.7816 -2168.7816 451.74665 -296.04858 472.55351 1178.735 -2168.7816 0 11700 -2168.7881 -2168.7881 -12.401118 -8.4023489 -10.430235 -18.370771 -2168.7881 0 11800 -2168.7884 -2168.7884 2.1050446 3.1615621 0.0089590123 3.1446125 -2168.7884 0 11900 -2168.7884 -2168.7884 -6.3583631 -12.396872 -2.7742688 -3.9039484 -2168.7884 0 12000 -2168.7884 -2168.7884 0.23023348 0.19855266 -0.029443146 0.52159093 -2168.7884 0 12100 -2168.7884 -2168.7884 -0.26979155 -0.83966798 0.51044375 -0.48015041 -2168.7884 0 12200 -2168.7884 -2168.7884 -0.081801285 -0.013748852 -0.15918723 -0.072467772 -2168.7884 0 12300 -2168.7884 -2168.7884 -0.0012363314 0.033398423 -0.010167402 -0.026940016 -2168.7884 0 12400 -2168.7884 -2168.7884 -0.11400235 -0.081996975 0.035372514 -0.29538258 -2168.7884 0 12456 -2168.7884 -2168.7884 -0.023048444 -0.026162249 -0.020369664 -0.022613419 -2168.7884 0 Loop time of 2.9804 on 1 procs for 826 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 = -2168.78163056 -2168.78838114 -2168.78838114 Force two-norm initial, final = 4.96539 0.000191291 Force max component initial, final = 4.41698 9.80488e-05 Final line search alpha, max atom move = 1 9.80488e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0437 | 2.0437 | 2.0437 | 0.0 | 68.57 Neigh | 0.50651 | 0.50651 | 0.50651 | 0.0 | 16.99 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 4.44 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.03 Other | | 0.2967 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 264 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12456 -2168.6633 -2168.6633 157.0208 -155.48943 173.73864 452.81318 -2168.6633 0 12500 -2168.6643 -2168.6643 -107.54998 -141.97565 -114.52442 -66.149879 -2168.6643 0 12600 -2168.6644 -2168.6644 -0.64841665 -0.97400402 -0.86079727 -0.11044866 -2168.6644 0 12700 -2168.6644 -2168.6644 -0.05124408 -0.83770199 0.076580857 0.60738889 -2168.6644 0 12800 -2168.6644 -2168.6644 -0.10017186 -0.16315385 0.086562764 -0.22392449 -2168.6644 0 12900 -2168.6644 -2168.6644 0.067001374 0.096268474 -0.0040657774 0.10880142 -2168.6644 0 13000 -2168.6644 -2168.6644 0.023888683 0.043910399 0.00065348395 0.027102166 -2168.6644 0 13003 -2168.6644 -2168.6644 -0.06158302 -0.10214789 -0.015362848 -0.067238326 -2168.6644 0 Loop time of 1.99966 on 1 procs for 547 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 = -2168.66332399 -2168.66437708 -2168.66437708 Force two-norm initial, final = 1.94041 0.000499339 Force max component initial, final = 1.69697 0.00038283 Final line search alpha, max atom move = 1 0.00038283 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 68.80 Neigh | 0.35532 | 0.35532 | 0.35532 | 0.0 | 17.77 Comm | 0.09777 | 0.09777 | 0.09777 | 0.0 | 4.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.03 Other | | 0.17 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13003 -2168.7343 -2168.7343 -92.53777 62.215318 -94.320605 -245.50802 -2168.7343 0 13100 -2168.7346 -2168.7346 -0.68354061 -1.1862887 -0.56217639 -0.30215678 -2168.7346 0 13200 -2168.7346 -2168.7346 0.32974967 -0.02450799 0.59139652 0.42236049 -2168.7346 0 13300 -2168.7346 -2168.7346 0.1421335 0.24760227 0.47070058 -0.29190236 -2168.7346 0 13400 -2168.7346 -2168.7346 -0.070827166 -0.036130976 -0.076551082 -0.09979944 -2168.7346 0 13500 -2168.7346 -2168.7346 -0.039303754 -0.041625967 -0.027968042 -0.048317254 -2168.7346 0 13600 -2168.7346 -2168.7346 -0.040411124 -0.085717466 -0.05432311 0.018807205 -2168.7346 0 13700 -2168.7346 -2168.7346 -0.023135036 -0.031104688 -0.017922453 -0.020377966 -2168.7346 0 13800 -2168.7346 -2168.7346 -0.00027228096 -0.00030881364 -7.9608535e-05 -0.00042842072 -2168.7346 0 13900 -2168.7346 -2168.7346 -3.8641811e-06 2.014986e-05 5.549608e-06 -3.7292011e-05 -2168.7346 0 14000 -2168.7346 -2168.7346 -3.9664824e-06 -7.7175359e-06 -1.144581e-05 7.2638986e-06 -2168.7346 0 14100 -2168.7346 -2168.7346 -2.8408307e-08 -2.0492059e-08 1.7813112e-08 -8.2545974e-08 -2168.7346 0 14146 -2168.7346 -2168.7346 2.0929426e-07 1.069932e-07 1.5007877e-07 3.708108e-07 -2168.7346 0 Loop time of 3.67267 on 1 procs for 1143 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 = -2168.73432843 -2168.73462224 -2168.73462224 Force two-norm initial, final = 1.02875 1.59336e-09 Force max component initial, final = 0.920101 1.38971e-09 Final line search alpha, max atom move = 1 1.38971e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8065 | 2.8065 | 2.8065 | 0.0 | 76.42 Neigh | 0.2683 | 0.2683 | 0.2683 | 0.0 | 7.31 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 3.80 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.04 Other | | 0.4566 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14146 -2168.9913 -2168.9913 -350.19515 242.49416 -364.70622 -928.37338 -2168.9913 0 14200 -2168.9954 -2168.9954 16.455172 181.0152 -49.971802 -81.677884 -2168.9954 0 14300 -2168.9956 -2168.9956 -28.666809 -14.081973 -41.7262 -30.192254 -2168.9956 0 14400 -2168.9957 -2168.9957 -0.097186922 0.20937821 0.8641938 -1.3651328 -2168.9957 0 14500 -2168.9957 -2168.9957 3.8103613 4.1546584 3.1769529 4.0994726 -2168.9957 0 14563 -2168.9957 -2168.9957 -0.060894229 -0.039500854 -0.021500662 -0.12168117 -2168.9957 0 Loop time of 1.95442 on 1 procs for 417 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 = -2168.99125473 -2168.99565655 -2168.99565655 Force two-norm initial, final = 3.90866 0.000597861 Force max component initial, final = 3.47923 0.000456025 Final line search alpha, max atom move = 1 0.000456025 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 56.18 Neigh | 0.68372 | 0.68372 | 0.68372 | 0.0 | 34.98 Comm | 0.063911 | 0.063911 | 0.063911 | 0.0 | 3.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.03 Other | | 0.1082 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 304 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14563 -2169.4273 -2169.4273 -568.97256 471.03336 -630.51826 -1547.4328 -2169.4273 0 14600 -2169.4386 -2169.4386 31.719032 316.91412 -118.85783 -102.89919 -2169.4386 0 14700 -2169.4397 -2169.4397 4.9885978 12.681353 7.5388068 -5.2543663 -2169.4397 0 14800 -2169.4397 -2169.4397 -1.2694285 -0.63328858 -2.0206821 -1.1543147 -2169.4397 0 14900 -2169.4397 -2169.4397 0.528639 0.53700536 0.47469915 0.57421248 -2169.4397 0 15000 -2169.4397 -2169.4397 0.18650299 0.05202681 0.27399794 0.23348421 -2169.4397 0 15100 -2169.4397 -2169.4397 -0.033854944 -0.091525601 -0.019331468 0.009292237 -2169.4397 0 15200 -2169.4397 -2169.4397 0.19998648 0.20290447 0.061993221 0.33506174 -2169.4397 0 15226 -2169.4397 -2169.4397 -0.13706863 -0.46991742 0.21039187 -0.15168035 -2169.4397 0 Loop time of 1.59386 on 1 procs for 663 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 = -2169.4273332 -2169.43974513 -2169.43974513 Force two-norm initial, final = 6.60836 0.00206574 Force max component initial, final = 5.79874 0.0017606 Final line search alpha, max atom move = 1 0.0017606 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 64.35 Neigh | 0.38167 | 0.38167 | 0.38167 | 0.0 | 23.95 Comm | 0.056129 | 0.056129 | 0.056129 | 0.0 | 3.52 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.1294 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 298 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15226 -2170.0184 -2170.0184 -785.42888 609.88975 -890.8126 -2075.3638 -2170.0184 0 15300 -2170.0405 -2170.0405 -8.438709 -6.4927109 3.8856812 -22.709097 -2170.0405 0 15400 -2170.0411 -2170.0411 31.770974 70.394152 23.695402 1.2233671 -2170.0411 0 15500 -2170.0411 -2170.0411 -10.387771 -12.82471 -8.2110186 -10.127583 -2170.0411 0 15600 -2170.0411 -2170.0411 -0.18803452 -0.10817258 -0.39237454 -0.06355643 -2170.0411 0 15700 -2170.0411 -2170.0411 1.0238141 -0.91571548 -0.36352711 4.3506847 -2170.0411 0 15800 -2170.0411 -2170.0411 0.00065890086 0.0043555593 0.0098947841 -0.012273641 -2170.0411 0 15895 -2170.0411 -2170.0411 0.00035547095 0.00038208649 0.00018713739 0.00049718896 -2170.0411 0 Loop time of 2.64758 on 1 procs for 669 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 = -2170.01840804 -2170.04110727 -2170.04110727 Force two-norm initial, final = 8.90297 5.43447e-06 Force max component initial, final = 7.77602 1.86294e-06 Final line search alpha, max atom move = 1 1.86294e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 61.78 Neigh | 0.64625 | 0.64625 | 0.64625 | 0.0 | 24.41 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 5.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.222 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 336 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15895 -2170.7215 -2170.7215 -918.47531 811.43221 -1141.3709 -2425.4872 -2170.7215 0 15900 -2170.7378 -2170.7378 1049.2512 3490.5645 447.45525 -790.26629 -2170.7378 0 16000 -2170.7527 -2170.7527 -16.404305 -15.572891 -49.626589 15.986564 -2170.7527 0 16100 -2170.7532 -2170.7532 -9.6426628 -13.158808 -9.8307018 -5.9384792 -2170.7532 0 16200 -2170.7532 -2170.7532 0.011131142 -2.2315341 2.4147101 -0.14978257 -2170.7532 0 16300 -2170.7532 -2170.7532 -0.17501277 0.45098383 -0.21713369 -0.75888844 -2170.7532 0 16400 -2170.7532 -2170.7532 0.082342883 0.56448086 -0.27183955 -0.045612665 -2170.7532 0 16500 -2170.7532 -2170.7532 -0.21941554 -0.27768327 0.065236799 -0.44580016 -2170.7532 0 16600 -2170.7532 -2170.7532 -0.89950442 -1.2178431 -0.83587955 -0.64479064 -2170.7532 0 16700 -2170.7532 -2170.7532 0.041029418 -0.029502021 -0.0067317646 0.15932204 -2170.7532 0 16800 -2170.7532 -2170.7532 -0.0027870369 0.0080492498 -0.033040812 0.016630452 -2170.7532 0 16900 -2170.7532 -2170.7532 -0.025643305 -0.035304124 -0.0057309678 -0.035894822 -2170.7532 0 17000 -2170.7532 -2170.7532 -0.010675281 -0.025117204 -0.00041414116 -0.0064944973 -2170.7532 0 17100 -2170.7532 -2170.7532 0.00051457461 0.0014114821 0.0021778141 -0.0020455723 -2170.7532 0 17200 -2170.7532 -2170.7532 6.8499971e-05 0.00014983192 7.9592016e-05 -2.3924026e-05 -2170.7532 0 17300 -2170.7532 -2170.7532 5.0000783e-06 3.0531277e-06 5.8725006e-06 6.0746065e-06 -2170.7532 0 17400 -2170.7532 -2170.7532 -5.520016e-08 9.4788403e-08 -1.6263476e-07 -9.7754127e-08 -2170.7532 0 17462 -2170.7532 -2170.7532 2.4581532e-09 9.526721e-09 2.9654893e-09 -5.1177508e-09 -2170.7532 0 Loop time of 4.9466 on 1 procs for 1567 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 = -2170.72152207 -2170.75323092 -2170.75323092 Force two-norm initial, final = 10.6512 7.65669e-11 Force max component initial, final = 9.08618 3.56762e-11 Final line search alpha, max atom move = 1 3.56762e-11 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6444 | 3.6444 | 3.6444 | 0.0 | 73.67 Neigh | 0.69788 | 0.69788 | 0.69788 | 0.0 | 14.11 Comm | 0.20662 | 0.20662 | 0.20662 | 0.0 | 4.18 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.03 Other | | 0.3956 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 348 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17462 -2171.4623 -2171.4623 -986.59776 1008.5043 -1372.1247 -2596.1729 -2171.4623 0 17500 -2171.4943 -2171.4943 106.73495 198.867 38.849231 82.488628 -2171.4943 0 17600 -2171.4974 -2171.4974 16.515523 61.055153 -15.516255 4.0076722 -2171.4974 0 17700 -2171.4975 -2171.4975 -4.2007592 -4.5772436 -6.0230854 -2.0019484 -2171.4975 0 17800 -2171.4975 -2171.4975 -0.37648786 -0.1919319 -0.82136045 -0.11617124 -2171.4975 0 17900 -2171.4975 -2171.4975 -0.15776858 -0.40482935 -0.098524242 0.030047851 -2171.4975 0 18000 -2171.4975 -2171.4975 -0.014021649 -0.026621862 -0.014550255 -0.0008928289 -2171.4975 0 18100 -2171.4975 -2171.4975 0.034207071 0.043302946 0.17401296 -0.1146947 -2171.4975 0 18200 -2171.4975 -2171.4975 0.035434863 0.041845064 0.047360505 0.017099021 -2171.4975 0 18254 -2171.4975 -2171.4975 0.023583802 0.025578349 0.033847132 0.011325924 -2171.4975 0 Loop time of 2.75473 on 1 procs for 792 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 = -2171.46231669 -2171.49750595 -2171.49750595 Force two-norm initial, final = 11.7847 0.000281467 Force max component initial, final = 9.72349 0.000126755 Final line search alpha, max atom move = 1 0.000126755 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9474 | 1.9474 | 1.9474 | 0.0 | 70.69 Neigh | 0.48548 | 0.48548 | 0.48548 | 0.0 | 17.62 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 3.85 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.03 Other | | 0.2147 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 312 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18254 -2172.1165 -2172.1165 -830.51184 1238.5616 -1559.265 -2170.8321 -2172.1165 0 18300 -2172.1407 -2172.1407 -88.541074 -28.221418 -66.344191 -171.05761 -2172.1407 0 18400 -2172.143 -2172.143 -2.8562394 -0.71477123 -20.738416 12.884469 -2172.143 0 18500 -2172.1432 -2172.1432 -2.0008348 -2.6074858 -1.3719341 -2.0230844 -2172.1432 0 18600 -2172.1432 -2172.1432 5.289845 4.1147125 6.5655397 5.1892829 -2172.1432 0 18700 -2172.1432 -2172.1432 0.22965795 0.16122919 0.020500656 0.50724401 -2172.1432 0 18800 -2172.1432 -2172.1432 -0.07731176 0.036132693 -0.20130316 -0.06676481 -2172.1432 0 18809 -2172.1432 -2172.1432 0.0087822811 0.0061759325 0.14597682 -0.12580591 -2172.1432 0 Loop time of 2.65786 on 1 procs for 555 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 = -2172.11654911 -2172.14318187 -2172.14318187 Force two-norm initial, final = 11.1554 0.000819695 Force max component initial, final = 8.12861 0.000546602 Final line search alpha, max atom move = 1 0.000546602 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 57.48 Neigh | 0.73675 | 0.73675 | 0.73675 | 0.0 | 27.72 Comm | 0.17139 | 0.17139 | 0.17139 | 0.0 | 6.45 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.03 Other | | 0.221 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 358 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18809 -2172.5009 -2172.5009 -470.49953 1488.8856 -1654.0955 -1246.2887 -2172.5009 0 18900 -2172.5106 -2172.5106 48.323942 68.982031 56.864548 19.125246 -2172.5106 0 19000 -2172.5108 -2172.5108 1.6393172 4.4492817 1.5027465 -1.0340767 -2172.5108 0 19100 -2172.5108 -2172.5108 0.7727491 4.8071921 -2.1993001 -0.28964472 -2172.5108 0 19200 -2172.5108 -2172.5108 -0.23194779 -0.14044753 -0.53877763 -0.016618222 -2172.5108 0 19300 -2172.5108 -2172.5108 -0.06827127 -0.25564235 0.015285801 0.035542742 -2172.5108 0 19400 -2172.5108 -2172.5108 -0.16163831 -0.06092453 -0.17955398 -0.2444364 -2172.5108 0 19483 -2172.5108 -2172.5108 0.1229617 0.11102802 0.11117268 0.14668441 -2172.5108 0 Loop time of 1.81563 on 1 procs for 674 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 = -2172.50094007 -2172.51081701 -2172.51081701 Force two-norm initial, final = 9.5975 0.000886394 Force max component initial, final = 6.19256 0.000549172 Final line search alpha, max atom move = 1 0.000549172 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 67.08 Neigh | 0.40069 | 0.40069 | 0.40069 | 0.0 | 22.07 Comm | 0.05576 | 0.05576 | 0.05576 | 0.0 | 3.07 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1403 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 292 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19483 -2172.4058 -2172.4058 137.30542 1670.7035 -1625.8103 367.02297 -2172.4058 0 19500 -2172.408 -2172.408 -47.018563 -3.4858433 10.368459 -147.9383 -2172.408 0 19600 -2172.4082 -2172.4082 2.6836046 -4.1319771 -12.720764 24.903555 -2172.4082 0 19700 -2172.4082 -2172.4082 -1.6908077 -0.85090983 -2.523177 -1.6983362 -2172.4082 0 19800 -2172.4082 -2172.4082 -0.17098471 -0.43593539 -0.12492796 0.047909216 -2172.4082 0 19900 -2172.4082 -2172.4082 0.012660054 0.016140835 0.013595458 0.0082438698 -2172.4082 0 20000 -2172.4082 -2172.4082 0.0031203696 -0.00050334872 0.0037557062 0.0061087513 -2172.4082 0 20100 -2172.4082 -2172.4082 -2.5345904e-06 -2.7808631e-05 9.4011554e-05 -7.3806695e-05 -2172.4082 0 20200 -2172.4082 -2172.4082 -2.6106197e-08 7.6127786e-07 7.9916141e-07 -1.6387579e-06 -2172.4082 0 20300 -2172.4082 -2172.4082 -4.4314985e-08 -4.4226986e-08 -1.8291884e-08 -7.0426086e-08 -2172.4082 0 20307 -2172.4082 -2172.4082 8.1491242e-08 2.2920028e-07 7.2691187e-08 -5.7417744e-08 -2172.4082 0 Loop time of 1.7279 on 1 procs for 824 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 = -2172.40580663 -2172.40817909 -2172.40817909 Force two-norm initial, final = 8.83866 9.57346e-10 Force max component initial, final = 6.25409 8.5778e-10 Final line search alpha, max atom move = 1 8.5778e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 72.53 Neigh | 0.23486 | 0.23486 | 0.23486 | 0.0 | 13.59 Comm | 0.091078 | 0.091078 | 0.091078 | 0.0 | 5.27 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.1476 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48597 ave 48597 max 48597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48597 Ave neighs/atom = 418.94 Neighbor list builds = 218 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20307 -2171.681 -2171.681 946.48957 1732.3168 -1447.6181 2554.77 -2171.681 0 20400 -2171.7142 -2171.7142 -80.22359 44.408203 -67.53414 -217.54483 -2171.7142 0 20500 -2171.7145 -2171.7145 -1.175952 -1.7074752 -1.5026526 -0.31772835 -2171.7145 0 20600 -2171.7145 -2171.7145 2.3464108 0.63921955 6.1596303 0.24038251 -2171.7145 0 20700 -2171.7145 -2171.7145 -0.45496101 -0.24268794 -0.85073813 -0.27145695 -2171.7145 0 20800 -2171.7145 -2171.7145 0.18903629 0.40425728 -0.66051206 0.82336366 -2171.7145 0 20900 -2171.7145 -2171.7145 -0.04248021 0.002925999 -0.074966085 -0.055400544 -2171.7145 0 21000 -2171.7145 -2171.7145 -0.1516098 -0.14854424 -0.041519323 -0.26476585 -2171.7145 0 21100 -2171.7145 -2171.7145 -0.034229074 -0.039068513 -0.020164119 -0.043454591 -2171.7145 0 21130 -2171.7145 -2171.7145 0.033790753 0.072478965 0.063261277 -0.034367984 -2171.7145 0 Loop time of 2.47759 on 1 procs for 823 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.68099972 -2171.71451706 -2171.71451706 Force two-norm initial, final = 12.9149 0.000385008 Force max component initial, final = 9.56376 0.000271326 Final line search alpha, max atom move = 1 0.000271326 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7623 | 1.7623 | 1.7623 | 0.0 | 71.13 Neigh | 0.39174 | 0.39174 | 0.39174 | 0.0 | 15.81 Comm | 0.095225 | 0.095225 | 0.095225 | 0.0 | 3.84 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.04 Other | | 0.2271 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48517 ave 48517 max 48517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48517 Ave neighs/atom = 418.25 Neighbor list builds = 304 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21130 -2170.347 -2170.347 1790.2724 1627.6579 -1144.1615 4887.3209 -2170.347 0 21200 -2170.4549 -2170.4549 -47.729299 -174.44728 -22.787255 54.046637 -2170.4549 0 21300 -2170.4582 -2170.4582 51.503141 109.69264 -13.269996 58.086781 -2170.4582 0 21400 -2170.4582 -2170.4582 -4.0720818 -5.1093588 -8.8175761 1.7106897 -2170.4582 0 21500 -2170.4582 -2170.4582 -8.1058132 -1.816566 -11.116551 -11.384322 -2170.4582 0 21600 -2170.4582 -2170.4582 -1.4533866 -1.5286893 -2.8187075 -0.012762985 -2170.4582 0 21700 -2170.4582 -2170.4582 -4.2667574 -4.6261336 -4.9941765 -3.179962 -2170.4582 0 21800 -2170.4582 -2170.4582 -0.079835763 -0.093417595 -0.080614581 -0.065475114 -2170.4582 0 21900 -2170.4582 -2170.4582 0.0073305068 0.0074054821 0.0050413952 0.0095446432 -2170.4582 0 21956 -2170.4582 -2170.4582 -0.031086383 -0.046408992 -0.050387875 0.0035377176 -2170.4582 0 Loop time of 2.40028 on 1 procs for 826 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 = -2170.34702386 -2170.45823665 -2170.45823665 Force two-norm initial, final = 20.1114 0.000264377 Force max component initial, final = 18.2992 0.000188768 Final line search alpha, max atom move = 1 0.000188768 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 56.01 Neigh | 0.74387 | 0.74387 | 0.74387 | 0.0 | 30.99 Comm | 0.088653 | 0.088653 | 0.088653 | 0.0 | 3.69 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.04 Other | | 0.2222 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48453 ave 48453 max 48453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48453 Ave neighs/atom = 417.698 Neighbor list builds = 450 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21956 -2168.603 -2168.603 2464.5015 1322.143 -813.69589 6885.0575 -2168.603 0 22000 -2168.7942 -2168.7942 -24.899553 11.953856 -33.924911 -52.727604 -2168.7942 0 22100 -2168.8041 -2168.8041 -76.36273 66.112565 -164.42802 -130.77273 -2168.8041 0 22200 -2168.8052 -2168.8052 -7.3544373 -13.454056 1.8851583 -10.494414 -2168.8052 0 22300 -2168.8052 -2168.8052 11.055237 11.612831 4.603831 16.949048 -2168.8052 0 22400 -2168.8052 -2168.8052 0.45679809 -6.3453241 9.9380011 -2.2222828 -2168.8052 0 22500 -2168.8052 -2168.8052 0.2662788 0.083876362 -0.12672859 0.84168862 -2168.8052 0 22600 -2168.8052 -2168.8052 -0.16610752 -0.071097537 0.21370793 -0.64093295 -2168.8052 0 22700 -2168.8052 -2168.8052 0.075561392 0.071295139 0.065266926 0.09012211 -2168.8052 0 22800 -2168.8052 -2168.8052 0.020444259 0.09776651 -0.01549046 -0.020943272 -2168.8052 0 22860 -2168.8052 -2168.8052 0.061807427 0.11970211 0.041207596 0.02451257 -2168.8052 0 Loop time of 2.26501 on 1 procs for 904 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 = -2168.60303742 -2168.80524897 -2168.80524897 Force two-norm initial, final = 26.9359 0.000505257 Force max component initial, final = 25.7886 0.000448601 Final line search alpha, max atom move = 1 0.000448601 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 61.15 Neigh | 0.61757 | 0.61757 | 0.61757 | 0.0 | 27.27 Comm | 0.095242 | 0.095242 | 0.095242 | 0.0 | 4.20 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.05 Other | | 0.1659 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 522 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22860 -2166.7068 -2166.7068 2768.9035 914.11173 -532.40512 7925.0038 -2166.7068 0 22900 -2166.9458 -2166.9458 61.912387 42.665466 256.80942 -113.73772 -2166.9458 0 23000 -2166.9658 -2166.9658 -77.566216 2.8328938 -139.20753 -96.324013 -2166.9658 0 23100 -2166.9664 -2166.9664 -7.2750079 -1.2091518 -4.6992895 -15.916582 -2166.9664 0 23200 -2166.9664 -2166.9664 6.1105842 26.764432 -2.2905124 -6.1421676 -2166.9664 0 23300 -2166.9665 -2166.9665 -0.9652932 2.7360547 -0.20233562 -5.4295987 -2166.9665 0 23400 -2166.9665 -2166.9665 -0.082300498 -0.6305418 -0.19862345 0.58226375 -2166.9665 0 23500 -2166.9665 -2166.9665 1.3207319 0.63795849 2.8790996 0.44513755 -2166.9665 0 23600 -2166.9665 -2166.9665 -0.13071795 -0.92804048 0.41141362 0.12447302 -2166.9665 0 23700 -2166.9665 -2166.9665 0.0031048508 0.0049644461 0.0015649743 0.002785132 -2166.9665 0 23800 -2166.9665 -2166.9665 0.00060449347 0.0036357991 -0.0021805324 0.0003582137 -2166.9665 0 23900 -2166.9665 -2166.9665 8.4469762e-07 2.9233358e-07 1.0827408e-06 1.1590185e-06 -2166.9665 0 23957 -2166.9665 -2166.9665 1.7812187e-07 1.7108901e-07 1.5803696e-07 2.0523963e-07 -2166.9665 0 Loop time of 3.14817 on 1 procs for 1097 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.70682295 -2166.96645642 -2166.96645642 Force two-norm initial, final = 30.5429 1.47984e-09 Force max component initial, final = 29.699 7.6905e-10 Final line search alpha, max atom move = 1 7.6905e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9545 | 1.9545 | 1.9545 | 0.0 | 62.09 Neigh | 0.76129 | 0.76129 | 0.76129 | 0.0 | 24.18 Comm | 0.20181 | 0.20181 | 0.20181 | 0.0 | 6.41 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.04 Other | | 0.2291 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48421 ave 48421 max 48421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48421 Ave neighs/atom = 417.422 Neighbor list builds = 483 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23957 -2164.8468 -2164.8468 2857.0825 565.24233 -311.9042 8317.9093 -2164.8468 0 24000 -2165.1039 -2165.1039 -517.8537 -751.98775 -165.93156 -635.64178 -2165.1039 0 24100 -2165.1206 -2165.1206 -142.82857 -133.80907 -0.59658393 -294.08005 -2165.1206 0 24200 -2165.1213 -2165.1213 17.392679 26.360744 26.895201 -1.077907 -2165.1213 0 24300 -2165.1213 -2165.1213 0.36871935 0.15698215 0.17608864 0.77308728 -2165.1213 0 24400 -2165.1213 -2165.1213 -0.51418699 -0.44410762 -1.4963423 0.39788894 -2165.1213 0 24500 -2165.1213 -2165.1213 -0.62767204 -1.2242419 0.24322726 -0.90200144 -2165.1213 0 24600 -2165.1213 -2165.1213 0.34356361 0.30872091 0.62193412 0.10003581 -2165.1213 0 24700 -2165.1213 -2165.1213 -0.0042213903 -0.0023581967 -0.0017292452 -0.0085767291 -2165.1213 0 24800 -2165.1213 -2165.1213 -9.4792238e-05 8.834431e-05 -0.00012695133 -0.00024576969 -2165.1213 0 24900 -2165.1213 -2165.1213 -1.0913675e-05 1.4382548e-05 -4.9464422e-05 2.3408488e-06 -2165.1213 0 25000 -2165.1213 -2165.1213 -2.0414426e-06 5.3384026e-06 -4.9260924e-06 -6.5366379e-06 -2165.1213 0 25014 -2165.1213 -2165.1213 -3.7085696e-07 -3.7003299e-07 -4.0354748e-07 -3.3899041e-07 -2165.1213 0 Loop time of 3.16424 on 1 procs for 1057 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 = -2164.84675292 -2165.12134037 -2165.12134037 Force two-norm initial, final = 31.8708 2.8451e-09 Force max component initial, final = 31.1903 1.51413e-09 Final line search alpha, max atom move = 1 1.51413e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0558 | 2.0558 | 2.0558 | 0.0 | 64.97 Neigh | 0.72163 | 0.72163 | 0.72163 | 0.0 | 22.81 Comm | 0.16375 | 0.16375 | 0.16375 | 0.0 | 5.17 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.03 Other | | 0.2217 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 411 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25014 -2163.1282 -2163.1282 2671.6142 163.22169 -175.51083 8027.1317 -2163.1282 0 25100 -2163.3783 -2163.3783 -11.711486 5.5484581 -33.377889 -7.3050269 -2163.3783 0 25200 -2163.3809 -2163.3809 -356.59196 -358.06082 -372.40765 -339.30741 -2163.3809 0 25300 -2163.3813 -2163.3813 -7.3120616 -10.990508 7.6121153 -18.557792 -2163.3813 0 25400 -2163.3814 -2163.3814 -0.31530486 0.071504307 -0.39347211 -0.62394677 -2163.3814 0 25500 -2163.3814 -2163.3814 -0.033424349 0.013842975 -0.034163214 -0.079952808 -2163.3814 0 25600 -2163.3814 -2163.3814 -0.0082770008 -0.013671667 -0.0040853659 -0.00707397 -2163.3814 0 25700 -2163.3814 -2163.3814 0.0027429958 0.0139618 0.00054412608 -0.0062769388 -2163.3814 0 25706 -2163.3814 -2163.3814 0.0013471488 0.0016487134 0.00054238009 0.001850353 -2163.3814 0 Loop time of 2.4201 on 1 procs for 692 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 = -2163.12823667 -2163.38137553 -2163.38137553 Force two-norm initial, final = 30.688 2.13332e-05 Force max component initial, final = 30.1192 6.94244e-06 Final line search alpha, max atom move = 1 6.94244e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 60.13 Neigh | 0.6907 | 0.6907 | 0.6907 | 0.0 | 28.54 Comm | 0.077463 | 0.077463 | 0.077463 | 0.0 | 3.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.03 Other | | 0.1957 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48335 ave 48335 max 48335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48335 Ave neighs/atom = 416.681 Neighbor list builds = 362 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25706 -2161.5917 -2161.5917 2448.6651 -29.654671 -87.025 7462.6749 -2161.5917 0 25800 -2161.8034 -2161.8034 267.09082 352.48937 335.60597 113.17712 -2161.8034 0 25900 -2161.8081 -2161.8081 -14.191916 -37.480776 1.7568177 -6.851789 -2161.8081 0 26000 -2161.8081 -2161.8081 -0.652038 9.7653919 -14.435429 2.7139235 -2161.8081 0 26100 -2161.8081 -2161.8081 0.15302285 -0.54637235 -0.51659133 1.5220322 -2161.8081 0 26200 -2161.8081 -2161.8081 -0.02601493 0.085142469 0.0006628989 -0.16385016 -2161.8081 0 26300 -2161.8081 -2161.8081 0.01145659 0.2062223 -0.16775465 -0.004097886 -2161.8081 0 26400 -2161.8081 -2161.8081 -0.047983473 -0.11916026 0.056951995 -0.081742149 -2161.8081 0 26500 -2161.8081 -2161.8081 -0.0064933038 0.029874241 -0.016405635 -0.032948518 -2161.8081 0 26600 -2161.8081 -2161.8081 0.00064105799 0.00050652268 0.001042929 0.00037372228 -2161.8081 0 26700 -2161.8081 -2161.8081 0.00014251201 -1.1952195e-05 -3.7937868e-05 0.00047742609 -2161.8081 0 26800 -2161.8081 -2161.8081 -1.0337719e-08 1.9301932e-07 4.5466444e-08 -2.6949892e-07 -2161.8081 0 26869 -2161.8081 -2161.8081 8.0832985e-09 2.5609804e-08 2.7325729e-08 -2.8685637e-08 -2161.8081 0 Loop time of 2.79201 on 1 procs for 1163 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 = -2161.59171493 -2161.80812945 -2161.80812945 Force two-norm initial, final = 28.5185 3.58804e-10 Force max component initial, final = 28.0189 1.07698e-10 Final line search alpha, max atom move = 1 1.07698e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7973 | 1.7973 | 1.7973 | 0.0 | 64.37 Neigh | 0.64029 | 0.64029 | 0.64029 | 0.0 | 22.93 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 4.55 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.05 Other | | 0.2257 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48255 ave 48255 max 48255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48255 Ave neighs/atom = 415.991 Neighbor list builds = 428 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26869 -2160.2544 -2160.2544 2179.086 -161.42785 -35.472285 6734.158 -2160.2544 0 26900 -2160.4103 -2160.4103 -61.222145 -34.357538 -43.332291 -105.9766 -2160.4103 0 27000 -2160.427 -2160.427 -62.258307 -180.06834 118.93319 -125.63977 -2160.427 0 27100 -2160.4283 -2160.4283 -7.3704744 9.363694 -5.6266136 -25.848504 -2160.4283 0 27200 -2160.4283 -2160.4283 4.7253185 7.1163721 -1.6909807 8.7505641 -2160.4283 0 27300 -2160.4283 -2160.4283 -0.62688181 -0.46811497 -0.72519219 -0.68733826 -2160.4283 0 27400 -2160.4283 -2160.4283 -0.85985125 -0.10574983 -0.93298129 -1.5408226 -2160.4283 0 27500 -2160.4283 -2160.4283 0.12118868 0.12447003 0.10297296 0.13612305 -2160.4283 0 27600 -2160.4283 -2160.4283 0.10509232 0.39472172 0.40249053 -0.48193528 -2160.4283 0 27633 -2160.4283 -2160.4283 0.089913113 0.14122704 0.058260533 0.070251771 -2160.4283 0 Loop time of 3.35818 on 1 procs for 764 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 = -2160.2543676 -2160.42832634 -2160.42832634 Force two-norm initial, final = 25.7353 0.00067716 Force max component initial, final = 25.2991 0.000530907 Final line search alpha, max atom move = 1 0.000530907 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0057 | 2.0057 | 2.0057 | 0.0 | 59.72 Neigh | 0.94 | 0.94 | 0.94 | 0.0 | 27.99 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 3.94 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.2791 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48223 ave 48223 max 48223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48223 Ave neighs/atom = 415.716 Neighbor list builds = 430 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27633 -2159.1144 -2159.1144 1866.7679 -228.65165 -6.6947573 5835.6502 -2159.1144 0 27700 -2159.2426 -2159.2426 -25.598647 -3.9140932 -33.724173 -39.157674 -2159.2426 0 27800 -2159.2464 -2159.2464 12.418028 38.604112 19.394425 -20.744455 -2159.2464 0 27900 -2159.2465 -2159.2465 -0.74340559 -0.17556914 2.5413336 -4.5959812 -2159.2465 0 28000 -2159.2465 -2159.2465 -6.3242609 -0.003807655 -16.621128 -2.3478468 -2159.2465 0 28100 -2159.2465 -2159.2465 0.3097205 0.41420202 0.20275668 0.3122028 -2159.2465 0 28200 -2159.2465 -2159.2465 0.0025971918 0.0022441881 0.010072194 -0.0045248066 -2159.2465 0 28300 -2159.2465 -2159.2465 1.0043681e-05 -7.6663309e-05 5.8838931e-05 4.7955422e-05 -2159.2465 0 28309 -2159.2465 -2159.2465 -8.6283992e-07 1.6835294e-06 -2.3288243e-06 -1.9432249e-06 -2159.2465 0 Loop time of 1.92561 on 1 procs for 676 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 = -2159.11439949 -2159.24648653 -2159.24648653 Force two-norm initial, final = 22.3165 5.54182e-08 Force max component initial, final = 21.9359 1.35304e-08 Final line search alpha, max atom move = 1 1.35304e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 65.04 Neigh | 0.42991 | 0.42991 | 0.42991 | 0.0 | 22.33 Comm | 0.084954 | 0.084954 | 0.084954 | 0.0 | 4.41 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Other | | 0.1574 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 394 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28309 -2158.1601 -2158.1601 1551.0944 -279.93514 8.1373167 4925.0811 -2158.1601 0 28400 -2158.2535 -2158.2535 -4.9743521 11.497764 -36.637575 10.216755 -2158.2535 0 28500 -2158.2553 -2158.2553 -2.9153146 -4.7123512 -1.942307 -2.0912855 -2158.2553 0 28600 -2158.2554 -2158.2554 -3.2114415 3.8948636 -6.948373 -6.5808152 -2158.2554 0 28700 -2158.2554 -2158.2554 -0.54303444 -2.4030295 -0.40931676 1.1832429 -2158.2554 0 28800 -2158.2554 -2158.2554 0.016825166 -0.012650445 0.024881179 0.038244763 -2158.2554 0 28900 -2158.2554 -2158.2554 -0.14547973 -0.40752441 0.10614656 -0.13506135 -2158.2554 0 29000 -2158.2554 -2158.2554 -0.053603805 -0.018774162 -0.073143172 -0.068894081 -2158.2554 0 29100 -2158.2554 -2158.2554 0.00075082989 0.00099772706 7.4564092e-05 0.0011801985 -2158.2554 0 29200 -2158.2554 -2158.2554 3.719342e-05 1.162997e-05 0.00033843182 -0.00023848153 -2158.2554 0 29271 -2158.2554 -2158.2554 -1.1580311e-05 2.2607017e-07 -1.7901569e-05 -1.7065434e-05 -2158.2554 0 Loop time of 3.50465 on 1 procs for 962 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 = -2158.16005467 -2158.25539756 -2158.25539756 Force two-norm initial, final = 18.8535 1.05531e-07 Force max component initial, final = 18.5224 6.73505e-08 Final line search alpha, max atom move = 1 6.73505e-08 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2966 | 2.2966 | 2.2966 | 0.0 | 65.53 Neigh | 0.69127 | 0.69127 | 0.69127 | 0.0 | 19.72 Comm | 0.16138 | 0.16138 | 0.16138 | 0.0 | 4.60 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.354 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 390 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29271 -2157.3803 -2157.3803 1244.4919 -312.27166 10.412202 4035.335 -2157.3803 0 29300 -2157.4395 -2157.4395 75.378211 -25.03608 -2.4497935 253.62051 -2157.4395 0 29400 -2157.4452 -2157.4452 -19.281856 -36.441693 16.463205 -37.86708 -2157.4452 0 29500 -2157.4453 -2157.4453 -3.4280769 -17.708255 -18.494248 25.918272 -2157.4453 0 29600 -2157.4453 -2157.4453 2.7224169 7.9391304 -3.2770983 3.5052186 -2157.4453 0 29700 -2157.4453 -2157.4453 -2.548388 1.4213404 4.1579894 -13.224494 -2157.4453 0 29800 -2157.4453 -2157.4453 -0.48497612 0.68575843 -1.4586301 -0.68205672 -2157.4453 0 29900 -2157.4453 -2157.4453 -0.14640651 0.074589575 -0.51567041 0.0018613181 -2157.4453 0 30000 -2157.4453 -2157.4453 -0.00066757035 0.0030854185 -0.0031343172 -0.0019538124 -2157.4453 0 30063 -2157.4453 -2157.4453 3.9853186e-05 0.001640613 -0.0024928001 0.00097174671 -2157.4453 0 Loop time of 2.9498 on 1 procs for 792 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 = -2157.38032377 -2157.44534121 -2157.44534121 Force two-norm initial, final = 15.4707 1.21134e-05 Force max component initial, final = 15.1827 9.38208e-06 Final line search alpha, max atom move = 1 9.38208e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 62.74 Neigh | 0.6763 | 0.6763 | 0.6763 | 0.0 | 22.93 Comm | 0.18621 | 0.18621 | 0.18621 | 0.0 | 6.31 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.03 Other | | 0.2353 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 424 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30063 -2156.7667 -2156.7667 962.18052 -289.11869 -7.4141471 3183.0744 -2156.7667 0 30100 -2156.8043 -2156.8043 -297.48707 -104.13026 -353.19206 -435.13891 -2156.8043 0 30200 -2156.8071 -2156.8071 -1.6883814 -10.668003 -49.201886 54.804744 -2156.8071 0 30300 -2156.8076 -2156.8076 1.5097214 -0.91799682 4.0279414 1.4192197 -2156.8076 0 30400 -2156.8076 -2156.8076 -0.29255468 -0.75203028 -0.50095116 0.37531741 -2156.8076 0 30500 -2156.8076 -2156.8076 -0.18536865 0.87400886 -1.1396969 -0.29041788 -2156.8076 0 30600 -2156.8076 -2156.8076 0.69304453 0.64658384 1.496149 -0.063599279 -2156.8076 0 30700 -2156.8076 -2156.8076 0.012895055 0.019653379 0.016568625 0.0024631596 -2156.8076 0 30800 -2156.8076 -2156.8076 0.029141542 0.03860329 0.055897601 -0.0070762639 -2156.8076 0 30812 -2156.8076 -2156.8076 0.010778129 0.042780797 -0.041219747 0.030773339 -2156.8076 0 Loop time of 2.48797 on 1 procs for 749 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 = -2156.76666326 -2156.80763745 -2156.80763745 Force two-norm initial, final = 12.218 0.000355837 Force max component initial, final = 11.9805 0.00016107 Final line search alpha, max atom move = 1 0.00016107 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 58.76 Neigh | 0.75206 | 0.75206 | 0.75206 | 0.0 | 30.23 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 4.31 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.03 Other | | 0.1656 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48207 ave 48207 max 48207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48207 Ave neighs/atom = 415.578 Neighbor list builds = 392 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30812 -2156.3085 -2156.3085 743.05973 -181.72848 26.821714 2384.086 -2156.3085 0 30900 -2156.3314 -2156.3314 -109.58301 -183.38194 -195.13596 49.768883 -2156.3314 0 31000 -2156.3317 -2156.3317 0.67756861 1.8379337 -0.34331215 0.53808428 -2156.3317 0 31100 -2156.3317 -2156.3317 -1.784365 -4.9477036 -11.489747 11.084356 -2156.3317 0 31200 -2156.3317 -2156.3317 -0.51546728 -0.65258119 -0.45379317 -0.4400275 -2156.3317 0 31263 -2156.3317 -2156.3317 -0.062234427 -0.061044334 -0.016152394 -0.10950655 -2156.3317 0 Loop time of 1.86661 on 1 procs for 451 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 = -2156.30848766 -2156.33171827 -2156.33171827 Force two-norm initial, final = 9.14072 0.000731611 Force max component initial, final = 8.97585 0.000412285 Final line search alpha, max atom move = 1 0.000412285 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 53.88 Neigh | 0.60383 | 0.60383 | 0.60383 | 0.0 | 32.35 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 5.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.03 Other | | 0.1553 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48175 ave 48175 max 48175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48175 Ave neighs/atom = 415.302 Neighbor list builds = 316 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31263 -2156.001 -2156.001 466.43983 -162.10722 6.0006392 1555.4261 -2156.001 0 31300 -2156.0105 -2156.0105 -0.89573907 27.01765 15.401951 -45.106818 -2156.0105 0 31400 -2156.0113 -2156.0113 -5.1749487 -5.2624222 -2.2450934 -8.0173307 -2156.0113 0 31500 -2156.0113 -2156.0113 -0.52127324 1.046011 -0.091461807 -2.5183689 -2156.0113 0 31600 -2156.0113 -2156.0113 -1.0908871 -2.3504379 -0.42949004 -0.4927334 -2156.0113 0 31700 -2156.0113 -2156.0113 -0.01221923 -0.011447716 -0.005411758 -0.019798215 -2156.0113 0 31800 -2156.0113 -2156.0113 -0.024726743 -0.087540469 0.019944571 -0.0065843307 -2156.0113 0 31900 -2156.0113 -2156.0113 -0.00066444668 -0.00049774671 -0.00062468091 -0.00087091243 -2156.0113 0 32000 -2156.0113 -2156.0113 -5.8721084e-06 0.00019059367 0.00023500033 -0.00044321033 -2156.0113 0 32073 -2156.0113 -2156.0113 -2.96369e-08 -7.042545e-08 3.6267227e-08 -5.4752477e-08 -2156.0113 0 Loop time of 2.58453 on 1 procs for 810 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 = -2156.00096118 -2156.01134933 -2156.01134933 Force two-norm initial, final = 5.98243 1.04059e-09 Force max component initial, final = 5.85734 2.65247e-10 Final line search alpha, max atom move = 1 2.65247e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 62.45 Neigh | 0.60701 | 0.60701 | 0.60701 | 0.0 | 23.49 Comm | 0.16541 | 0.16541 | 0.16541 | 0.0 | 6.40 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.197 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48143 ave 48143 max 48143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48143 Ave neighs/atom = 415.026 Neighbor list builds = 282 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32073 -2155.8386 -2155.8386 257.49075 -75.317704 6.3074432 841.4825 -2155.8386 0 32100 -2155.8412 -2155.8412 0.81816843 -8.3801023 16.40113 -5.5665223 -2155.8412 0 32200 -2155.8416 -2155.8416 -3.8331282 1.3692053 -1.7089828 -11.159607 -2155.8416 0 32300 -2155.8416 -2155.8416 -0.48692629 -0.42545051 -0.42801589 -0.60731247 -2155.8416 0 32400 -2155.8416 -2155.8416 -0.23074996 -0.93666736 -0.63605366 0.88047113 -2155.8416 0 32470 -2155.8416 -2155.8416 0.055250859 0.06047012 0.05016776 0.055114696 -2155.8416 0 Loop time of 0.991335 on 1 procs for 397 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 = -2155.83859379 -2155.84158449 -2155.84158449 Force two-norm initial, final = 3.22999 0.000566202 Force max component initial, final = 3.16928 0.000227769 Final line search alpha, max atom move = 1 0.000227769 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54912 | 0.54912 | 0.54912 | 0.0 | 55.39 Neigh | 0.31743 | 0.31743 | 0.31743 | 0.0 | 32.02 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 4.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.05 Other | | 0.08339 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48159 ave 48159 max 48159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48159 Ave neighs/atom = 415.164 Neighbor list builds = 276 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32470 -2155.8187 -2155.8187 52.802977 30.352879 3.4150962 124.64096 -2155.8187 0 32500 -2155.8187 -2155.8187 -1.1290734 -22.520825 4.7478505 14.385755 -2155.8187 0 32600 -2155.8187 -2155.8187 -1.7859104 0.81029852 -1.9437481 -4.2242816 -2155.8187 0 32700 -2155.8187 -2155.8187 0.055564805 0.62112219 0.027827095 -0.48225488 -2155.8187 0 32800 -2155.8187 -2155.8187 0.12219026 0.039788001 0.30925996 0.017522817 -2155.8187 0 32810 -2155.8187 -2155.8187 0.16360639 0.25348413 0.025457876 0.21187717 -2155.8187 0 Loop time of 0.81609 on 1 procs for 340 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 = -2155.81867853 -2155.81873963 -2155.81873963 Force two-norm initial, final = 0.489244 0.00127019 Force max component initial, final = 0.469474 0.000954786 Final line search alpha, max atom move = 1 0.000954786 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64227 | 0.64227 | 0.64227 | 0.0 | 78.70 Neigh | 0.081069 | 0.081069 | 0.081069 | 0.0 | 9.93 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 2.89 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.012203 | 0.012203 | 0.012203 | 0.0 | 1.50 Other | | 0.05684 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48194 ave 48194 max 48194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48194 Ave neighs/atom = 415.466 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32810 -2155.9406 -2155.9406 -220.15297 30.288857 -66.022872 -624.7249 -2155.9406 0 32900 -2155.9423 -2155.9423 1.6616617 2.3236671 1.9746657 0.68665226 -2155.9423 0 33000 -2155.9423 -2155.9423 -0.25728341 -2.1348134 0.49141587 0.87154731 -2155.9423 0 33100 -2155.9423 -2155.9423 0.10468159 -0.36620447 0.3031115 0.37713775 -2155.9423 0 33200 -2155.9423 -2155.9423 0.54869433 0.90341359 0.5460554 0.196614 -2155.9423 0 33300 -2155.9423 -2155.9423 -0.0037230121 -0.0084134362 -0.020219581 0.017463981 -2155.9423 0 33318 -2155.9423 -2155.9423 -0.017843334 -0.0034056049 -0.016107381 -0.034017018 -2155.9423 0 Loop time of 1.0462 on 1 procs for 508 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.94064392 -2155.94229218 -2155.94229218 Force two-norm initial, final = 2.40226 0.000159972 Force max component initial, final = 2.35313 0.00012813 Final line search alpha, max atom move = 1 0.00012813 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66554 | 0.66554 | 0.66554 | 0.0 | 63.62 Neigh | 0.23292 | 0.23292 | 0.23292 | 0.0 | 22.26 Comm | 0.055262 | 0.055262 | 0.055262 | 0.0 | 5.28 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.09185 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 414.914 Neighbor list builds = 210 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33318 -2156.2073 -2156.2073 -373.54552 126.68753 4.4291286 -1251.7532 -2156.2073 0 33400 -2156.2144 -2156.2144 -91.570205 -56.340588 -82.610603 -135.75942 -2156.2144 0 33500 -2156.2146 -2156.2146 -1.1221423 -0.72755982 -1.0007584 -1.6381088 -2156.2146 0 33600 -2156.2146 -2156.2146 -0.12181929 -0.39520999 -1.3249142 1.3546663 -2156.2146 0 33700 -2156.2146 -2156.2146 -1.3710617 -1.6294736 -0.44921819 -2.0344935 -2156.2146 0 33800 -2156.2146 -2156.2146 0.075861672 0.10524913 0.021241196 0.10109469 -2156.2146 0 33900 -2156.2146 -2156.2146 -0.07828543 -0.10783986 -0.028013692 -0.099002735 -2156.2146 0 34000 -2156.2146 -2156.2146 -0.042598428 -0.024808333 -0.085814927 -0.017172024 -2156.2146 0 34100 -2156.2146 -2156.2146 -0.0061346353 -0.0045508403 -0.0063043666 -0.007548699 -2156.2146 0 34200 -2156.2146 -2156.2146 -0.00099297153 0.00106599 -0.0015668477 -0.0024780568 -2156.2146 0 34300 -2156.2146 -2156.2146 -4.3809918e-05 0.00021279169 0.00076370175 -0.0011079232 -2156.2146 0 34400 -2156.2146 -2156.2146 -9.0345701e-06 2.6240007e-05 -0.00028604994 0.00023270622 -2156.2146 0 34500 -2156.2146 -2156.2146 3.3777587e-08 -2.4372713e-07 6.9116007e-08 2.7594388e-07 -2156.2146 0 34534 -2156.2146 -2156.2146 5.1186394e-09 3.6334969e-09 3.7403695e-09 7.9820517e-09 -2156.2146 0 Loop time of 2.49189 on 1 procs for 1216 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 = -2156.20729071 -2156.21458222 -2156.21458222 Force two-norm initial, final = 4.81417 9.94364e-11 Force max component initial, final = 4.71461 3.00636e-11 Final line search alpha, max atom move = 1 3.00636e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8498 | 1.8498 | 1.8498 | 0.0 | 74.23 Neigh | 0.30727 | 0.30727 | 0.30727 | 0.0 | 12.33 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 4.55 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.06 Other | | 0.2198 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 414.914 Neighbor list builds = 278 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34534 -2156.6238 -2156.6238 -618.86251 146.0936 -24.75394 -1977.9272 -2156.6238 0 34600 -2156.6408 -2156.6408 -44.039475 -68.278456 -75.137026 11.297057 -2156.6408 0 34700 -2156.6415 -2156.6415 24.134484 42.014555 14.258719 16.130178 -2156.6415 0 34800 -2156.6416 -2156.6416 -2.8307918 -2.3663863 -0.083580797 -6.0424083 -2156.6416 0 34900 -2156.6416 -2156.6416 0.33343024 0.33358576 0.88944174 -0.22273679 -2156.6416 0 35000 -2156.6416 -2156.6416 0.53606305 0.54451067 0.42297422 0.64070425 -2156.6416 0 35100 -2156.6416 -2156.6416 0.20440208 -0.082532896 0.30938711 0.38635202 -2156.6416 0 35200 -2156.6416 -2156.6416 0.01481413 0.016579914 0.01011576 0.017746716 -2156.6416 0 35300 -2156.6416 -2156.6416 -0.0082350224 0.0040840902 -0.005884669 -0.022904489 -2156.6416 0 35400 -2156.6416 -2156.6416 0.00096621744 0.0012325036 0.00028028605 0.0013858627 -2156.6416 0 35500 -2156.6416 -2156.6416 -0.0070613554 -0.01397875 -0.008148543 0.0009432265 -2156.6416 0 35600 -2156.6416 -2156.6416 1.5064016e-05 1.4807277e-05 1.5316072e-05 1.5068699e-05 -2156.6416 0 35697 -2156.6416 -2156.6416 -2.4452637e-07 -3.7084949e-08 -1.7896667e-06 1.0931726e-06 -2156.6416 0 Loop time of 2.64004 on 1 procs for 1163 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 = -2156.62378331 -2156.64158662 -2156.64158662 Force two-norm initial, final = 7.58294 7.93706e-09 Force max component initial, final = 7.44875 6.73855e-09 Final line search alpha, max atom move = 1 6.73855e-09 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 70.05 Neigh | 0.48735 | 0.48735 | 0.48735 | 0.0 | 18.46 Comm | 0.083449 | 0.083449 | 0.083449 | 0.0 | 3.16 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.05 Other | | 0.2182 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 414.914 Neighbor list builds = 336 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35697 -2157.1952 -2157.1952 -812.44811 206.05307 4.4270546 -2647.8245 -2157.1952 0 35700 -2157.1973 -2157.1973 180.58692 -493.93039 -235.19524 1270.8864 -2157.1973 0 35800 -2157.2274 -2157.2274 47.289235 174.79193 83.012288 -115.93651 -2157.2274 0 35900 -2157.2277 -2157.2277 -0.37996221 -0.57902537 -0.055959442 -0.5049018 -2157.2277 0 36000 -2157.2277 -2157.2277 -1.6149815 0.23814726 -2.0271422 -3.0559495 -2157.2277 0 36100 -2157.2277 -2157.2277 -0.14709008 -0.26046921 0.034282242 -0.21508326 -2157.2277 0 36200 -2157.2277 -2157.2277 -0.0094457415 -0.043092693 0.029697398 -0.014941929 -2157.2277 0 36300 -2157.2277 -2157.2277 -0.0082138158 -0.014792953 -0.010962266 0.0011137714 -2157.2277 0 36400 -2157.2277 -2157.2277 0.0021166547 0.0086273649 -0.015269735 0.012992335 -2157.2277 0 36500 -2157.2277 -2157.2277 0.00033528776 0.00049099687 -0.00062712017 0.0011419866 -2157.2277 0 36600 -2157.2277 -2157.2277 -2.5073963e-05 -2.8126708e-05 -2.0129137e-05 -2.6966045e-05 -2157.2277 0 36700 -2157.2277 -2157.2277 -1.9074141e-08 -1.3483233e-07 5.2830071e-07 -4.5069081e-07 -2157.2277 0 36759 -2157.2277 -2157.2277 -8.1138406e-09 -2.8694149e-09 -1.8519915e-08 -2.9521917e-09 -2157.2277 0 Loop time of 2.90765 on 1 procs for 1062 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 = -2157.19515704 -2157.22773406 -2157.22773406 Force two-norm initial, final = 10.1528 1.13381e-10 Force max component initial, final = 9.96952 6.97137e-11 Final line search alpha, max atom move = 1 6.97137e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0576 | 2.0576 | 2.0576 | 0.0 | 70.76 Neigh | 0.48415 | 0.48415 | 0.48415 | 0.0 | 16.65 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 4.38 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.04 Other | | 0.2371 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 414.914 Neighbor list builds = 312 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36759 -2157.9297 -2157.9297 -1035.8106 223.41074 -14.99006 -3315.8524 -2157.9297 0 36800 -2157.9777 -2157.9777 365.99061 410.27888 -204.17694 891.86988 -2157.9777 0 36900 -2157.9818 -2157.9818 -0.040966113 16.58723 -20.458354 3.7482256 -2157.9818 0 37000 -2157.9819 -2157.9819 -0.017697646 -3.2395255 16.416634 -13.230202 -2157.9819 0 37100 -2157.9819 -2157.9819 -2.5333879 -2.7251969 -6.7949688 1.9200021 -2157.9819 0 37200 -2157.9819 -2157.9819 1.2011356 1.6718892 -0.21341317 2.144931 -2157.9819 0 37300 -2157.9819 -2157.9819 2.7226698 0.50663211 2.247807 5.4135704 -2157.9819 0 37360 -2157.9819 -2157.9819 -0.068301986 -0.17481472 -0.17179111 0.14169987 -2157.9819 0 Loop time of 1.55741 on 1 procs for 601 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 = -2157.92969555 -2157.98190217 -2157.98190217 Force two-norm initial, final = 12.7042 0.0011619 Force max component initial, final = 12.4814 0.000657785 Final line search alpha, max atom move = 1 0.000657785 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95386 | 0.95386 | 0.95386 | 0.0 | 61.25 Neigh | 0.41598 | 0.41598 | 0.41598 | 0.0 | 26.71 Comm | 0.057798 | 0.057798 | 0.057798 | 0.0 | 3.71 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.1289 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 414.914 Neighbor list builds = 376 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37360 -2158.838 -2158.838 -1233.8967 254.16059 4.1959852 -3960.0466 -2158.838 0 37400 -2158.9092 -2158.9092 -128.35297 -356.10541 39.110707 -68.0642 -2158.9092 0 37500 -2158.9136 -2158.9136 -110.22852 -364.92688 35.565441 -1.3241071 -2158.9136 0 37600 -2158.9144 -2158.9144 0.82867749 10.956847 -3.5864192 -4.8843953 -2158.9144 0 37700 -2158.9144 -2158.9144 7.8121777 -9.150213 9.2458589 23.340887 -2158.9144 0 37800 -2158.9144 -2158.9144 0.61258416 -1.2495348 2.1207004 0.96658685 -2158.9144 0 37900 -2158.9144 -2158.9144 -0.74105234 -0.16908603 -1.599525 -0.45454602 -2158.9144 0 38000 -2158.9144 -2158.9144 -0.50164258 -2.1883051 0.45481186 0.2285655 -2158.9144 0 38100 -2158.9144 -2158.9144 -0.0021686558 0.00081487174 -0.004696986 -0.0026238532 -2158.9144 0 38168 -2158.9144 -2158.9144 -0.09067851 0.018769586 -0.21178333 -0.079021785 -2158.9144 0 Loop time of 2.34562 on 1 procs for 808 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.83802593 -2158.91440871 -2158.91440871 Force two-norm initial, final = 15.169 0.000862385 Force max component initial, final = 14.9011 0.000796624 Final line search alpha, max atom move = 1 0.000796624 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 56.60 Neigh | 0.73822 | 0.73822 | 0.73822 | 0.0 | 31.47 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 4.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Other | | 0.1691 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48082 ave 48082 max 48082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48082 Ave neighs/atom = 414.5 Neighbor list builds = 539 Dangerous builds = 382 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38168 -2159.9295 -2159.9295 -1470.0285 206.73631 -4.1294901 -4612.6924 -2159.9295 0 38200 -2160.0237 -2160.0237 146.07478 11.963477 317.59744 108.66343 -2160.0237 0 38300 -2160.0347 -2160.0347 27.016387 78.943005 -66.252614 68.35877 -2160.0347 0 38400 -2160.0352 -2160.0352 3.810103 10.610186 4.5145537 -3.6944309 -2160.0352 0 38500 -2160.0352 -2160.0352 1.0333646 4.2934648 -1.7747219 0.58135104 -2160.0352 0 38600 -2160.0352 -2160.0352 -0.77117795 0.50527155 -1.3089678 -1.5098376 -2160.0352 0 38700 -2160.0352 -2160.0352 0.50834507 0.75371168 0.56158778 0.20973574 -2160.0352 0 38719 -2160.0352 -2160.0352 0.044343635 0.007248738 0.064290424 0.061491741 -2160.0352 0 Loop time of 2.4551 on 1 procs for 551 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 = -2159.92949561 -2160.03524657 -2160.03524657 Force two-norm initial, final = 17.648 0.000603598 Force max component initial, final = 17.3499 0.000241716 Final line search alpha, max atom move = 1 0.000241716 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 55.61 Neigh | 0.85377 | 0.85377 | 0.85377 | 0.0 | 34.78 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 2.89 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.03 Other | | 0.1642 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48146 ave 48146 max 48146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48146 Ave neighs/atom = 415.052 Neighbor list builds = 437 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38719 -2161.212 -2161.212 -1693.8831 151.6484 -11.445195 -5221.8526 -2161.212 0 38800 -2161.3474 -2161.3474 89.772453 6.5958103 214.57938 48.142165 -2161.3474 0 38900 -2161.351 -2161.351 18.409692 68.731655 55.979463 -69.482042 -2161.351 0 39000 -2161.3512 -2161.3512 4.3514601 -0.65272547 -0.64199629 14.349102 -2161.3512 0 39100 -2161.3512 -2161.3512 -1.4055357 -0.83450145 -0.75595576 -2.62615 -2161.3512 0 39200 -2161.3512 -2161.3512 1.132059 4.7817806 -0.074946619 -1.3106571 -2161.3512 0 39300 -2161.3512 -2161.3512 -1.8546061 -0.28953795 -2.5506017 -2.7236787 -2161.3512 0 39400 -2161.3512 -2161.3512 1.4337466 2.3439404 0.68644241 1.270857 -2161.3512 0 39500 -2161.3512 -2161.3512 -0.078004839 -0.021331133 -0.083608378 -0.129075 -2161.3512 0 39600 -2161.3512 -2161.3512 0.054152056 -0.39512704 0.36531404 0.19226917 -2161.3512 0 39700 -2161.3512 -2161.3512 0.0020255173 -0.11657674 0.068808914 0.053844381 -2161.3512 0 39800 -2161.3512 -2161.3512 0.005890294 -0.0042854674 -1.2689675e-05 0.021969039 -2161.3512 0 39900 -2161.3512 -2161.3512 0.00040184661 0.011835044 -0.017486203 0.0068566985 -2161.3512 0 40000 -2161.3512 -2161.3512 0.00070759629 0.0027611539 -0.001080117 0.00044175196 -2161.3512 0 40100 -2161.3512 -2161.3512 0.00065002711 -0.0018338741 -0.002340982 0.0061249374 -2161.3512 0 40200 -2161.3512 -2161.3512 -0.001891071 0.00043187307 -0.0042663341 -0.0018387521 -2161.3512 0 40300 -2161.3512 -2161.3512 1.3092486e-07 -3.8092179e-06 1.4108712e-06 2.7911213e-06 -2161.3512 0 40400 -2161.3512 -2161.3512 3.296697e-08 -3.2951348e-07 3.0354897e-07 1.2486542e-07 -2161.3512 0 40464 -2161.3512 -2161.3512 2.0649093e-08 -4.8781219e-10 2.7620905e-08 3.4814185e-08 -2161.3512 0 Loop time of 4.67298 on 1 procs for 1745 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.2120409 -2161.35118792 -2161.35118792 Force two-norm initial, final = 19.9655 1.83441e-10 Force max component initial, final = 19.6318 1.30887e-10 Final line search alpha, max atom move = 1 1.30887e-10 Iterations, force evaluations = 1745 3490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2132 | 3.2132 | 3.2132 | 0.0 | 68.76 Neigh | 0.88528 | 0.88528 | 0.88528 | 0.0 | 18.94 Comm | 0.1923 | 0.1923 | 0.1923 | 0.0 | 4.12 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Modify | 0.0019562 | 0.0019562 | 0.0019562 | 0.0 | 0.04 Other | | 0.3798 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48162 ave 48162 max 48162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48162 Ave neighs/atom = 415.19 Neighbor list builds = 611 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40464 -2162.6885 -2162.6885 -1889.154 55.358393 46.957251 -5769.7776 -2162.6885 0 40500 -2162.8479 -2162.8479 -924.3129 108.69301 -1397.2542 -1484.3775 -2162.8479 0 40600 -2162.8619 -2162.8619 -97.628657 -162.42101 -116.57073 -13.894225 -2162.8619 0 40700 -2162.8622 -2162.8622 7.6714319 26.858783 3.9679453 -7.8124322 -2162.8622 0 40800 -2162.8622 -2162.8622 -2.577069 -8.5496784 -0.15693384 0.97540516 -2162.8622 0 40900 -2162.8622 -2162.8622 -0.40327705 -0.56782136 -0.38549618 -0.25651361 -2162.8622 0 41000 -2162.8622 -2162.8622 0.030611408 1.2462092 -0.056806838 -1.0975681 -2162.8622 0 41100 -2162.8622 -2162.8622 -0.092218891 -0.14033194 -0.062589634 -0.073735102 -2162.8622 0 41200 -2162.8622 -2162.8622 0.00037360791 -0.00058880118 -0.0080983703 0.0098079952 -2162.8622 0 41300 -2162.8622 -2162.8622 1.6602718e-05 2.9062492e-05 -2.8358963e-07 2.1029251e-05 -2162.8622 0 41400 -2162.8622 -2162.8622 5.5362188e-09 -6.7353798e-08 4.7061214e-08 3.6901241e-08 -2162.8622 0 41455 -2162.8622 -2162.8622 -1.7604076e-08 -2.0694479e-08 -2.7413941e-08 -4.7038093e-09 -2162.8622 0 Loop time of 2.1515 on 1 procs for 991 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 = -2162.68854581 -2162.86219776 -2162.86219776 Force two-norm initial, final = 22.0509 2.15494e-10 Force max component initial, final = 21.6799 1.02954e-10 Final line search alpha, max atom move = 1 1.02954e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 64.79 Neigh | 0.45453 | 0.45453 | 0.45453 | 0.0 | 21.13 Comm | 0.083535 | 0.083535 | 0.083535 | 0.0 | 3.88 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.06 Other | | 0.2181 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48210 ave 48210 max 48210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48210 Ave neighs/atom = 415.603 Neighbor list builds = 382 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41455 -2164.3444 -2164.3444 -2083.2599 -122.93613 86.879996 -6213.7236 -2164.3444 0 41500 -2164.5371 -2164.5371 -586.42572 -852.64021 -813.51275 -93.124213 -2164.5371 0 41600 -2164.5498 -2164.5498 30.824214 12.890267 47.878301 31.704076 -2164.5498 0 41700 -2164.5505 -2164.5505 -1.8947688 -2.9076232 0.37342774 -3.1501109 -2164.5505 0 41800 -2164.5505 -2164.5505 2.6753222 10.252082 -3.0704544 0.84433922 -2164.5505 0 41900 -2164.5505 -2164.5505 -1.2245695 -1.4953788 0.19568961 -2.3740194 -2164.5505 0 42000 -2164.5505 -2164.5505 -0.63171299 0.051932476 -3.5476118 1.6005404 -2164.5505 0 42100 -2164.5505 -2164.5505 -1.2262978 -1.3165338 -1.0322578 -1.3301017 -2164.5505 0 42200 -2164.5505 -2164.5505 -0.14259409 -0.3624481 0.62537454 -0.69070871 -2164.5505 0 42300 -2164.5505 -2164.5505 -0.07143527 0.018224601 -0.16329315 -0.069237259 -2164.5505 0 42400 -2164.5505 -2164.5505 -0.023176718 0.015225309 -0.044155704 -0.040599759 -2164.5505 0 42500 -2164.5505 -2164.5505 -0.087972323 -0.03885065 -0.14837415 -0.076692172 -2164.5505 0 42600 -2164.5505 -2164.5505 0.0017905181 -0.0042215655 -0.025145372 0.034738492 -2164.5505 0 42603 -2164.5505 -2164.5505 0.00010557232 -0.0014312187 0.00022344204 0.0015244936 -2164.5505 0 Loop time of 2.93679 on 1 procs for 1148 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.34436664 -2164.55049481 -2164.55049481 Force two-norm initial, final = 23.7497 2.19895e-05 Force max component initial, final = 23.3342 5.72515e-06 Final line search alpha, max atom move = 1 5.72515e-06 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0296 | 2.0296 | 2.0296 | 0.0 | 69.11 Neigh | 0.56815 | 0.56815 | 0.56815 | 0.0 | 19.35 Comm | 0.13559 | 0.13559 | 0.13559 | 0.0 | 4.62 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.04 Other | | 0.2018 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48274 ave 48274 max 48274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48274 Ave neighs/atom = 416.155 Neighbor list builds = 522 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42603 -2166.1397 -2166.1397 -2182.7538 -309.42732 198.07064 -6436.9046 -2166.1397 0 42700 -2166.3628 -2166.3628 -924.41066 -1242.1959 -670.21173 -860.82438 -2166.3628 0 42800 -2166.3664 -2166.3664 90.458139 80.270774 115.75507 75.348573 -2166.3664 0 42900 -2166.3667 -2166.3667 8.1760695 20.138967 2.6950127 1.6942288 -2166.3667 0 43000 -2166.3667 -2166.3667 -2.6755288 -6.7735637 -1.9588118 0.70578912 -2166.3667 0 43100 -2166.3667 -2166.3667 0.034606177 0.029988921 0.0394025 0.03442711 -2166.3667 0 43200 -2166.3667 -2166.3667 0.11708436 0.26022911 0.23345786 -0.14243389 -2166.3667 0 43300 -2166.3667 -2166.3667 0.059007423 0.22769583 0.018477057 -0.069150624 -2166.3667 0 43400 -2166.3667 -2166.3667 -0.34683351 -0.29761291 -0.28521963 -0.45766799 -2166.3667 0 43474 -2166.3667 -2166.3667 -0.071023752 -0.11802207 -0.031732664 -0.063316527 -2166.3667 0 Loop time of 3.69262 on 1 procs for 871 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.13968343 -2166.36670409 -2166.36670409 Force two-norm initial, final = 24.6348 0.000565043 Force max component initial, final = 24.1571 0.00044259 Final line search alpha, max atom move = 1 0.00044259 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3909 | 2.3909 | 2.3909 | 0.0 | 64.75 Neigh | 0.77281 | 0.77281 | 0.77281 | 0.0 | 20.93 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 5.44 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.03 Other | | 0.3266 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48274 ave 48274 max 48274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48274 Ave neighs/atom = 416.155 Neighbor list builds = 350 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43474 -2167.9881 -2167.9881 -2197.3741 -588.0041 347.7881 -6351.9064 -2167.9881 0 43500 -2168.1872 -2168.1872 -652.10675 -1522.4016 -537.85444 103.93583 -2168.1872 0 43600 -2168.2127 -2168.2127 -128.57565 -249.77634 -167.41715 31.466544 -2168.2127 0 43700 -2168.2151 -2168.2151 10.280136 5.1609774 20.582023 5.0974061 -2168.2151 0 43800 -2168.2152 -2168.2152 -2.8988621 -11.430514 4.297508 -1.5635806 -2168.2152 0 43900 -2168.2152 -2168.2152 -0.31912991 0.078829654 0.027534698 -1.0637541 -2168.2152 0 44000 -2168.2152 -2168.2152 0.054934567 -0.25008653 0.55619657 -0.14130635 -2168.2152 0 44100 -2168.2152 -2168.2152 -0.043421935 -0.1972226 0.28118649 -0.2142297 -2168.2152 0 44185 -2168.2152 -2168.2152 -0.092095088 -0.097325367 -0.087152704 -0.091807193 -2168.2152 0 Loop time of 3.24185 on 1 procs for 711 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.9881016 -2168.21520434 -2168.21520434 Force two-norm initial, final = 24.4067 0.000804522 Force max component initial, final = 23.8229 0.000364753 Final line search alpha, max atom move = 1 0.000364753 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 54.34 Neigh | 1.0897 | 1.0897 | 1.0897 | 0.0 | 33.61 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 4.34 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.03 Other | | 0.2488 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48250 ave 48250 max 48250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48250 Ave neighs/atom = 415.948 Neighbor list builds = 492 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44185 -2169.7473 -2169.7473 -2078.5774 -923.43243 530.78434 -5843.084 -2169.7473 0 44200 -2169.9024 -2169.9024 46.958249 75.760155 -152.30658 217.42118 -2169.9024 0 44300 -2169.9387 -2169.9387 38.787741 253.55993 78.771773 -215.96848 -2169.9387 0 44400 -2169.9394 -2169.9394 -19.552227 -28.012008 4.167895 -34.812568 -2169.9394 0 44500 -2169.9394 -2169.9394 -21.567733 -13.738452 -25.845498 -25.119249 -2169.9394 0 44600 -2169.9394 -2169.9394 -1.3899031 -0.91383439 -1.9383427 -1.3175322 -2169.9394 0 44700 -2169.9394 -2169.9394 -0.60332508 -0.17979189 -0.59460676 -1.0355766 -2169.9394 0 44800 -2169.9394 -2169.9394 -0.15102179 0.016051816 -0.12771767 -0.3413995 -2169.9394 0 44809 -2169.9394 -2169.9394 0.13582829 0.20973 -0.058728202 0.25648308 -2169.9394 0 Loop time of 2.85022 on 1 procs for 624 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 = -2169.7473064 -2169.93938977 -2169.93938977 Force two-norm initial, final = 22.6781 0.00165594 Force max component initial, final = 21.901 0.000961466 Final line search alpha, max atom move = 1 0.000961466 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 61.26 Neigh | 0.78058 | 0.78058 | 0.78058 | 0.0 | 27.39 Comm | 0.14331 | 0.14331 | 0.14331 | 0.0 | 5.03 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.1793 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48294 ave 48294 max 48294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48294 Ave neighs/atom = 416.328 Neighbor list builds = 416 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44809 -2171.21 -2171.21 -1710.414 -1273.6186 845.82708 -4703.4506 -2171.21 0 44900 -2171.3316 -2171.3316 -288.23108 -287.54127 -159.40078 -417.75118 -2171.3316 0 45000 -2171.334 -2171.334 -11.848869 -1.8542784 4.2564989 -37.948827 -2171.334 0 45100 -2171.334 -2171.334 -0.42307377 -3.2906814 2.2498617 -0.2284016 -2171.334 0 45200 -2171.334 -2171.334 0.38978055 1.0105259 1.3753849 -1.2165692 -2171.334 0 45300 -2171.334 -2171.334 0.17844756 0.12023774 0.15083728 0.26426766 -2171.334 0 45391 -2171.334 -2171.334 0.02653325 0.079951466 0.051682753 -0.05203447 -2171.334 0 Loop time of 2.90483 on 1 procs for 582 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 = -2171.20995859 -2171.33400591 -2171.33400591 Force two-norm initial, final = 18.8612 0.000486227 Force max component initial, final = 17.6197 0.000299393 Final line search alpha, max atom move = 1 0.000299393 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 57.09 Neigh | 0.87416 | 0.87416 | 0.87416 | 0.0 | 30.09 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 4.51 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.02 Other | | 0.2405 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 402 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45391 -2172.1615 -2172.1615 -1113.8944 -1585.2316 1209.1894 -2965.6409 -2172.1615 0 45400 -2172.1941 -2172.1941 -109.66476 -66.750433 -90.853447 -171.3904 -2172.1941 0 45500 -2172.2108 -2172.2108 0.92694481 17.482517 -78.712052 64.010369 -2172.2108 0 45600 -2172.211 -2172.211 0.5636135 -0.26833079 1.5025256 0.45664565 -2172.211 0 45700 -2172.211 -2172.211 0.21806124 0.1439229 0.19080301 0.31945782 -2172.211 0 45800 -2172.211 -2172.211 -2.3753656 -4.7280291 -3.0964785 0.69841066 -2172.211 0 45900 -2172.211 -2172.211 0.22749845 0.45903925 0.29166357 -0.068207482 -2172.211 0 46000 -2172.211 -2172.211 -0.18981308 -0.43143524 -0.02622642 -0.11177758 -2172.211 0 46035 -2172.211 -2172.211 -0.043521041 -0.078271109 -0.055106805 0.002814793 -2172.211 0 Loop time of 2.5367 on 1 procs for 644 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.16147966 -2172.21104452 -2172.21104452 Force two-norm initial, final = 13.5719 0.000367066 Force max component initial, final = 11.1049 0.000293063 Final line search alpha, max atom move = 1 0.000293063 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 67.17 Neigh | 0.52191 | 0.52191 | 0.52191 | 0.0 | 20.57 Comm | 0.091444 | 0.091444 | 0.091444 | 0.0 | 3.60 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.03 Other | | 0.2187 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48501 ave 48501 max 48501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48501 Ave neighs/atom = 418.112 Neighbor list builds = 302 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46035 -2172.4828 -2172.4828 -355.23492 -1645.5129 1532.4381 -952.62993 -2172.4828 0 46100 -2172.4891 -2172.4891 -4.7883295 -19.676266 10.713927 -5.4026492 -2172.4891 0 46200 -2172.4892 -2172.4892 -1.5169077 -2.8121099 -2.409308 0.67069486 -2172.4892 0 46300 -2172.4892 -2172.4892 3.6552832 5.4755704 6.5560038 -1.0657244 -2172.4892 0 46400 -2172.4892 -2172.4892 -1.3775697 -2.8832829 0.32514654 -1.5745727 -2172.4892 0 46500 -2172.4892 -2172.4892 0.17323091 0.18285524 -0.17611844 0.51295593 -2172.4892 0 46600 -2172.4892 -2172.4892 0.043750008 -0.077610779 0.13486958 0.073991228 -2172.4892 0 46700 -2172.4892 -2172.4892 0.086273212 0.070559072 -0.014403935 0.2026645 -2172.4892 0 46800 -2172.4892 -2172.4892 0.02929144 0.058992083 0.020058091 0.0088241466 -2172.4892 0 46805 -2172.4892 -2172.4892 0.0014271931 0.0081012963 -0.0029030581 -0.00091665881 -2172.4892 0 Loop time of 2.84901 on 1 procs for 770 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 = -2172.48278423 -2172.489239 -2172.489239 Force two-norm initial, final = 9.17162 3.73923e-05 Force max component initial, final = 6.16012 3.03332e-05 Final line search alpha, max atom move = 1 3.03332e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9397 | 1.9397 | 1.9397 | 0.0 | 68.08 Neigh | 0.50082 | 0.50082 | 0.50082 | 0.0 | 17.58 Comm | 0.067682 | 0.067682 | 0.067682 | 0.0 | 2.38 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.03 Other | | 0.3399 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 244 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46805 -2172.4001 -2172.4001 116.67928 21.907106 17.744233 310.38649 -2172.4001 0 46900 -2172.4006 -2172.4006 -10.704635 -20.973266 -10.122013 -1.018625 -2172.4006 0 47000 -2172.4006 -2172.4006 -1.6293368 -7.7484829 -0.76944326 3.6299157 -2172.4006 0 47100 -2172.4006 -2172.4006 -0.079824979 -0.13146288 -0.047034204 -0.060977858 -2172.4006 0 47200 -2172.4006 -2172.4006 -0.012581122 -0.012811501 -0.00059840072 -0.024333465 -2172.4006 0 47300 -2172.4006 -2172.4006 3.986343e-05 -0.0029710589 0.0037983777 -0.00070772853 -2172.4006 0 47400 -2172.4006 -2172.4006 0.00017319869 -0.00085950688 -0.0023635576 0.0037426605 -2172.4006 0 47500 -2172.4006 -2172.4006 6.6471399e-06 6.0102565e-06 -1.0629091e-05 2.4560254e-05 -2172.4006 0 47600 -2172.4006 -2172.4006 -9.9760906e-08 2.0452649e-08 2.8968428e-09 -3.2263221e-07 -2172.4006 0 47619 -2172.4006 -2172.4006 1.3797159e-07 9.2116855e-09 -6.7688934e-08 4.7239201e-07 -2172.4006 0 Loop time of 2.60827 on 1 procs for 814 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 = -2172.40010341 -2172.4006088 -2172.4006088 Force two-norm initial, final = 1.1912 1.79599e-09 Force max component initial, final = 1.16187 1.76829e-09 Final line search alpha, max atom move = 1 1.76829e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8593 | 1.8593 | 1.8593 | 0.0 | 71.29 Neigh | 0.30174 | 0.30174 | 0.30174 | 0.0 | 11.57 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 5.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.03 Other | | 0.3014 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47619 -2172.1319 -2172.1319 351.79179 -1580.0536 1697.9022 937.52671 -2172.1319 0 47700 -2172.1379 -2172.1379 -0.33111363 -10.401673 13.894795 -4.4864626 -2172.1379 0 47800 -2172.138 -2172.138 1.2390427 2.2762501 0.88308551 0.55779266 -2172.138 0 47900 -2172.138 -2172.138 -0.5265967 0.93019769 -1.8736079 -0.63637992 -2172.138 0 48000 -2172.138 -2172.138 -0.089838119 -0.18798817 0.079364917 -0.1608911 -2172.138 0 48100 -2172.138 -2172.138 0.28071003 0.37871269 0.058816925 0.40460047 -2172.138 0 48200 -2172.138 -2172.138 0.030338536 0.11087459 0.074391236 -0.094250218 -2172.138 0 48242 -2172.138 -2172.138 0.029862227 0.037499062 0.0017376492 0.050349969 -2172.138 0 Loop time of 2.35539 on 1 procs for 623 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 = -2172.13190911 -2172.13801001 -2172.13801001 Force two-norm initial, final = 9.39286 0.000241945 Force max component initial, final = 6.35591 0.000188475 Final line search alpha, max atom move = 1 0.000188475 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 63.32 Neigh | 0.52639 | 0.52639 | 0.52639 | 0.0 | 22.35 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 4.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.03 Other | | 0.2251 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 222 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48242 -2171.5198 -2171.5198 819.01235 -1402.5952 1704.5548 2155.0774 -2171.5198 0 48300 -2171.5432 -2171.5432 -48.527651 -39.699578 -36.321672 -69.561704 -2171.5432 0 48400 -2171.5441 -2171.5441 -14.593017 -36.873172 6.6853053 -13.591184 -2171.5441 0 48500 -2171.5441 -2171.5441 3.7632814 3.58886 7.5553448 0.14563927 -2171.5441 0 48600 -2171.5441 -2171.5441 0.18972974 0.20388602 0.42909971 -0.063796517 -2171.5441 0 48700 -2171.5441 -2171.5441 0.40834372 -0.095398735 0.09117185 1.229258 -2171.5441 0 48800 -2171.5441 -2171.5441 0.083836164 0.13429294 -0.052207742 0.1694233 -2171.5441 0 48900 -2171.5441 -2171.5441 0.038088762 0.051016614 0.023117238 0.040132435 -2171.5441 0 49000 -2171.5441 -2171.5441 0.11127168 0.17901869 0.24745189 -0.092655546 -2171.5441 0 49003 -2171.5441 -2171.5441 0.042330761 0.18003694 0.011600013 -0.06464467 -2171.5441 0 Loop time of 3.4811 on 1 procs for 761 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.51984336 -2171.54409754 -2171.54409754 Force two-norm initial, final = 11.6685 0.000764002 Force max component initial, final = 8.06788 0.000674278 Final line search alpha, max atom move = 1 0.000674278 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2135 | 2.2135 | 2.2135 | 0.0 | 63.59 Neigh | 0.78787 | 0.78787 | 0.78787 | 0.0 | 22.63 Comm | 0.21994 | 0.21994 | 0.21994 | 0.0 | 6.32 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.03 Other | | 0.2587 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 378 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49003 -2170.7738 -2170.7738 1081.3026 -1114.6962 1587.4128 2771.1912 -2170.7738 0 49100 -2170.8102 -2170.8102 41.63625 30.649782 65.719077 28.539891 -2170.8102 0 49200 -2170.8107 -2170.8107 2.8099326 12.907245 -24.594709 20.117261 -2170.8107 0 49300 -2170.8108 -2170.8108 -5.3076199 -6.8606354 -4.6296351 -4.4325892 -2170.8108 0 49400 -2170.8108 -2170.8108 -0.20647257 -0.23323751 -0.48030889 0.0941287 -2170.8108 0 49500 -2170.8108 -2170.8108 0.76964759 1.6147468 2.2319145 -1.5377185 -2170.8108 0 49600 -2170.8108 -2170.8108 -0.1018369 -0.030103035 -0.25267431 -0.02273335 -2170.8108 0 49700 -2170.8108 -2170.8108 0.098594923 0.040923635 0.32784955 -0.072988417 -2170.8108 0 49800 -2170.8108 -2170.8108 -0.008339085 -0.0026873135 -0.041707956 0.019378014 -2170.8108 0 49812 -2170.8108 -2170.8108 -0.025752989 -0.021741065 0.03659505 -0.092112951 -2170.8108 0 Loop time of 3.14441 on 1 procs for 809 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 = -2170.77381924 -2170.81080112 -2170.81080112 Force two-norm initial, final = 12.8365 0.000411705 Force max component initial, final = 10.3762 0.000344882 Final line search alpha, max atom move = 1 0.000344882 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 56.88 Neigh | 0.77305 | 0.77305 | 0.77305 | 0.0 | 24.59 Comm | 0.2096 | 0.2096 | 0.2096 | 0.0 | 6.67 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.03 Other | | 0.372 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 410 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49812 -2170.0451 -2170.0451 1095.2621 -911.63558 1365.1964 2832.2255 -2170.0451 0 49900 -2170.081 -2170.081 -93.42793 -15.892073 -207.23277 -57.158949 -2170.081 0 50000 -2170.082 -2170.082 -3.8596099 -4.826169 -4.1502814 -2.6023793 -2170.082 0 50100 -2170.082 -2170.082 -2.15123 -2.1989509 -3.3729323 -0.88180676 -2170.082 0 50200 -2170.0821 -2170.0821 4.5168657 6.5768306 -5.051942 12.025708 -2170.0821 0 50300 -2170.0821 -2170.0821 0.61653573 -0.66965104 2.4398333 0.079424875 -2170.0821 0 50400 -2170.0821 -2170.0821 0.060626761 0.53043848 -0.34751919 -0.0010390043 -2170.0821 0 50500 -2170.0821 -2170.0821 0.069328519 0.18627246 -0.079068615 0.10078171 -2170.0821 0 50600 -2170.0821 -2170.0821 -0.091100348 0.11692253 0.33569744 -0.72592102 -2170.0821 0 50632 -2170.0821 -2170.0821 -0.087527332 -0.16741666 -0.12310311 0.027937776 -2170.0821 0 Loop time of 4.22997 on 1 procs for 820 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 = -2170.04514034 -2170.08205728 -2170.08205728 Force two-norm initial, final = 12.4367 0.000868369 Force max component initial, final = 10.6072 0.000627235 Final line search alpha, max atom move = 1 0.000627235 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5633 | 2.5633 | 2.5633 | 0.0 | 60.60 Neigh | 1.1574 | 1.1574 | 1.1574 | 0.0 | 27.36 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 4.68 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.03 Other | | 0.31 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 408 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50632 -2169.4197 -2169.4197 898.71007 -718.95822 1037.6695 2377.4189 -2169.4197 0 50700 -2169.4464 -2169.4464 10.483035 14.968334 7.4346886 9.0460809 -2169.4464 0 50800 -2169.447 -2169.447 1.1358042 -14.089664 -0.84646048 18.343537 -2169.447 0 50900 -2169.447 -2169.447 -2.3536532 -3.2255822 -2.9457684 -0.88960899 -2169.447 0 51000 -2169.447 -2169.447 -0.049577046 2.9668235 -3.6197941 0.50423944 -2169.447 0 51100 -2169.447 -2169.447 -0.1134708 -0.24113203 -0.041729072 -0.057551296 -2169.447 0 51200 -2169.447 -2169.447 0.047142208 0.13986038 -0.016719631 0.018285872 -2169.447 0 51300 -2169.447 -2169.447 -0.028142725 -0.044195541 0.00038512662 -0.04061776 -2169.447 0 51311 -2169.447 -2169.447 0.006872951 0.063010712 0.004307674 -0.046699533 -2169.447 0 Loop time of 2.81387 on 1 procs for 679 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 = -2169.41970895 -2169.44704239 -2169.44704239 Force two-norm initial, final = 10.244 0.000332811 Force max component initial, final = 8.90592 0.000236109 Final line search alpha, max atom move = 1 0.000236109 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8488 | 1.8488 | 1.8488 | 0.0 | 65.70 Neigh | 0.57404 | 0.57404 | 0.57404 | 0.0 | 20.40 Comm | 0.15974 | 0.15974 | 0.15974 | 0.0 | 5.68 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.2303 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 316 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51311 -2168.9424 -2168.9424 713.45849 -495.8387 784.48332 1851.7308 -2168.9424 0 51400 -2168.9586 -2168.9586 19.382591 30.882852 15.870217 11.394703 -2168.9586 0 51500 -2168.9588 -2168.9588 -8.6581228 1.5900005 -0.97711306 -26.587256 -2168.9588 0 51600 -2168.9588 -2168.9588 10.407807 -4.8184015 32.105006 3.9368163 -2168.9588 0 51700 -2168.9588 -2168.9588 -0.5148733 -0.26244252 -0.42904712 -0.85313026 -2168.9588 0 51800 -2168.9588 -2168.9588 -0.091104338 -0.14700072 0.025085609 -0.1513979 -2168.9588 0 51900 -2168.9588 -2168.9588 -0.10096761 -0.076183585 0.069258246 -0.29597749 -2168.9588 0 51940 -2168.9588 -2168.9588 0.0030728929 -7.7842006e-06 0.0029904514 0.0062360114 -2168.9588 0 Loop time of 2.3943 on 1 procs for 629 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.94243297 -2168.95877303 -2168.95877303 Force two-norm initial, final = 7.88285 4.36189e-05 Force max component initial, final = 6.93804 2.33644e-05 Final line search alpha, max atom move = 1 2.33644e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5082 | 1.5082 | 1.5082 | 0.0 | 62.99 Neigh | 0.58072 | 0.58072 | 0.58072 | 0.0 | 24.25 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 4.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.03 Other | | 0.1874 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 Neighbor list builds = 272 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51940 -2168.6409 -2168.6409 448.58523 -290.14073 461.04243 1174.854 -2168.6409 0 52000 -2168.6472 -2168.6472 -29.019442 -84.475968 39.395209 -41.977567 -2168.6472 0 52100 -2168.6476 -2168.6476 -6.3316938 0.82923691 -6.5908995 -13.233419 -2168.6476 0 52200 -2168.6476 -2168.6476 -1.7761821 -5.0530058 -2.5682723 2.2927319 -2168.6476 0 52300 -2168.6476 -2168.6476 -0.07212286 -0.44969126 0.013511024 0.21981165 -2168.6476 0 52400 -2168.6476 -2168.6476 0.014310403 0.0078760294 0.023740747 0.011314431 -2168.6476 0 52500 -2168.6476 -2168.6476 0.0062494695 0.005684983 0.0058446617 0.0072187639 -2168.6476 0 52538 -2168.6476 -2168.6476 -0.00056420589 0.0063130106 0.0066561685 -0.014661797 -2168.6476 0 Loop time of 2.35088 on 1 procs for 598 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 = -2168.64089879 -2168.64758379 -2168.64758379 Force two-norm initial, final = 4.93174 6.94819e-05 Force max component initial, final = 4.40263 5.49426e-05 Final line search alpha, max atom move = 1 5.49426e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5864 | 1.5864 | 1.5864 | 0.0 | 67.48 Neigh | 0.53456 | 0.53456 | 0.53456 | 0.0 | 22.74 Comm | 0.080461 | 0.080461 | 0.080461 | 0.0 | 3.42 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.1485 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 Neighbor list builds = 262 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52538 -2168.5249 -2168.5249 163.1573 -134.41927 172.13424 451.75694 -2168.5249 0 52600 -2168.5259 -2168.5259 -11.287834 -0.79315204 -8.4821868 -24.588163 -2168.5259 0 52700 -2168.5259 -2168.5259 10.269276 15.013571 4.5336606 11.260597 -2168.5259 0 52800 -2168.5259 -2168.5259 -0.01242563 0.58215197 0.064278763 -0.68370763 -2168.5259 0 52900 -2168.5259 -2168.5259 0.00032967912 -0.37876098 -0.86413726 1.2438873 -2168.5259 0 52958 -2168.5259 -2168.5259 0.14484138 0.13732192 0.10665156 0.19055064 -2168.5259 0 Loop time of 1.63118 on 1 procs for 420 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.52488338 -2168.52591502 -2168.52591502 Force two-norm initial, final = 1.9119 0.000991513 Force max component initial, final = 1.69308 0.000714134 Final line search alpha, max atom move = 1 0.000714134 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 62.34 Neigh | 0.41531 | 0.41531 | 0.41531 | 0.0 | 25.46 Comm | 0.059653 | 0.059653 | 0.059653 | 0.0 | 3.66 Output | 0.020129 | 0.020129 | 0.020129 | 0.0 | 1.23 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.03 Other | | 0.1187 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 170 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52958 -2168.598 -2168.598 -104.67759 46.358611 -100.52501 -259.86638 -2168.598 0 53000 -2168.5983 -2168.5983 1.6937872 1.3852334 6.4551737 -2.7590456 -2168.5983 0 53100 -2168.5983 -2168.5983 -2.0178429 -4.6830275 -0.54123866 -0.8292625 -2168.5983 0 53200 -2168.5983 -2168.5983 0.19735396 -0.31017737 0.35653393 0.54570533 -2168.5983 0 53300 -2168.5983 -2168.5983 0.23254009 -0.2249701 1.2195273 -0.29693692 -2168.5983 0 53400 -2168.5983 -2168.5983 5.9754534e-05 0.014071281 -0.004353103 -0.0095389142 -2168.5983 0 53500 -2168.5983 -2168.5983 4.2750344e-05 0.0016120163 0.0063813085 -0.0078650738 -2168.5983 0 53600 -2168.5983 -2168.5983 -0.011992696 -0.02187829 -0.003340625 -0.010759173 -2168.5983 0 53700 -2168.5983 -2168.5983 -0.00021895334 0.0021190959 -0.0050334857 0.0022575298 -2168.5983 0 53774 -2168.5983 -2168.5983 -1.1996545e-05 -1.0822202e-05 -1.2881282e-05 -1.2286152e-05 -2168.5983 0 Loop time of 2.7241 on 1 procs for 816 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 = -2168.59798054 -2168.59830215 -2168.59830215 Force two-norm initial, final = 1.07513 1.18622e-07 Force max component initial, final = 0.973957 4.82769e-08 Final line search alpha, max atom move = 1 4.82769e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1307 | 2.1307 | 2.1307 | 0.0 | 78.22 Neigh | 0.21379 | 0.21379 | 0.21379 | 0.0 | 7.85 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 4.94 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.244 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53774 -2168.8572 -2168.8572 -367.10511 225.63102 -368.3472 -958.59913 -2168.8572 0 53800 -2168.8611 -2168.8611 -222.6158 -241.99921 -335.9833 -89.864891 -2168.8611 0 53900 -2168.8616 -2168.8616 -14.851803 -31.305538 -40.532147 27.282276 -2168.8616 0 54000 -2168.8617 -2168.8617 -0.55527132 -0.47785991 -0.6882058 -0.49974824 -2168.8617 0 54100 -2168.8617 -2168.8617 -0.33624709 -2.1830169 -0.72320766 1.8974833 -2168.8617 0 54200 -2168.8617 -2168.8617 0.040231159 -0.25319052 0.31512796 0.058756033 -2168.8617 0 54300 -2168.8617 -2168.8617 0.15077001 0.008622202 0.12348364 0.3202042 -2168.8617 0 54400 -2168.8617 -2168.8617 -0.027197219 -0.04671136 0.0013576939 -0.036237992 -2168.8617 0 54500 -2168.8617 -2168.8617 0.02413339 0.021325056 0.029157981 0.021917133 -2168.8617 0 54559 -2168.8617 -2168.8617 -0.029110827 -0.082419968 -0.04944242 0.044529908 -2168.8617 0 Loop time of 2.95621 on 1 procs for 785 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 = -2168.85716881 -2168.8616813 -2168.8616813 Force two-norm initial, final = 4.00234 0.000415025 Force max component initial, final = 3.59266 0.000308861 Final line search alpha, max atom move = 1 0.000308861 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 63.16 Neigh | 0.65064 | 0.65064 | 0.65064 | 0.0 | 22.01 Comm | 0.084085 | 0.084085 | 0.084085 | 0.0 | 2.84 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.03 Other | | 0.3532 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 292 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54559 -2169.2949 -2169.2949 -585.32677 452.11496 -629.46992 -1578.6254 -2169.2949 0 54600 -2169.3067 -2169.3067 -15.301587 -10.939379 -70.102827 35.137445 -2169.3067 0 54700 -2169.3075 -2169.3075 -8.5681947 -3.4102924 -8.8045809 -13.489711 -2169.3075 0 54800 -2169.3075 -2169.3075 0.098011735 -0.076681152 -0.37519402 0.74591038 -2169.3075 0 54900 -2169.3075 -2169.3075 -3.4141835 -2.0346896 -3.6730552 -4.5348056 -2169.3075 0 55000 -2169.3075 -2169.3075 -0.69459331 -1.0251911 -0.2829208 -0.77566805 -2169.3075 0 55100 -2169.3075 -2169.3075 -0.077033178 -0.60341445 0.17662653 0.19568839 -2169.3075 0 55200 -2169.3075 -2169.3075 -0.14703331 -0.35309889 0.21835389 -0.30635493 -2169.3075 0 55300 -2169.3075 -2169.3075 0.13666088 0.12022369 0.21494002 0.074818935 -2169.3075 0 55400 -2169.3075 -2169.3075 -0.096350358 -0.2837946 0.026339458 -0.03159593 -2169.3075 0 55500 -2169.3075 -2169.3075 -0.021870797 -0.009679747 -0.04256409 -0.013368554 -2169.3075 0 55600 -2169.3075 -2169.3075 -0.11522934 0.081208165 -0.15151564 -0.27538055 -2169.3075 0 55700 -2169.3075 -2169.3075 0.0028132027 0.0011764245 0.0019918161 0.0052713674 -2169.3075 0 55800 -2169.3075 -2169.3075 0.00024293655 0.0011483832 -0.0015577503 0.0011381768 -2169.3075 0 55832 -2169.3075 -2169.3075 0.0012775602 -0.0013405557 0.00051159689 0.0046616395 -2169.3075 0 Loop time of 4.15142 on 1 procs for 1273 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 = -2169.2948549 -2169.3075365 -2169.3075365 Force two-norm initial, final = 6.69338 1.8436e-05 Force max component initial, final = 5.91589 1.74699e-05 Final line search alpha, max atom move = 1 1.74699e-05 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0787 | 3.0787 | 3.0787 | 0.0 | 74.16 Neigh | 0.61707 | 0.61707 | 0.61707 | 0.0 | 14.86 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 2.87 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.03 Other | | 0.3348 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 328 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55832 -2169.8885 -2169.8885 -788.34567 604.46147 -878.42826 -2091.0702 -2169.8885 0 55900 -2169.911 -2169.911 -7.5001017 10.315308 4.0592836 -36.874897 -2169.911 0 56000 -2169.9115 -2169.9115 0.055421307 2.6121453 0.91703013 -3.3629115 -2169.9115 0 56100 -2169.9115 -2169.9115 6.8438299 13.524985 2.5886322 4.4178725 -2169.9115 0 56200 -2169.9115 -2169.9115 2.5918244 0.6618328 0.37101396 6.7426266 -2169.9115 0 56300 -2169.9115 -2169.9115 -0.10575214 -0.098920084 0.08055828 -0.29889462 -2169.9115 0 56400 -2169.9115 -2169.9115 -0.20389476 -0.31659086 0.47122458 -0.766318 -2169.9115 0 56446 -2169.9115 -2169.9115 -0.0087862091 -0.036320093 -0.076176983 0.086138449 -2169.9115 0 Loop time of 2.53329 on 1 procs for 614 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 = -2169.88848097 -2169.91147933 -2169.91147933 Force two-norm initial, final = 8.93411 0.000564133 Force max component initial, final = 7.83518 0.00032277 Final line search alpha, max atom move = 1 0.00032277 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 56.27 Neigh | 0.64433 | 0.64433 | 0.64433 | 0.0 | 25.43 Comm | 0.1444 | 0.1444 | 0.1444 | 0.0 | 5.70 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.03 Other | | 0.3181 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 300 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56446 -2170.5953 -2170.5953 -922.93786 802.28823 -1124.6945 -2446.4073 -2170.5953 0 56500 -2170.6261 -2170.6261 -53.474338 -174.59408 -202.79941 216.97047 -2170.6261 0 56600 -2170.6274 -2170.6274 -66.655299 -80.995165 8.1419454 -127.11268 -2170.6274 0 56700 -2170.6275 -2170.6275 -3.7003715 0.63213911 -12.283518 0.55026462 -2170.6275 0 56800 -2170.6275 -2170.6275 0.27982301 0.82704644 0.14415694 -0.13173435 -2170.6275 0 56900 -2170.6275 -2170.6275 -0.054591643 -0.04036594 0.028518733 -0.15192772 -2170.6275 0 57000 -2170.6275 -2170.6275 0.12493592 0.079359807 0.087330209 0.20811776 -2170.6275 0 57100 -2170.6275 -2170.6275 0.25301183 0.40210046 0.42103746 -0.064102432 -2170.6275 0 57200 -2170.6275 -2170.6275 0.030266206 0.13316758 0.26714097 -0.30950993 -2170.6275 0 57269 -2170.6275 -2170.6275 -0.0087311407 0.022598747 0.051058772 -0.099850941 -2170.6275 0 Loop time of 2.65302 on 1 procs for 823 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 = -2170.59529489 -2170.62746162 -2170.62746162 Force two-norm initial, final = 10.6864 0.000515315 Force max component initial, final = 9.1649 0.000374086 Final line search alpha, max atom move = 1 0.000374086 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 59.84 Neigh | 0.64916 | 0.64916 | 0.64916 | 0.0 | 24.47 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 5.37 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.04 Other | | 0.2726 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 314 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57269 -2171.3421 -2171.3421 -993.78254 995.58917 -1351.7742 -2625.1626 -2171.3421 0 57300 -2171.374 -2171.374 37.947665 19.585648 76.346236 17.911109 -2171.374 0 57400 -2171.3774 -2171.3774 -29.170434 46.647674 15.926791 -150.08577 -2171.3774 0 57500 -2171.3779 -2171.3779 -0.19879799 3.6337688 -3.3596527 -0.87051005 -2171.3779 0 57600 -2171.3779 -2171.3779 -3.5139471 -6.8729508 1.9689483 -5.6378386 -2171.3779 0 57700 -2171.3779 -2171.3779 -0.26833399 -1.9191902 -1.0180018 2.13219 -2171.3779 0 57800 -2171.3779 -2171.3779 0.45387519 0.3662537 0.30093242 0.69443945 -2171.3779 0 57900 -2171.3779 -2171.3779 -0.21325208 -0.39108315 -0.041169985 -0.2075031 -2171.3779 0 58000 -2171.3779 -2171.3779 0.12729594 0.0042013666 0.17219044 0.20549601 -2171.3779 0 58100 -2171.3779 -2171.3779 0.031157288 0.019229146 0.029757641 0.044485076 -2171.3779 0 58136 -2171.3779 -2171.3779 -0.0022518172 -0.037960894 -0.016824533 0.048029976 -2171.3779 0 Loop time of 3.64617 on 1 procs for 867 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.34205121 -2171.3779451 -2171.3779451 Force two-norm initial, final = 11.8299 0.000282524 Force max component initial, final = 9.83243 0.000179905 Final line search alpha, max atom move = 1 0.000179905 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3645 | 2.3645 | 2.3645 | 0.0 | 64.85 Neigh | 0.765 | 0.765 | 0.765 | 0.0 | 20.98 Comm | 0.18553 | 0.18553 | 0.18553 | 0.0 | 5.09 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.03 Other | | 0.3298 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 396 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58136 -2172.0063 -2172.0063 -842.41749 1221.0668 -1536.641 -2211.6782 -2172.0063 0 58200 -2172.0327 -2172.0327 -39.866431 -16.803474 40.642579 -143.4384 -2172.0327 0 58300 -2172.0338 -2172.0338 20.800445 -1.3054976 34.023337 29.683495 -2172.0338 0 58400 -2172.0338 -2172.0338 -9.0608024 -35.078077 -10.600136 18.495807 -2172.0338 0 58500 -2172.0338 -2172.0338 0.17283166 0.011046918 0.097826066 0.40962201 -2172.0338 0 58600 -2172.0338 -2172.0338 0.34357649 0.28879664 0.53260502 0.20932782 -2172.0338 0 58700 -2172.0338 -2172.0338 -0.052182889 -0.082389864 0.26635607 -0.34051487 -2172.0338 0 58800 -2172.0338 -2172.0338 -0.2584233 -0.33293846 -0.12718464 -0.31514679 -2172.0338 0 58870 -2172.0338 -2172.0338 0.018119092 -0.10045667 0.28578244 -0.13096849 -2172.0338 0 Loop time of 3.34096 on 1 procs for 734 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 = -2172.00629203 -2172.03382837 -2172.03382837 Force two-norm initial, final = 11.2015 0.00124058 Force max component initial, final = 8.28184 0.00107013 Final line search alpha, max atom move = 1 0.00107013 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1083 | 2.1083 | 2.1083 | 0.0 | 63.11 Neigh | 0.82776 | 0.82776 | 0.82776 | 0.0 | 24.78 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 3.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.74 Other | | 0.2681 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 359 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58870 -2172.4061 -2172.4061 -488.8559 1466.9741 -1630.8204 -1302.7213 -2172.4061 0 58900 -2172.4158 -2172.4158 -45.086259 -11.104066 -16.06631 -108.0884 -2172.4158 0 59000 -2172.4166 -2172.4166 10.589881 -51.168781 43.815722 39.122703 -2172.4166 0 59100 -2172.4167 -2172.4167 -0.13426087 0.4041442 -0.47799226 -0.32893456 -2172.4167 0 59200 -2172.4167 -2172.4167 -1.079534 -1.375231 -1.2702077 -0.59316318 -2172.4167 0 59300 -2172.4167 -2172.4167 0.023722315 0.035908798 -0.062212605 0.097470752 -2172.4167 0 59400 -2172.4167 -2172.4167 -0.16278498 0.198959 -0.48144287 -0.20587106 -2172.4167 0 59500 -2172.4167 -2172.4167 0.007391835 -0.033642972 -0.046613837 0.10243231 -2172.4167 0 59600 -2172.4167 -2172.4167 -0.01628173 -0.031277668 0.010245319 -0.027812842 -2172.4167 0 59700 -2172.4167 -2172.4167 -0.00036170608 5.7052896e-05 -0.0032324785 0.0020903074 -2172.4167 0 59800 -2172.4167 -2172.4167 -7.8574809e-06 1.7432543e-05 9.3812044e-06 -5.038619e-05 -2172.4167 0 59827 -2172.4167 -2172.4167 3.2311625e-07 0.00016496087 -0.00051487549 0.00035088396 -2172.4167 0 Loop time of 3.65221 on 1 procs for 957 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 = -2172.40607456 -2172.4166841 -2172.4166841 Force two-norm initial, final = 9.60406 2.41634e-06 Force max component initial, final = 6.10561 1.92788e-06 Final line search alpha, max atom move = 1 1.92788e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5388 | 2.5388 | 2.5388 | 0.0 | 69.51 Neigh | 0.6426 | 0.6426 | 0.6426 | 0.0 | 17.59 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 4.03 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.017269 | 0.017269 | 0.017269 | 0.0 | 0.47 Other | | 0.306 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48598 Ave neighs/atom = 418.948 Neighbor list builds = 280 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59827 -2172.3318 -2172.3318 111.78932 1645.8862 -1604.7749 294.25665 -2172.3318 0 59900 -2172.3339 -2172.3339 -1.7649989 -2.8230784 -2.0591003 -0.41281801 -2172.3339 0 60000 -2172.3339 -2172.3339 -0.12220941 -1.8456928 1.5346716 -0.055606949 -2172.3339 0 60100 -2172.3339 -2172.3339 0.0041875221 0.0079345487 0.018680667 -0.014052649 -2172.3339 0 60145 -2172.3339 -2172.3339 0.14609031 0.26330756 0.08242487 0.092538515 -2172.3339 0 Loop time of 1.30422 on 1 procs for 318 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.33180203 -2172.3338817 -2172.3338817 Force two-norm initial, final = 8.67853 0.00109552 Force max component initial, final = 6.16135 0.000985449 Final line search alpha, max atom move = 1 0.000985449 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91725 | 0.91725 | 0.91725 | 0.0 | 70.33 Neigh | 0.29116 | 0.29116 | 0.29116 | 0.0 | 22.32 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 2.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.03 Other | | 0.06892 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 132 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60145 -2171.6305 -2171.6305 921.31391 1717.0212 -1425.9737 2472.8942 -2171.6305 0 60200 -2171.6601 -2171.6601 34.552438 61.280351 -13.2862 55.663162 -2171.6601 0 60300 -2171.6619 -2171.6619 -4.2580333 -5.9793703 -2.7035994 -4.0911301 -2171.6619 0 60400 -2171.662 -2171.662 -0.24851107 0.20706502 0.17661143 -1.1292096 -2171.662 0 60500 -2171.662 -2171.662 -2.2427975 -3.5219062 0.2639732 -3.4704594 -2171.662 0 60600 -2171.662 -2171.662 0.40551773 1.1163662 0.47798811 -0.37780119 -2171.662 0 60700 -2171.662 -2171.662 -0.041484396 -0.02253811 -0.0041749545 -0.097740123 -2171.662 0 60800 -2171.662 -2171.662 -0.033603815 -0.0039834049 0.00184534 -0.098673381 -2171.662 0 60900 -2171.662 -2171.662 -0.0015599963 -0.0042588543 0.059395023 -0.059816158 -2171.662 0 61000 -2171.662 -2171.662 4.0115558e-05 2.3068697e-05 -2.8468599e-05 0.00012574658 -2171.662 0 61100 -2171.662 -2171.662 2.410097e-05 3.0795585e-05 -2.5974885e-05 6.7482211e-05 -2171.662 0 61169 -2171.662 -2171.662 -2.6693811e-07 -5.8675296e-07 2.3607272e-06 -2.5747885e-06 -2171.662 0 Loop time of 5.21949 on 1 procs for 1024 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.63051921 -2171.66198463 -2171.66198463 Force two-norm initial, final = 12.6162 1.35862e-08 Force max component initial, final = 9.25746 9.63828e-09 Final line search alpha, max atom move = 1 9.63828e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6034 | 3.6034 | 3.6034 | 0.0 | 69.04 Neigh | 0.96253 | 0.96253 | 0.96253 | 0.0 | 18.44 Comm | 0.2188 | 0.2188 | 0.2188 | 0.0 | 4.19 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.03 Other | | 0.4332 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 341 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61169 -2170.3179 -2170.3179 1755.9023 1597.1464 -1135.3934 4805.954 -2170.3179 0 61200 -2170.4135 -2170.4135 1171.0887 1484.8467 780.66222 1247.7572 -2170.4135 0 61300 -2170.4253 -2170.4253 -60.449418 -50.969289 -68.12273 -62.256235 -2170.4253 0 61400 -2170.4255 -2170.4255 -27.109589 -38.024428 -28.636937 -14.667403 -2170.4255 0 61500 -2170.4255 -2170.4255 -11.828382 -21.797495 -1.2529743 -12.434676 -2170.4255 0 61600 -2170.4255 -2170.4255 7.0393555 16.656074 4.809996 -0.34800337 -2170.4255 0 61700 -2170.4255 -2170.4255 0.22139637 0.15817712 0.067633177 0.43837883 -2170.4255 0 61800 -2170.4255 -2170.4255 -0.000676064 -0.0024459498 -0.0059520779 0.0063698357 -2170.4255 0 61900 -2170.4255 -2170.4255 2.1163456e-05 -0.00038169483 0.0014457431 -0.0010005579 -2170.4255 0 61912 -2170.4255 -2170.4255 0.00059950587 0.00056079715 0.00059529908 0.00064242136 -2170.4255 0 Loop time of 4.15585 on 1 procs for 743 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.31788258 -2170.42552618 -2170.42552618 Force two-norm initial, final = 19.7809 4.01152e-06 Force max component initial, final = 17.9948 2.40514e-06 Final line search alpha, max atom move = 1 2.40514e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.66 | 2.66 | 2.66 | 0.0 | 64.01 Neigh | 0.94872 | 0.94872 | 0.94872 | 0.0 | 22.83 Comm | 0.19898 | 0.19898 | 0.19898 | 0.0 | 4.79 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.02 Other | | 0.3469 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 378 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61912 -2168.5899 -2168.5899 2420.869 1298.8031 -807.93979 6771.7437 -2168.5899 0 62000 -2168.7834 -2168.7834 -30.92456 73.775688 -7.6116824 -158.93769 -2168.7834 0 62100 -2168.788 -2168.788 -54.24488 -59.026304 -58.440147 -45.26819 -2168.788 0 62200 -2168.7881 -2168.7881 2.8249556 5.3303145 -0.23734265 3.3818951 -2168.7881 0 62300 -2168.7881 -2168.7881 3.4788128 5.6410013 5.0619354 -0.2664983 -2168.7881 0 62400 -2168.7881 -2168.7881 -0.96349493 -4.4676938 3.6380791 -2.0608701 -2168.7881 0 62500 -2168.7881 -2168.7881 0.0027913044 0.048077272 -0.062353798 0.022650439 -2168.7881 0 62512 -2168.7881 -2168.7881 0.0505493 0.12298078 0.022591353 0.0060757661 -2168.7881 0 Loop time of 3.38586 on 1 procs for 600 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.5899433 -2168.78809469 -2168.78809469 Force two-norm initial, final = 26.5008 0.000535477 Force max component initial, final = 25.3644 0.000460891 Final line search alpha, max atom move = 1 0.000460891 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9099 | 1.9099 | 1.9099 | 0.0 | 56.41 Neigh | 1.0497 | 1.0497 | 1.0497 | 0.0 | 31.00 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 3.98 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.2905 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 381 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62512 -2166.7037 -2166.7037 2750.5793 902.39073 -524.83859 7874.1858 -2166.7037 0 62600 -2166.9542 -2166.9542 -2.7828842 -20.723657 -12.522947 24.897951 -2166.9542 0 62700 -2166.9604 -2166.9604 2.0899985 -2.2401241 12.817508 -4.3073881 -2166.9604 0 62800 -2166.9606 -2166.9606 -0.46664538 -27.429163 9.1050769 16.92415 -2166.9606 0 62900 -2166.9607 -2166.9607 -0.15669016 -1.5744189 0.47372529 0.63062309 -2166.9607 0 63000 -2166.9607 -2166.9607 -1.5642885 -1.1320669 -2.5801779 -0.98062075 -2166.9607 0 63100 -2166.9607 -2166.9607 0.79463625 1.4489067 0.55818311 0.37681894 -2166.9607 0 63200 -2166.9607 -2166.9607 -0.20577977 -0.3152013 -0.11715361 -0.18498439 -2166.9607 0 63300 -2166.9607 -2166.9607 0.013058771 0.017121317 -0.032302521 0.054357515 -2166.9607 0 63400 -2166.9607 -2166.9607 -0.00068916065 -0.00031421693 -0.00030421701 -0.001449048 -2166.9607 0 63428 -2166.9607 -2166.9607 0.00015747074 -2.2767764e-05 -0.00050677036 0.0010019503 -2166.9607 0 Loop time of 3.86867 on 1 procs for 916 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 = -2166.70368468 -2166.96067232 -2166.96067232 Force two-norm initial, final = 30.3436 5.51841e-06 Force max component initial, final = 29.5088 3.75442e-06 Final line search alpha, max atom move = 1 3.75442e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5672 | 2.5672 | 2.5672 | 0.0 | 66.36 Neigh | 0.81736 | 0.81736 | 0.81736 | 0.0 | 21.13 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 4.30 Output | 0.016372 | 0.016372 | 0.016372 | 0.0 | 0.42 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.3002 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 395 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63428 -2164.8493 -2164.8493 2845.6129 557.18374 -305.84629 8285.5014 -2164.8493 0 63500 -2165.1154 -2165.1154 -23.253371 41.41604 -69.791905 -41.384248 -2165.1154 0 63600 -2165.1224 -2165.1224 1.2101844 33.745054 -25.754348 -4.3601521 -2165.1224 0 63700 -2165.1225 -2165.1225 -0.066877672 0.59884774 1.7652462 -2.564727 -2165.1225 0 63800 -2165.1225 -2165.1225 -0.37953429 1.1699285 -3.0904683 0.78193695 -2165.1225 0 63900 -2165.1225 -2165.1225 -0.087158758 -1.2164323 1.3568853 -0.40192928 -2165.1225 0 64000 -2165.1225 -2165.1225 0.06029894 0.054403358 0.14849471 -0.022001252 -2165.1225 0 64100 -2165.1225 -2165.1225 -0.029667899 0.12149354 -0.16240642 -0.048090813 -2165.1225 0 64200 -2165.1225 -2165.1225 -0.013410543 -0.0018664165 -0.020918204 -0.017447009 -2165.1225 0 64300 -2165.1225 -2165.1225 -0.0015724115 -0.0022579558 -0.00066881091 -0.0017904678 -2165.1225 0 64311 -2165.1225 -2165.1225 7.0739487e-05 4.7710153e-05 4.4213888e-05 0.00012029442 -2165.1225 0 Loop time of 4.55579 on 1 procs for 883 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 = -2164.84929666 -2165.12252197 -2165.12252197 Force two-norm initial, final = 31.7444 1.57573e-06 Force max component initial, final = 31.0687 4.51039e-07 Final line search alpha, max atom move = 1 4.51039e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 66.95 Neigh | 0.91448 | 0.91448 | 0.91448 | 0.0 | 20.07 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 3.63 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.03 Other | | 0.4243 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 366 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64311 -2163.1359 -2163.1359 2662.704 157.51478 -170.4821 8001.0793 -2163.1359 0 64400 -2163.3814 -2163.3814 17.17478 15.407847 7.4160463 28.700447 -2163.3814 0 64500 -2163.3875 -2163.3875 -35.050641 -58.393069 -21.635996 -25.122857 -2163.3875 0 64600 -2163.3875 -2163.3875 -0.61949233 -1.4250819 -2.5833717 2.1499767 -2163.3875 0 64700 -2163.3875 -2163.3875 7.7727054 4.0840815 4.6516896 14.582345 -2163.3875 0 64800 -2163.3875 -2163.3875 -0.99518864 -1.7989043 -0.43745476 -0.74920683 -2163.3875 0 64900 -2163.3875 -2163.3875 0.01200074 0.67814967 -0.44631966 -0.19582779 -2163.3875 0 65000 -2163.3875 -2163.3875 -0.95234653 -0.19548203 -1.028545 -1.6330126 -2163.3875 0 65100 -2163.3875 -2163.3875 -0.00034968348 -0.0011555801 0.0032727615 -0.0031662318 -2163.3875 0 65200 -2163.3875 -2163.3875 -0.003709903 -0.0031241934 -0.001242972 -0.0067625435 -2163.3875 0 65300 -2163.3875 -2163.3875 -0.0024416623 -0.0019874299 -0.003441557 -0.0018960001 -2163.3875 0 65400 -2163.3875 -2163.3875 0.0010079783 0.0029807498 0.0029742734 -0.0029310882 -2163.3875 0 65465 -2163.3875 -2163.3875 -3.4243635e-06 -1.0353078e-05 -3.6794126e-05 3.6874113e-05 -2163.3875 0 Loop time of 5.6546 on 1 procs for 1154 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.13585459 -2163.38754824 -2163.38754824 Force two-norm initial, final = 30.5877 2.46787e-07 Force max component initial, final = 30.0215 1.3835e-07 Final line search alpha, max atom move = 1 1.3835e-07 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7554 | 3.7554 | 3.7554 | 0.0 | 66.41 Neigh | 1.3262 | 1.3262 | 1.3262 | 0.0 | 23.45 Comm | 0.22855 | 0.22855 | 0.22855 | 0.0 | 4.04 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.03 Other | | 0.3427 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 507 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65465 -2161.6026 -2161.6026 2451.444 -16.577026 -78.272166 7449.1812 -2161.6026 0 65500 -2161.8037 -2161.8037 -666.07007 -477.2868 -1466.9909 -53.932492 -2161.8037 0 65600 -2161.8171 -2161.8171 -30.852436 33.891825 -115.2962 -11.152932 -2161.8171 0 65700 -2161.8178 -2161.8178 4.8187578 -26.853194 10.224132 31.085336 -2161.8178 0 65800 -2161.8179 -2161.8179 1.3857002 5.1925017 12.881411 -13.916812 -2161.8179 0 65900 -2161.8179 -2161.8179 -0.51914022 0.089432963 -0.17524619 -1.4716074 -2161.8179 0 66000 -2161.8179 -2161.8179 -0.12287437 -1.4583615 -0.2900855 1.3798239 -2161.8179 0 66100 -2161.8179 -2161.8179 -4.1713603 -0.60370565 -4.5114857 -7.3988896 -2161.8179 0 66200 -2161.818 -2161.818 0.2470122 -0.083001827 1.160998 -0.33695962 -2161.818 0 66300 -2161.818 -2161.818 -0.69283371 -2.2370663 -0.084320864 0.24288606 -2161.818 0 66400 -2161.818 -2161.818 0.12409846 0.0026053747 0.2115206 0.1581694 -2161.818 0 66500 -2161.818 -2161.818 0.17384156 0.20623452 0.041974136 0.27331603 -2161.818 0 66600 -2161.818 -2161.818 -0.0095760516 -0.036272207 0.00038687566 0.0071571766 -2161.818 0 66700 -2161.818 -2161.818 0.0030151076 0.0061419454 0.0024044282 0.00049894912 -2161.818 0 66800 -2161.818 -2161.818 -0.0030770155 -0.00026823547 -0.0051702474 -0.0037925636 -2161.818 0 66900 -2161.818 -2161.818 3.3708263e-06 -4.8722695e-06 8.2766064e-06 6.708142e-06 -2161.818 0 67000 -2161.818 -2161.818 6.7020252e-08 1.074572e-08 3.1130612e-08 1.5918442e-07 -2161.818 0 67068 -2161.818 -2161.818 -3.7226747e-07 -3.941046e-07 -3.4896605e-07 -3.7373175e-07 -2161.818 0 Loop time of 7.76647 on 1 procs for 1603 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.60263468 -2161.81795139 -2161.81795139 Force two-norm initial, final = 28.4659 2.42871e-09 Force max component initial, final = 27.9682 1.48072e-09 Final line search alpha, max atom move = 1 1.48072e-09 Iterations, force evaluations = 1603 3206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2286 | 5.2286 | 5.2286 | 0.0 | 67.32 Neigh | 1.6143 | 1.6143 | 1.6143 | 0.0 | 20.79 Comm | 0.21011 | 0.21011 | 0.21011 | 0.0 | 2.71 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.01 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.02 Other | | 0.7112 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 589 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67068 -2160.2672 -2160.2672 2183.8571 -146.72853 -27.643739 6725.9434 -2160.2672 0 67100 -2160.4243 -2160.4243 -258.00227 347.73595 -902.45937 -219.2834 -2160.4243 0 67200 -2160.4403 -2160.4403 -8.6011865 -15.612894 -5.6037502 -4.5869151 -2160.4403 0 67300 -2160.4406 -2160.4406 -6.5369862 7.5140106 -26.992632 -0.13233686 -2160.4406 0 67400 -2160.4406 -2160.4406 -1.5580466 1.124949 -4.3833505 -1.4157382 -2160.4406 0 67500 -2160.4406 -2160.4406 5.0663839 -0.34041756 4.2538861 11.285683 -2160.4406 0 67600 -2160.4406 -2160.4406 -0.17179425 -0.2607277 0.0098586399 -0.26451369 -2160.4406 0 67700 -2160.4406 -2160.4406 -0.019019064 -0.26499042 0.124227 0.083706224 -2160.4406 0 67800 -2160.4406 -2160.4406 -0.44673161 -0.016152117 -0.34288388 -0.98115884 -2160.4406 0 67900 -2160.4406 -2160.4406 0.0070377642 -0.024869311 -0.035230462 0.081213066 -2160.4406 0 68000 -2160.4406 -2160.4406 0.075740854 0.024761966 0.084713498 0.1177471 -2160.4406 0 68100 -2160.4406 -2160.4406 0.033531652 0.017075986 0.031279084 0.052239885 -2160.4406 0 68200 -2160.4406 -2160.4406 6.572484e-05 -2.3020888e-05 1.9709951e-05 0.00020048546 -2160.4406 0 68300 -2160.4406 -2160.4406 2.8773675e-06 1.0009173e-05 2.795248e-06 -4.1723182e-06 -2160.4406 0 68400 -2160.4406 -2160.4406 2.9427653e-06 1.4877403e-06 4.3453948e-06 2.9951607e-06 -2160.4406 0 68482 -2160.4406 -2160.4406 -6.904762e-08 1.0001588e-07 -1.760473e-07 -1.3111144e-07 -2160.4406 0 Loop time of 5.39479 on 1 procs for 1414 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 = -2160.26722809 -2160.44062366 -2160.44062366 Force two-norm initial, final = 25.7019 9.09949e-10 Force max component initial, final = 25.2681 6.61707e-10 Final line search alpha, max atom move = 1 6.61707e-10 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7278 | 3.7278 | 3.7278 | 0.0 | 69.10 Neigh | 0.9554 | 0.9554 | 0.9554 | 0.0 | 17.71 Comm | 0.22094 | 0.22094 | 0.22094 | 0.0 | 4.10 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.03 Other | | 0.4886 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 404 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68482 -2159.129 -2159.129 1862.9783 -230.55313 -3.8473334 5823.3354 -2159.129 0 68500 -2159.2406 -2159.2406 -72.419596 -79.609928 -176.63869 38.989828 -2159.2406 0 68600 -2159.26 -2159.26 45.336368 -98.384864 35.589878 198.80409 -2159.26 0 68700 -2159.2606 -2159.2606 4.3344043 5.523815 -2.6871962 10.166594 -2159.2606 0 68800 -2159.2606 -2159.2606 2.1638851 8.7834917 0.54692897 -2.8387653 -2159.2606 0 68897 -2159.2606 -2159.2606 -0.088069914 -0.28591733 -0.11272794 0.13443552 -2159.2606 0 Loop time of 2.12312 on 1 procs for 415 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 = -2159.12903998 -2159.26060874 -2159.26060874 Force two-norm initial, final = 22.2697 0.00160314 Force max component initial, final = 21.8894 0.00107534 Final line search alpha, max atom move = 1 0.00107534 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 53.55 Neigh | 0.68633 | 0.68633 | 0.68633 | 0.0 | 32.33 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 5.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.02 Other | | 0.1891 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 321 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68897 -2158.176 -2158.176 1547.9436 -281.28279 10.382047 4914.7316 -2158.176 0 68900 -2158.1829 -2158.1829 903.03208 511.52424 421.81201 1775.76 -2158.1829 0 69000 -2158.2698 -2158.2698 15.184417 -38.819872 16.442019 67.931105 -2158.2698 0 69100 -2158.271 -2158.271 -5.3513044 46.282712 -52.777502 -9.5591236 -2158.271 0 69200 -2158.271 -2158.271 1.4046896 1.8097545 0.50644889 1.8978655 -2158.271 0 69300 -2158.271 -2158.271 -0.36274984 0.067256602 -2.1535695 0.99806335 -2158.271 0 69400 -2158.271 -2158.271 -0.0052186218 -0.0069214526 -0.03034119 0.021606777 -2158.271 0 69500 -2158.271 -2158.271 -0.04301209 -0.058883021 -0.027101492 -0.043051757 -2158.271 0 69600 -2158.271 -2158.271 -0.0044569751 -0.030076114 0.06466579 -0.047960602 -2158.271 0 69700 -2158.271 -2158.271 -0.013037462 -0.02131965 -0.009517191 -0.0082755456 -2158.271 0 69800 -2158.271 -2158.271 0.016369772 0.010368008 0.031170224 0.0075710853 -2158.271 0 69868 -2158.271 -2158.271 0.019540479 0.016119885 0.022693404 0.019808149 -2158.271 0 Loop time of 4.16092 on 1 procs for 971 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.17604423 -2158.27103497 -2158.27103497 Force two-norm initial, final = 18.8143 0.000133056 Force max component initial, final = 18.4833 8.5378e-05 Final line search alpha, max atom move = 1 8.5378e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6827 | 2.6827 | 2.6827 | 0.0 | 64.47 Neigh | 0.97389 | 0.97389 | 0.97389 | 0.0 | 23.41 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 3.78 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.03 Other | | 0.3455 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 366 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69868 -2157.398 -2157.398 1246.2115 -297.29235 4.8344381 4031.0925 -2157.398 0 69900 -2157.457 -2157.457 64.38166 86.359027 20.734032 86.051921 -2157.457 0 70000 -2157.4621 -2157.4621 -3.2627781 -47.411724 48.943721 -11.320332 -2157.4621 0 70100 -2157.4627 -2157.4627 2.2403288 8.5131492 3.6137738 -5.4059368 -2157.4627 0 70200 -2157.4627 -2157.4627 2.2291843 1.2827674 -0.33316912 5.7379546 -2157.4627 0 70300 -2157.4627 -2157.4627 -0.35698199 -0.53934619 -0.25518761 -0.27641219 -2157.4627 0 70400 -2157.4627 -2157.4627 0.042779479 0.031722881 0.056710666 0.03990489 -2157.4627 0 70500 -2157.4627 -2157.4627 0.014592566 0.034850322 0.0055016719 0.0034257039 -2157.4627 0 70600 -2157.4627 -2157.4627 0.0082976693 -0.0059405705 0.0038592232 0.026974355 -2157.4627 0 70689 -2157.4627 -2157.4627 -0.00047924845 -0.001056672 0.0015824089 -0.0019634822 -2157.4627 0 Loop time of 3.37318 on 1 procs for 821 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 = -2157.39798445 -2157.46269847 -2157.46269847 Force two-norm initial, final = 15.4497 1.13112e-05 Force max component initial, final = 15.1667 7.38746e-06 Final line search alpha, max atom move = 1 7.38746e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1005 | 2.1005 | 2.1005 | 0.0 | 62.27 Neigh | 0.84182 | 0.84182 | 0.84182 | 0.0 | 24.96 Comm | 0.089852 | 0.089852 | 0.089852 | 0.0 | 2.66 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.03 Other | | 0.3398 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 414 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70689 -2156.7854 -2156.7854 978.44459 -262.32878 14.650129 3183.0124 -2156.7854 0 70700 -2156.8177 -2156.8177 515.5668 138.58381 179.52215 1228.5944 -2156.8177 0 70800 -2156.8258 -2156.8258 3.7100314 -33.669756 3.6036597 41.196191 -2156.8258 0 70900 -2156.8263 -2156.8263 24.629351 7.2722435 24.287799 42.32801 -2156.8263 0 71000 -2156.8263 -2156.8263 -0.98232646 -2.5234801 1.7445191 -2.1680184 -2156.8263 0 71100 -2156.8263 -2156.8263 -0.11896649 -0.17340746 -0.013777143 -0.16971488 -2156.8263 0 71200 -2156.8263 -2156.8263 0.020682132 0.18181227 -0.23276601 0.11300014 -2156.8263 0 71300 -2156.8263 -2156.8263 -0.1420142 -0.38995599 0.31199674 -0.34808334 -2156.8263 0 71400 -2156.8263 -2156.8263 -0.05115462 -0.032604825 -0.065965584 -0.054893451 -2156.8263 0 71500 -2156.8263 -2156.8263 -0.14262357 -0.16831634 -0.11066778 -0.14888658 -2156.8263 0 71530 -2156.8263 -2156.8263 -0.075951439 -0.11851048 -0.040728251 -0.068615583 -2156.8263 0 Loop time of 3.36071 on 1 procs for 841 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.78542554 -2156.82632991 -2156.82632991 Force two-norm initial, final = 12.2086 0.000694129 Force max component initial, final = 11.9801 0.000446189 Final line search alpha, max atom move = 1 0.000446189 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 60.25 Neigh | 0.94021 | 0.94021 | 0.94021 | 0.0 | 27.98 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 4.40 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.2465 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 344 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71530 -2156.3288 -2156.3288 731.06557 -191.91231 11.826644 2373.2824 -2156.3288 0 71600 -2156.3512 -2156.3512 -9.2475129 77.273861 -120.68167 15.665272 -2156.3512 0 71700 -2156.3518 -2156.3518 -6.8296147 -36.604606 9.6426084 6.4731539 -2156.3518 0 71800 -2156.3519 -2156.3519 0.99995878 2.9585576 -2.79811 2.8394287 -2156.3519 0 71900 -2156.3519 -2156.3519 -0.25504996 -0.20256042 -0.35479156 -0.20779789 -2156.3519 0 72000 -2156.3519 -2156.3519 0.034170844 0.15959296 -0.010754798 -0.046325627 -2156.3519 0 72061 -2156.3519 -2156.3519 -0.0070361377 -0.029819617 0.016991515 -0.0082803109 -2156.3519 0 Loop time of 2.18311 on 1 procs for 531 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.32884155 -2156.35187042 -2156.35187042 Force two-norm initial, final = 9.10204 0.000134837 Force max component initial, final = 8.9351 0.000112294 Final line search alpha, max atom move = 1 0.000112294 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 62.92 Neigh | 0.57687 | 0.57687 | 0.57687 | 0.0 | 26.42 Comm | 0.069086 | 0.069086 | 0.069086 | 0.0 | 3.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.03 Other | | 0.1629 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 295 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72061 -2156.0225 -2156.0225 468.77679 -154.96204 13.190021 1548.1024 -2156.0225 0 72100 -2156.0323 -2156.0323 -26.564889 94.225348 -104.87882 -69.041198 -2156.0323 0 72200 -2156.0328 -2156.0328 5.5149344 21.467178 11.543753 -16.466128 -2156.0328 0 72300 -2156.0328 -2156.0328 -0.43612295 -0.35085154 -0.33749439 -0.62002293 -2156.0328 0 72400 -2156.0328 -2156.0328 0.57290076 0.10951224 2.0956734 -0.48648333 -2156.0328 0 72500 -2156.0328 -2156.0328 -0.024661256 -0.23981108 0.10361908 0.06220823 -2156.0328 0 72600 -2156.0328 -2156.0328 -0.043085621 -0.079191651 -0.02163303 -0.028432183 -2156.0328 0 72663 -2156.0328 -2156.0328 -0.01720108 -0.010491084 -0.026946631 -0.014165525 -2156.0328 0 Loop time of 3.10191 on 1 procs for 602 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.02253881 -2156.03283673 -2156.03283673 Force two-norm initial, final = 5.95204 0.000121384 Force max component initial, final = 5.8297 0.000101487 Final line search alpha, max atom move = 1 0.000101487 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9463 | 1.9463 | 1.9463 | 0.0 | 62.75 Neigh | 0.78513 | 0.78513 | 0.78513 | 0.0 | 25.31 Comm | 0.13985 | 0.13985 | 0.13985 | 0.0 | 4.51 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.2297 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72663 -2155.8617 -2155.8617 250.30237 -80.532715 5.4803785 825.95946 -2155.8617 0 72700 -2155.8644 -2155.8644 -1.8686463 25.768978 -26.087641 -5.2872758 -2155.8644 0 72800 -2155.8646 -2155.8646 4.4653592 -2.5692467 0.63414324 15.331181 -2155.8646 0 72900 -2155.8646 -2155.8646 -0.34681018 -0.48863495 -0.017305545 -0.53449005 -2155.8646 0 73000 -2155.8646 -2155.8646 0.69069336 0.43504778 1.7126686 -0.075636261 -2155.8646 0 73100 -2155.8646 -2155.8646 0.095416163 0.021674757 0.26012329 0.0044504416 -2155.8646 0 73200 -2155.8646 -2155.8646 -0.17391684 -0.21198628 -0.28297603 -0.026788221 -2155.8646 0 73273 -2155.8646 -2155.8646 -0.00070007012 0.007066552 0.033852449 -0.043019211 -2155.8646 0 Loop time of 3.16949 on 1 procs for 610 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.86170403 -2155.86461749 -2155.86461749 Force two-norm initial, final = 3.17347 0.000303859 Force max component initial, final = 3.11078 0.000162022 Final line search alpha, max atom move = 1 0.000162022 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0115 | 2.0115 | 2.0115 | 0.0 | 63.47 Neigh | 0.71704 | 0.71704 | 0.71704 | 0.0 | 22.62 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 5.30 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.2719 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 301 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73273 -2155.8439 -2155.8439 31.310407 19.716341 -28.443131 102.65801 -2155.8439 0 73300 -2155.8439 -2155.8439 -0.28974839 6.469822 -5.5976933 -1.7413739 -2155.8439 0 73400 -2155.8439 -2155.8439 -3.1682607 -3.0908849 -1.7415906 -4.6723066 -2155.8439 0 73500 -2155.8439 -2155.8439 -0.053103887 -0.079175781 -0.072932922 -0.0072029591 -2155.8439 0 73535 -2155.8439 -2155.8439 0.04898409 0.093853849 0.05336489 -0.00026646852 -2155.8439 0 Loop time of 1.04594 on 1 procs for 262 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.84386108 -2155.84390667 -2155.84390667 Force two-norm initial, final = 0.413618 0.000528377 Force max component initial, final = 0.386668 0.000353509 Final line search alpha, max atom move = 1 0.000353509 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67811 | 0.67811 | 0.67811 | 0.0 | 64.83 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 21.96 Comm | 0.039747 | 0.039747 | 0.039747 | 0.0 | 3.80 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.03 Other | | 0.09808 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73535 -2155.9677 -2155.9677 -185.63635 52.820841 -2.8889143 -606.84098 -2155.9677 0 73600 -2155.9692 -2155.9692 12.784901 2.1628071 34.398753 1.7931423 -2155.9692 0 73700 -2155.9693 -2155.9693 0.97728141 -0.64168317 2.8802512 0.69327619 -2155.9693 0 73800 -2155.9693 -2155.9693 -0.020972929 -0.059108225 -0.06894652 0.065135956 -2155.9693 0 73900 -2155.9693 -2155.9693 -0.08443997 -0.37913996 0.15456008 -0.028740033 -2155.9693 0 73918 -2155.9693 -2155.9693 0.0047116165 -0.0047129718 0.040480668 -0.021632847 -2155.9693 0 Loop time of 1.72219 on 1 procs for 383 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 = -2155.96766609 -2155.96928053 -2155.96928053 Force two-norm initial, final = 2.3289 0.000188322 Force max component initial, final = 2.28573 0.000152466 Final line search alpha, max atom move = 1 0.000152466 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 60.54 Neigh | 0.48782 | 0.48782 | 0.48782 | 0.0 | 28.33 Comm | 0.067644 | 0.067644 | 0.067644 | 0.0 | 3.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.03 Other | | 0.1236 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 234 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73918 -2156.2361 -2156.2361 -404.08782 98.668615 -22.234025 -1288.6981 -2156.2361 0 74000 -2156.2435 -2156.2435 -8.3566892 11.391761 -20.237482 -16.224347 -2156.2435 0 74100 -2156.2436 -2156.2436 -0.29298442 2.9655206 -16.886803 13.04233 -2156.2436 0 74200 -2156.2436 -2156.2436 2.384024 0.63212224 4.0484974 2.4714525 -2156.2436 0 74300 -2156.2436 -2156.2436 -0.69516988 1.513292 -2.5108328 -1.0879689 -2156.2436 0 74400 -2156.2436 -2156.2436 -0.015996029 -0.076516664 0.15018203 -0.12165346 -2156.2436 0 74500 -2156.2436 -2156.2436 0.017128958 0.091905481 -0.031862642 -0.0086559629 -2156.2436 0 74600 -2156.2436 -2156.2436 -0.0078926227 0.058120508 -0.020422387 -0.061375989 -2156.2436 0 74700 -2156.2436 -2156.2436 -0.035222379 -0.060371811 0.031037007 -0.076332333 -2156.2436 0 74800 -2156.2436 -2156.2436 -0.0029760551 -0.0043017528 -0.015438696 0.010812284 -2156.2436 0 74900 -2156.2436 -2156.2436 0.0090535863 0.012465763 -0.0021220452 0.016817041 -2156.2436 0 75000 -2156.2436 -2156.2436 -0.0002846031 0.00085937828 -0.0014398883 -0.00027329926 -2156.2436 0 75100 -2156.2436 -2156.2436 -2.6977745e-07 -1.0995635e-07 -2.6667539e-07 -4.3270062e-07 -2156.2436 0 75155 -2156.2436 -2156.2436 9.4829289e-09 -3.1883359e-08 7.1177824e-08 -1.0845678e-08 -2156.2436 0 Loop time of 4.982 on 1 procs for 1237 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.23607612 -2156.24360897 -2156.24360897 Force two-norm initial, final = 4.94367 4.17127e-10 Force max component initial, final = 4.85372 2.68051e-10 Final line search alpha, max atom move = 1 2.68051e-10 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5525 | 3.5525 | 3.5525 | 0.0 | 71.31 Neigh | 0.63295 | 0.63295 | 0.63295 | 0.0 | 12.70 Comm | 0.23439 | 0.23439 | 0.23439 | 0.0 | 4.70 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.03 Other | | 0.5603 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 276 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75155 -2156.6546 -2156.6546 -607.60473 168.84035 -21.676946 -1969.9776 -2156.6546 0 75200 -2156.6711 -2156.6711 -112.28643 -39.51949 -534.77104 237.43123 -2156.6711 0 75300 -2156.6722 -2156.6722 15.157671 11.404106 7.5415492 26.527357 -2156.6722 0 75400 -2156.6724 -2156.6724 -4.4206008 2.6368446 -0.031192131 -15.867455 -2156.6724 0 75500 -2156.6724 -2156.6724 5.4074114 14.768668 0.30877072 1.1447952 -2156.6724 0 75600 -2156.6724 -2156.6724 -0.36845261 -0.12798964 -0.12662445 -0.85074375 -2156.6724 0 75700 -2156.6724 -2156.6724 0.0022498535 -0.0048881384 0.088743383 -0.077105684 -2156.6724 0 75800 -2156.6724 -2156.6724 -0.04856853 0.063498535 -0.1326449 -0.076559222 -2156.6724 0 75900 -2156.6724 -2156.6724 -0.0050883234 0.0017268857 -0.10498761 0.087995755 -2156.6724 0 76000 -2156.6724 -2156.6724 -0.0027653177 0.0019294746 0.00052424896 -0.010749677 -2156.6724 0 76100 -2156.6724 -2156.6724 0.0068130111 0.0058833905 0.007520835 0.0070348077 -2156.6724 0 76200 -2156.6724 -2156.6724 -0.00061049103 -0.0061128547 0.0017493802 0.0025320014 -2156.6724 0 76300 -2156.6724 -2156.6724 0.00015540185 8.4860402e-05 6.3390756e-05 0.0003179544 -2156.6724 0 76400 -2156.6724 -2156.6724 8.018353e-08 8.4947227e-08 3.9167514e-08 1.1643585e-07 -2156.6724 0 76413 -2156.6724 -2156.6724 -8.5807305e-09 -1.6749346e-08 -8.8427063e-09 -1.5013947e-10 -2156.6724 0 Loop time of 5.08253 on 1 procs for 1258 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 = -2156.65459654 -2156.672449 -2156.672449 Force two-norm initial, final = 7.56077 1.22015e-10 Force max component initial, final = 7.4187 6.30623e-11 Final line search alpha, max atom move = 1 6.30623e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7918 | 3.7918 | 3.7918 | 0.0 | 74.60 Neigh | 0.63295 | 0.63295 | 0.63295 | 0.0 | 12.45 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 3.30 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.03 Other | | 0.488 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 283 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76413 -2157.2283 -2157.2283 -824.67443 199.56201 -15.512699 -2658.0726 -2157.2283 0 76500 -2157.2601 -2157.2601 196.10662 -23.094233 286.72641 324.68768 -2157.2601 0 76600 -2157.2611 -2157.2611 -2.9862799 1.0243311 -2.7840954 -7.1990755 -2157.2611 0 76700 -2157.2611 -2157.2611 1.0946355 0.095257932 0.83961844 2.34903 -2157.2611 0 76800 -2157.2611 -2157.2611 4.4089777 3.5689761 10.08299 -0.42503329 -2157.2611 0 76900 -2157.2611 -2157.2611 0.12673887 2.2217048 -1.3763978 -0.46509029 -2157.2611 0 77000 -2157.2611 -2157.2611 0.013336733 -1.6469815 0.26033821 1.4266535 -2157.2611 0 77100 -2157.2611 -2157.2611 0.0096730912 0.037933959 0.022341906 -0.031256592 -2157.2611 0 77200 -2157.2611 -2157.2611 0.0028601988 0.0014588687 0.0040932898 0.003028438 -2157.2611 0 77300 -2157.2611 -2157.2611 0.00013377243 0.00012814566 0.00012061874 0.00015255288 -2157.2611 0 77339 -2157.2611 -2157.2611 -3.7744635e-08 -3.9569432e-07 4.7146547e-08 2.3531387e-07 -2157.2611 0 Loop time of 3.46048 on 1 procs for 926 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 = -2157.2282612 -2157.26110498 -2157.26110498 Force two-norm initial, final = 10.1902 1.04722e-08 Force max component initial, final = 10.008 2.34626e-09 Final line search alpha, max atom move = 1 2.34626e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1966 | 2.1966 | 2.1966 | 0.0 | 63.48 Neigh | 0.83454 | 0.83454 | 0.83454 | 0.0 | 24.12 Comm | 0.14895 | 0.14895 | 0.14895 | 0.0 | 4.30 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.03 Other | | 0.2791 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 402 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77339 -2157.9653 -2157.9653 -1024.7265 240.89712 1.6473688 -3316.7241 -2157.9653 0 77400 -2158.015 -2158.015 88.030998 110.99147 183.2347 -30.133179 -2158.015 0 77500 -2158.0175 -2158.0175 19.674408 91.715904 -33.571996 0.8793156 -2158.0175 0 77600 -2158.0177 -2158.0177 -2.0395691 -3.1140131 -1.3673267 -1.6373674 -2158.0177 0 77700 -2158.0177 -2158.0177 -0.65996608 -0.72645446 -0.39481595 -0.85862783 -2158.0177 0 77800 -2158.0177 -2158.0177 0.28353725 0.81001429 0.28933745 -0.24873998 -2158.0177 0 77900 -2158.0177 -2158.0177 0.05174692 0.12455788 -0.10525898 0.13594185 -2158.0177 0 77993 -2158.0177 -2158.0177 0.0011524214 0.0011577108 0.0030431085 -0.0007435551 -2158.0177 0 Loop time of 2.65794 on 1 procs for 654 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.96532737 -2158.01767569 -2158.01767569 Force two-norm initial, final = 12.7125 1.27048e-05 Force max component initial, final = 12.4845 1.14511e-05 Final line search alpha, max atom move = 1 1.14511e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 65.36 Neigh | 0.64288 | 0.64288 | 0.64288 | 0.0 | 24.19 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 4.30 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.1624 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 360 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77993 -2158.8761 -2158.8761 -1250.5338 241.52944 -18.373913 -3974.757 -2158.8761 0 78000 -2158.9266 -2158.9266 -92.416942 -154.29411 -170.06401 47.107299 -2158.9266 0 78100 -2158.952 -2158.952 -299.80882 -304.26943 -296.99259 -298.16445 -2158.952 0 78200 -2158.953 -2158.953 -5.3320181 -11.152518 -1.8469264 -2.99661 -2158.953 0 78300 -2158.953 -2158.953 0.77080191 -0.36340602 0.93145628 1.7443555 -2158.953 0 78400 -2158.953 -2158.953 -4.2091217 -5.2558661 -5.9597824 -1.4117165 -2158.953 0 78500 -2158.953 -2158.953 0.016347731 0.44793436 0.47584915 -0.87474032 -2158.953 0 78600 -2158.953 -2158.953 0.44266284 -0.038708539 0.4829389 0.88375815 -2158.953 0 78700 -2158.953 -2158.953 0.018948719 0.092865801 0.05855735 -0.094576994 -2158.953 0 78800 -2158.953 -2158.953 0.023218118 0.073221207 -0.020907751 0.017340899 -2158.953 0 78827 -2158.953 -2158.953 -0.0074559941 -0.05745539 0.029055333 0.0060320751 -2158.953 0 Loop time of 3.2275 on 1 procs for 834 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.87606484 -2158.95298582 -2158.95298582 Force two-norm initial, final = 15.2217 0.000395665 Force max component initial, final = 14.9563 0.000216096 Final line search alpha, max atom move = 1 0.000216096 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.895 | 1.895 | 1.895 | 0.0 | 58.71 Neigh | 0.92646 | 0.92646 | 0.92646 | 0.0 | 28.71 Comm | 0.17076 | 0.17076 | 0.17076 | 0.0 | 5.29 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.2341 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 366 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78827 -2159.9706 -2159.9706 -1463.4437 220.67717 2.4281328 -4613.4364 -2159.9706 0 78900 -2160.072 -2160.072 -43.459332 -39.423715 -55.77902 -35.175261 -2160.072 0 79000 -2160.0764 -2160.0764 34.058452 -53.633091 -55.790946 211.59939 -2160.0764 0 79100 -2160.0765 -2160.0765 3.3922308 3.263683 2.909012 4.0039975 -2160.0765 0 79200 -2160.0765 -2160.0765 0.2539059 1.0551054 -0.43603003 0.14264231 -2160.0765 0 79300 -2160.0765 -2160.0765 -0.0013894223 -0.0022846292 -0.0011577149 -0.00072592281 -2160.0765 0 79400 -2160.0765 -2160.0765 9.890942e-05 0.00015545494 -5.5971799e-05 0.00019724512 -2160.0765 0 79500 -2160.0765 -2160.0765 1.2760649e-05 3.6853246e-05 -1.6496413e-06 3.0783424e-06 -2160.0765 0 79556 -2160.0765 -2160.0765 5.7762416e-08 -4.2687344e-07 4.6155205e-07 1.3860864e-07 -2160.0765 0 Loop time of 3.26143 on 1 procs for 729 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.97058224 -2160.07653521 -2160.07653521 Force two-norm initial, final = 17.6537 8.8263e-09 Force max component initial, final = 17.3524 1.80361e-09 Final line search alpha, max atom move = 1 1.80361e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1802 | 2.1802 | 2.1802 | 0.0 | 66.85 Neigh | 0.67274 | 0.67274 | 0.67274 | 0.0 | 20.63 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 4.05 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.02 Other | | 0.2754 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 364 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79556 -2161.2554 -2161.2554 -1686.657 152.5982 12.087059 -5224.6561 -2161.2554 0 79600 -2161.3868 -2161.3868 -316.89345 -262.31499 588.68661 -1277.052 -2161.3868 0 79700 -2161.3944 -2161.3944 -98.251474 -226.19551 -94.144151 25.585239 -2161.3944 0 79800 -2161.3947 -2161.3947 -2.096838 1.7076171 -13.987105 5.9889744 -2161.3947 0 79900 -2161.3948 -2161.3948 -5.929973 -11.925769 -1.8991212 -3.9650289 -2161.3948 0 80000 -2161.3948 -2161.3948 -6.5355644 -10.705448 -6.5817386 -2.3195069 -2161.3948 0 80100 -2161.3948 -2161.3948 -0.038455721 -0.033388795 0.016352162 -0.09833053 -2161.3948 0 80200 -2161.3948 -2161.3948 -0.0064544906 -0.071466555 -0.044768215 0.096871299 -2161.3948 0 80250 -2161.3948 -2161.3948 0.019307068 0.029821691 0.023630852 0.0044686599 -2161.3948 0 Loop time of 3.38322 on 1 procs for 694 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.25541944 -2161.39477109 -2161.39477109 Force two-norm initial, final = 19.9762 0.000288175 Force max component initial, final = 19.642 0.000112045 Final line search alpha, max atom move = 1 0.000112045 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0041 | 2.0041 | 2.0041 | 0.0 | 59.23 Neigh | 0.96879 | 0.96879 | 0.96879 | 0.0 | 28.64 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 4.18 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.2678 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 437 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80250 -2162.7332 -2162.7332 -1889.7712 55.261124 45.235632 -5769.8105 -2162.7332 0 80300 -2162.8961 -2162.8961 79.899463 -572.20421 207.59875 604.30384 -2162.8961 0 80400 -2162.9064 -2162.9064 356.25679 676.13011 172.55573 220.08452 -2162.9064 0 80500 -2162.907 -2162.907 2.0073622 7.3699317 -1.0831562 -0.26468878 -2162.907 0 80600 -2162.9071 -2162.9071 -0.43101372 -1.508898 -0.89115219 1.107009 -2162.9071 0 80700 -2162.9071 -2162.9071 -1.2966316 -1.3808366 -0.83297143 -1.6760868 -2162.9071 0 80800 -2162.9071 -2162.9071 0.44858909 0.86278145 0.59025039 -0.10726456 -2162.9071 0 80900 -2162.9071 -2162.9071 -0.37533359 0.35223195 -1.0839283 -0.39430439 -2162.9071 0 81000 -2162.9071 -2162.9071 -0.45815249 -0.5175506 -0.51469619 -0.34221069 -2162.9071 0 81100 -2162.9071 -2162.9071 -0.0038336964 -0.049024492 -0.075372974 0.11289638 -2162.9071 0 81200 -2162.9071 -2162.9071 -0.060980668 -0.11859527 -0.083137329 0.018790593 -2162.9071 0 81300 -2162.9071 -2162.9071 0.020879497 0.026514187 0.057966555 -0.021842252 -2162.9071 0 81379 -2162.9071 -2162.9071 0.0021613211 0.0022250371 0.002533338 0.0017255882 -2162.9071 0 Loop time of 5.26041 on 1 procs for 1129 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 = -2162.73321304 -2162.90708465 -2162.90708465 Force two-norm initial, final = 22.0509 1.9438e-05 Force max component initial, final = 21.6797 9.51383e-06 Final line search alpha, max atom move = 1 9.51383e-06 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2855 | 3.2855 | 3.2855 | 0.0 | 62.46 Neigh | 1.3338 | 1.3338 | 1.3338 | 0.0 | 25.35 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 3.35 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.03 Other | | 0.4632 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 510 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81379 -2164.3889 -2164.3889 -2072.4668 -109.6075 93.551855 -6201.3446 -2164.3889 0 81400 -2164.5667 -2164.5667 -2369.4807 -1436.8963 -4026.39 -1645.1559 -2164.5667 0 81500 -2164.5915 -2164.5915 -42.776508 84.556815 67.472121 -280.35846 -2164.5915 0 81600 -2164.5944 -2164.5944 8.003375 23.270635 -28.099057 28.838547 -2164.5944 0 81700 -2164.5944 -2164.5944 1.6512868 44.511243 -15.989291 -23.568091 -2164.5944 0 81800 -2164.5945 -2164.5945 0.37164119 0.63694912 0.15997374 0.3180007 -2164.5945 0 81900 -2164.5945 -2164.5945 1.0808757 0.76637383 2.5935695 -0.11731625 -2164.5945 0 82000 -2164.5945 -2164.5945 0.75711359 1.0578226 0.11116365 1.1023546 -2164.5945 0 82100 -2164.5945 -2164.5945 -0.069056777 -0.0076788188 -0.092956273 -0.10653524 -2164.5945 0 82200 -2164.5945 -2164.5945 -2.7561378e-05 -0.00065818404 0.00028486029 0.00029063961 -2164.5945 0 82300 -2164.5945 -2164.5945 0.0012660525 0.0028363491 -0.00061908564 0.0015808941 -2164.5945 0 82400 -2164.5945 -2164.5945 1.1710891e-05 9.0142359e-06 1.6701033e-05 9.4174044e-06 -2164.5945 0 82500 -2164.5945 -2164.5945 2.8145748e-08 -8.569143e-08 -1.671936e-08 1.8684803e-07 -2164.5945 0 82600 -2164.5945 -2164.5945 2.3739084e-08 8.4249456e-08 -2.4918124e-08 1.188592e-08 -2164.5945 0 82657 -2164.5945 -2164.5945 -6.7947539e-09 -1.093224e-08 -9.8339594e-09 3.8193788e-10 -2164.5945 0 Loop time of 4.67306 on 1 procs for 1278 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.38885687 -2164.59445914 -2164.59445914 Force two-norm initial, final = 23.7024 9.99421e-11 Force max component initial, final = 23.2873 4.10225e-11 Final line search alpha, max atom move = 1 4.10225e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0408 | 3.0408 | 3.0408 | 0.0 | 65.07 Neigh | 0.98423 | 0.98423 | 0.98423 | 0.0 | 21.06 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 4.23 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.03 Other | | 0.4486 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 479 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82657 -2166.1804 -2166.1804 -2177.3257 -309.96271 196.75493 -6418.7692 -2166.1804 0 82700 -2166.3934 -2166.3934 80.747942 69.56761 -90.414134 263.09035 -2166.3934 0 82800 -2166.4054 -2166.4054 32.191881 41.6991 49.161217 5.7153257 -2166.4054 0 82900 -2166.4062 -2166.4062 -1.8898322 -0.86076597 -3.8902996 -0.91843111 -2166.4062 0 83000 -2166.4062 -2166.4062 1.6121207 2.6353128 0.92984617 1.2712031 -2166.4062 0 83100 -2166.4063 -2166.4063 -0.012807447 -0.30616301 -0.36633556 0.63407623 -2166.4063 0 83200 -2166.4063 -2166.4063 0.076708517 0.79076275 -1.2408397 0.68020251 -2166.4063 0 83300 -2166.4063 -2166.4063 -0.059430589 -0.091236949 0.012626543 -0.099681363 -2166.4063 0 83400 -2166.4063 -2166.4063 0.0087376615 -0.086118139 -0.032747228 0.14507835 -2166.4063 0 83500 -2166.4063 -2166.4063 -0.018862182 -0.024572508 -0.032705555 0.00069151833 -2166.4063 0 83557 -2166.4063 -2166.4063 0.00039099101 0.00051679588 0.00099385541 -0.00033767826 -2166.4063 0 Loop time of 3.91751 on 1 procs for 900 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 = -2166.18040168 -2166.40625966 -2166.40625966 Force two-norm initial, final = 24.5655 1.41189e-05 Force max component initial, final = 24.0887 3.72756e-06 Final line search alpha, max atom move = 1 3.72756e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3823 | 2.3823 | 2.3823 | 0.0 | 60.81 Neigh | 1.0174 | 1.0174 | 1.0174 | 0.0 | 25.97 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 4.40 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.03 Other | | 0.3441 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 424 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83557 -2168.0207 -2168.0207 -2200.7526 -591.32831 327.92257 -6338.8519 -2168.0207 0 83600 -2168.228 -2168.228 7.5165517 281.01123 -412.69536 154.23378 -2168.228 0 83700 -2168.2444 -2168.2444 -74.305225 -98.887725 -107.14278 -16.885172 -2168.2444 0 83800 -2168.2446 -2168.2446 3.2703505 2.074635 3.4323416 4.3040748 -2168.2446 0 83900 -2168.2446 -2168.2446 -1.2177889 -1.4773362 -2.6726329 0.49660252 -2168.2446 0 84000 -2168.2446 -2168.2446 -0.56996951 -0.46936302 -0.12032888 -1.1202166 -2168.2446 0 84100 -2168.2446 -2168.2446 -0.24778236 -0.3599695 -0.35956276 -0.023814812 -2168.2446 0 84200 -2168.2446 -2168.2446 -0.11054717 -0.1372321 -0.030501557 -0.16390786 -2168.2446 0 84245 -2168.2446 -2168.2446 -0.046064267 0.02985612 -0.067470752 -0.10057817 -2168.2446 0 Loop time of 3.11226 on 1 procs for 688 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.02066717 -2168.2445908 -2168.2445908 Force two-norm initial, final = 24.3518 0.000489498 Force max component initial, final = 23.7735 0.000377252 Final line search alpha, max atom move = 1 0.000377252 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9324 | 1.9324 | 1.9324 | 0.0 | 62.09 Neigh | 0.77721 | 0.77721 | 0.77721 | 0.0 | 24.97 Comm | 0.19556 | 0.19556 | 0.19556 | 0.0 | 6.28 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.016636 | 0.016636 | 0.016636 | 0.0 | 0.53 Other | | 0.1903 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 444 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84245 -2169.7614 -2169.7614 -2029.8371 -915.56236 570.52307 -5744.4721 -2169.7614 0 84300 -2169.9385 -2169.9385 275.76977 670.3644 -452.54654 609.49146 -2169.9385 0 84400 -2169.9483 -2169.9483 30.973835 47.705406 106.19568 -60.979578 -2169.9483 0 84500 -2169.9489 -2169.9489 23.213921 69.481757 36.029783 -35.869776 -2169.9489 0 84600 -2169.9491 -2169.9491 -1.4721982 -1.123414 -2.5660745 -0.72710604 -2169.9491 0 84700 -2169.9491 -2169.9491 -8.783387 -14.773731 -9.1082785 -2.4681521 -2169.9491 0 84800 -2169.9491 -2169.9491 -0.30375247 0.15486283 -1.2031883 0.13706805 -2169.9491 0 84900 -2169.9491 -2169.9491 -0.15492974 -0.29640141 -0.15086549 -0.01752232 -2169.9491 0 85000 -2169.9491 -2169.9491 0.051440225 0.23144029 -0.27270656 0.19558694 -2169.9491 0 85100 -2169.9491 -2169.9491 0.00022080518 0.00011240368 0.00025370393 0.00029630793 -2169.9491 0 85200 -2169.9491 -2169.9491 -2.9209182e-06 -7.6698808e-05 8.433206e-05 -1.6396007e-05 -2169.9491 0 85300 -2169.9491 -2169.9491 -3.385702e-08 -6.0101816e-07 3.8056886e-07 1.1887824e-07 -2169.9491 0 85310 -2169.9491 -2169.9491 1.8502761e-07 4.7058107e-07 9.0056997e-08 -5.5552373e-09 -2169.9491 0 Loop time of 4.37252 on 1 procs for 1065 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 = -2169.76144192 -2169.94907404 -2169.94907404 Force two-norm initial, final = 22.3215 1.86591e-09 Force max component initial, final = 21.5311 1.76275e-09 Final line search alpha, max atom move = 1 1.76275e-09 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6069 | 2.6069 | 2.6069 | 0.0 | 59.62 Neigh | 1.1614 | 1.1614 | 1.1614 | 0.0 | 26.56 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 4.24 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.03 Other | | 0.4173 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 488 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85310 -2171.1952 -2171.1952 -1673.7806 -1262.7979 862.20086 -4620.7447 -2171.1952 0 85400 -2171.3122 -2171.3122 25.678079 26.647781 65.65869 -15.272234 -2171.3122 0 85500 -2171.3145 -2171.3145 10.005493 -79.837601 -52.961221 162.8153 -2171.3145 0 85600 -2171.3147 -2171.3147 1.5573193 10.241851 -6.4611717 0.89127886 -2171.3147 0 85700 -2171.3147 -2171.3147 -2.2724578 -3.6459404 -3.2401788 0.068745978 -2171.3147 0 85800 -2171.3147 -2171.3147 -1.3794881 3.8418229 -0.53951696 -7.4407704 -2171.3147 0 85900 -2171.3147 -2171.3147 -0.039562071 -0.71760738 0.20341374 0.39550743 -2171.3147 0 86000 -2171.3147 -2171.3147 0.04403623 0.21450743 0.13039067 -0.21278941 -2171.3147 0 86100 -2171.3147 -2171.3147 0.22140573 1.1024819 -0.48268489 0.044420199 -2171.3147 0 86200 -2171.3147 -2171.3147 -0.0079704016 0.091669469 0.015761404 -0.13134208 -2171.3147 0 86216 -2171.3147 -2171.3147 0.0024213706 -0.078690673 0.029773815 0.056180969 -2171.3147 0 Loop time of 3.94656 on 1 procs for 906 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 = -2171.19523819 -2171.31472083 -2171.31472083 Force two-norm initial, final = 18.5594 0.000476537 Force max component initial, final = 17.3098 0.000294675 Final line search alpha, max atom move = 1 0.000294675 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2849 | 2.2849 | 2.2849 | 0.0 | 57.90 Neigh | 1.1088 | 1.1088 | 1.1088 | 0.0 | 28.09 Comm | 0.2011 | 0.2011 | 0.2011 | 0.0 | 5.10 Output | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.32 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.03 Other | | 0.3382 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 522 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86216 -2172.1103 -2172.1103 -1082.2979 -1585.8208 1209.2775 -2870.3505 -2172.1103 0 86300 -2172.1558 -2172.1558 7.7024227 -49.077711 18.34612 53.838859 -2172.1558 0 86400 -2172.1563 -2172.1563 -22.801667 -24.391815 -21.355388 -22.657796 -2172.1563 0 86500 -2172.1563 -2172.1563 -0.81545039 -7.3576761 3.6008194 1.3105055 -2172.1563 0 86600 -2172.1563 -2172.1563 -0.10390114 -0.040161157 -0.13841894 -0.13312333 -2172.1563 0 86700 -2172.1563 -2172.1563 0.042674256 0.086199288 0.0092700572 0.032553424 -2172.1563 0 86800 -2172.1563 -2172.1563 0.029851369 0.0096932994 0.053932189 0.025928618 -2172.1563 0 86900 -2172.1563 -2172.1563 0.0021348979 0.0068305369 -0.0033249902 0.002899147 -2172.1563 0 86929 -2172.1563 -2172.1563 0.046479983 0.053701688 0.075311985 0.010426276 -2172.1563 0 Loop time of 2.87794 on 1 procs for 713 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 = -2172.11034225 -2172.15630381 -2172.15630381 Force two-norm initial, final = 13.2683 0.000357733 Force max component initial, final = 10.7482 0.000281873 Final line search alpha, max atom move = 1 0.000281873 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8618 | 1.8618 | 1.8618 | 0.0 | 64.69 Neigh | 0.65841 | 0.65841 | 0.65841 | 0.0 | 22.88 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 3.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.03 Other | | 0.2558 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 316 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86929 -2172.3949 -2172.3949 -312.70673 -1626.6178 1523.2678 -834.77014 -2172.3949 0 87000 -2172.4001 -2172.4001 3.016586 -32.859206 11.389327 30.519636 -2172.4001 0 87100 -2172.4002 -2172.4002 -1.3172014 -2.0503455 -0.32275578 -1.5785028 -2172.4002 0 87200 -2172.4002 -2172.4002 0.28228385 0.30699964 0.26685231 0.27299961 -2172.4002 0 87300 -2172.4002 -2172.4002 -0.29333948 -0.98114696 0.17646222 -0.075333702 -2172.4002 0 87400 -2172.4002 -2172.4002 0.14202288 0.096405904 -0.25792289 0.58758561 -2172.4002 0 87500 -2172.4002 -2172.4002 -0.13709657 -0.089409886 -0.22643887 -0.095440937 -2172.4002 0 87536 -2172.4002 -2172.4002 -0.0041274485 0.017272192 -0.032961308 0.0033067709 -2172.4002 0 Loop time of 2.36805 on 1 procs for 607 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 = -2172.39492656 -2172.40020705 -2172.40020705 Force two-norm initial, final = 8.93214 0.000244555 Force max component initial, final = 6.08948 0.000123353 Final line search alpha, max atom move = 1 0.000123353 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3574 | 1.3574 | 1.3574 | 0.0 | 57.32 Neigh | 0.64678 | 0.64678 | 0.64678 | 0.0 | 27.31 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 4.59 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2544 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48537 ave 48537 max 48537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48537 Ave neighs/atom = 418.422 Neighbor list builds = 267 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87536 -2172.135 -2172.135 347.14978 65.584987 50.150273 925.71408 -2172.135 0 87600 -2172.1393 -2172.1393 16.36028 21.248518 35.839771 -8.0074492 -2172.1393 0 87700 -2172.1394 -2172.1394 1.6385802 3.1882508 8.1121324 -6.3846426 -2172.1394 0 87800 -2172.1394 -2172.1394 -0.38114373 -0.98109568 -0.71239514 0.55005965 -2172.1394 0 87900 -2172.1394 -2172.1394 0.014205804 0.085088554 -0.10000617 0.057535025 -2172.1394 0 88000 -2172.1394 -2172.1394 -0.12691523 0.19078422 -0.37880756 -0.19272235 -2172.1394 0 88100 -2172.1394 -2172.1394 0.11970116 0.22835616 0.054007285 0.076740022 -2172.1394 0 88200 -2172.1394 -2172.1394 -0.029982415 0.10066675 -0.10455485 -0.086059138 -2172.1394 0 88300 -2172.1394 -2172.1394 0.084591141 0.10905847 0.17946074 -0.034745789 -2172.1394 0 88400 -2172.1394 -2172.1394 0.0020108279 0.0070413021 -0.0088140291 0.0078052108 -2172.1394 0 88500 -2172.1394 -2172.1394 0.0014307321 0.0044887235 -0.062092575 0.061896048 -2172.1394 0 88579 -2172.1394 -2172.1394 -0.011619915 -0.017489008 -0.017090703 -0.00028003429 -2172.1394 0 Loop time of 3.61989 on 1 procs for 1043 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 = -2172.13498269 -2172.13940372 -2172.13940372 Force two-norm initial, final = 3.55218 9.20639e-05 Force max component initial, final = 3.46531 6.54737e-05 Final line search alpha, max atom move = 1 6.54737e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.623 | 2.623 | 2.623 | 0.0 | 72.46 Neigh | 0.52894 | 0.52894 | 0.52894 | 0.0 | 14.61 Comm | 0.17989 | 0.17989 | 0.17989 | 0.0 | 4.97 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.03 Other | | 0.2866 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 222 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88579 -2171.8014 -2171.8014 440.39263 -1517.8971 1645.3395 1193.7354 -2171.8014 0 88600 -2171.809 -2171.809 -33.199258 -98.800557 21.925716 -22.722933 -2171.809 0 88700 -2171.81 -2171.81 -16.432312 2.8284507 -36.095469 -16.029917 -2171.81 0 88800 -2171.8101 -2171.8101 0.40674636 -0.51594008 1.5804158 0.15576338 -2171.8101 0 88900 -2171.8101 -2171.8101 1.2091627 1.8546029 0.28649138 1.4863938 -2171.8101 0 89000 -2171.8101 -2171.8101 0.027590576 -0.64429837 -0.15226452 0.87933461 -2171.8101 0 89100 -2171.8101 -2171.8101 0.49266372 0.74892152 0.76848841 -0.039418778 -2171.8101 0 89200 -2171.8101 -2171.8101 -0.032175757 -0.014726371 -0.031903643 -0.049897256 -2171.8101 0 89236 -2171.8101 -2171.8101 -0.015725523 -0.021915251 -0.020015309 -0.0052460104 -2171.8101 0 Loop time of 2.70098 on 1 procs for 657 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 = -2171.80138091 -2171.81007409 -2171.81007409 Force two-norm initial, final = 9.54218 0.000161634 Force max component initial, final = 6.15959 8.2073e-05 Final line search alpha, max atom move = 1 8.2073e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 66.50 Neigh | 0.59992 | 0.59992 | 0.59992 | 0.0 | 22.21 Comm | 0.10167 | 0.10167 | 0.10167 | 0.0 | 3.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2021 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48409 ave 48409 max 48409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48409 Ave neighs/atom = 417.319 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89236 -2171.146 -2171.146 925.41844 -1299.0123 1685.0444 2390.2232 -2171.146 0 89300 -2171.1732 -2171.1732 15.650312 24.331627 -0.33101217 22.950321 -2171.1732 0 89400 -2171.1743 -2171.1743 -27.010869 28.99136 -46.404099 -63.619867 -2171.1743 0 89500 -2171.1744 -2171.1744 -0.48607095 -0.45059742 -0.3343317 -0.67328374 -2171.1744 0 89600 -2171.1744 -2171.1744 7.7977392 0.99696937 15.242002 7.1542464 -2171.1744 0 89700 -2171.1744 -2171.1744 0.30700632 0.32965333 0.0628695 0.52849614 -2171.1744 0 89800 -2171.1744 -2171.1744 0.3582425 1.7428203 -0.1875795 -0.48051333 -2171.1744 0 89900 -2171.1744 -2171.1744 -0.053887595 -0.082585561 -0.027640435 -0.051436791 -2171.1744 0 90000 -2171.1744 -2171.1744 0.0015807521 0.0020827786 0.0013569833 0.0013024943 -2171.1744 0 90100 -2171.1744 -2171.1744 4.2443653e-06 3.9965118e-06 4.1827815e-06 4.5538025e-06 -2171.1744 0 90200 -2171.1744 -2171.1744 -7.3432934e-08 5.3838748e-08 1.9017101e-10 -2.7432772e-07 -2171.1744 0 90259 -2171.1744 -2171.1744 6.3336486e-09 5.5867017e-09 9.105685e-09 4.3085592e-09 -2171.1744 0 Loop time of 3.9151 on 1 procs for 1023 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.14596515 -2171.17439054 -2171.17439054 Force two-norm initial, final = 12.1166 6.91346e-11 Force max component initial, final = 8.94901 3.4092e-11 Final line search alpha, max atom move = 1 3.4092e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5867 | 2.5867 | 2.5867 | 0.0 | 66.07 Neigh | 0.70113 | 0.70113 | 0.70113 | 0.0 | 17.91 Comm | 0.17561 | 0.17561 | 0.17561 | 0.0 | 4.49 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.03 Other | | 0.4502 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 361 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90259 -2170.3797 -2170.3797 1108.8551 -1092.4931 1510.4357 2908.6226 -2170.3797 0 90300 -2170.4165 -2170.4165 109.84917 21.683753 150.68035 157.18342 -2170.4165 0 90400 -2170.4193 -2170.4193 49.838669 73.545724 51.448809 24.521474 -2170.4193 0 90500 -2170.4194 -2170.4194 -0.30270087 -3.1441395 16.340893 -14.104856 -2170.4194 0 90600 -2170.4194 -2170.4194 0.74023384 1.7601209 -0.11860619 0.57918686 -2170.4194 0 90700 -2170.4194 -2170.4194 0.53728059 2.3912599 0.60410016 -1.3835183 -2170.4194 0 90800 -2170.4194 -2170.4194 -0.16047261 -0.59992167 -0.4171575 0.53566134 -2170.4194 0 90900 -2170.4194 -2170.4194 0.10729723 -0.097271648 0.085161646 0.33400171 -2170.4194 0 90978 -2170.4194 -2170.4194 0.00042681444 0.00081535922 0.00015002389 0.00031506019 -2170.4194 0 Loop time of 2.89523 on 1 procs for 719 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 = -2170.37965175 -2170.41939511 -2170.41939511 Force two-norm initial, final = 13.1178 9.58252e-06 Force max component initial, final = 10.892 3.05457e-06 Final line search alpha, max atom move = 1 3.05457e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7267 | 1.7267 | 1.7267 | 0.0 | 59.64 Neigh | 0.80754 | 0.80754 | 0.80754 | 0.0 | 27.89 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 4.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.03 Other | | 0.225 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 Neighbor list builds = 370 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90978 -2169.6424 -2169.6424 1086.3138 -879.5363 1279.6846 2858.7931 -2169.6424 0 91000 -2169.675 -2169.675 -172.18886 -349.00705 -853.057 685.49747 -2169.675 0 91100 -2169.68 -2169.68 -56.795018 -24.399277 -50.333122 -95.652655 -2169.68 0 91200 -2169.6804 -2169.6804 -0.90478715 -1.9410664 -0.59146876 -0.18182629 -2169.6804 0 91300 -2169.6804 -2169.6804 -0.17311369 -0.36366528 -0.088070926 -0.067604868 -2169.6804 0 91400 -2169.6804 -2169.6804 0.017006024 0.24457941 0.9495311 -1.1430924 -2169.6804 0 91500 -2169.6804 -2169.6804 -0.07066766 -0.11354279 -0.049789707 -0.048670481 -2169.6804 0 91566 -2169.6804 -2169.6804 -0.13075378 -0.18272638 -0.041290053 -0.16824491 -2169.6804 0 Loop time of 2.54167 on 1 procs for 588 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 = -2169.64242181 -2169.68040435 -2169.68040435 Force two-norm initial, final = 12.37 0.00109552 Force max component initial, final = 10.7079 0.000684671 Final line search alpha, max atom move = 1 0.000684671 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4212 | 1.4212 | 1.4212 | 0.0 | 55.91 Neigh | 0.79367 | 0.79367 | 0.79367 | 0.0 | 31.23 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 4.92 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.201 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 364 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91566 -2169.0151 -2169.0151 902.4657 -690.06176 984.43311 2413.0257 -2169.0151 0 91600 -2169.0402 -2169.0402 -437.03536 -80.297348 -614.80934 -615.9994 -2169.0402 0 91700 -2169.0426 -2169.0426 16.313763 25.891125 5.1378545 17.912309 -2169.0426 0 91800 -2169.043 -2169.043 4.4750886 14.677967 10.099938 -11.352639 -2169.043 0 91900 -2169.043 -2169.043 -0.81000395 -0.21288623 -1.6119958 -0.60512985 -2169.043 0 92000 -2169.043 -2169.043 0.16313471 0.42364743 0.30011638 -0.23435969 -2169.043 0 92100 -2169.043 -2169.043 0.050845646 0.11417156 -0.09109553 0.12946091 -2169.043 0 92200 -2169.043 -2169.043 -0.095534715 0.020297373 0.040887862 -0.34778938 -2169.043 0 92300 -2169.043 -2169.043 0.014989148 0.01058507 0.021964186 0.012418187 -2169.043 0 92400 -2169.043 -2169.043 -0.00053348248 -0.00037441122 -0.00019998516 -0.001026051 -2169.043 0 92500 -2169.043 -2169.043 -1.7757894e-06 -4.33042e-07 -1.0304373e-05 5.4100469e-06 -2169.043 0 92599 -2169.043 -2169.043 2.9114877e-08 4.3306269e-08 6.9077172e-08 -2.503881e-08 -2169.043 0 Loop time of 3.90454 on 1 procs for 1033 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 = -2169.015134 -2169.04300648 -2169.04300648 Force two-norm initial, final = 10.2639 4.59613e-10 Force max component initial, final = 9.04039 2.58836e-10 Final line search alpha, max atom move = 1 2.58836e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5995 | 2.5995 | 2.5995 | 0.0 | 66.58 Neigh | 0.7717 | 0.7717 | 0.7717 | 0.0 | 19.76 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 4.30 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.03 Other | | 0.364 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 400 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92599 -2168.5391 -2168.5391 698.04385 -463.28896 709.14384 1848.2767 -2168.5391 0 92600 -2168.54 -2168.54 -421.49985 -672.29888 -319.138 -273.06268 -2168.54 0 92700 -2168.5552 -2168.5552 -8.6984368 20.808257 -29.632893 -17.270675 -2168.5552 0 92800 -2168.5555 -2168.5555 1.8566734 5.8046796 -23.343068 23.108409 -2168.5555 0 92900 -2168.5555 -2168.5555 -0.41151359 -0.21056695 -1.117395 0.093421143 -2168.5555 0 93000 -2168.5555 -2168.5555 -0.82976577 -1.2276704 -0.060405273 -1.2012217 -2168.5555 0 93063 -2168.5555 -2168.5555 0.016888011 -0.00037539236 0.032174949 0.018864477 -2168.5555 0 Loop time of 1.95506 on 1 procs for 464 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 = -2168.53912712 -2168.55546314 -2168.55546314 Force two-norm initial, final = 7.74396 0.000297083 Force max component initial, final = 6.92595 0.000120583 Final line search alpha, max atom move = 1 0.000120583 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.207 | 1.207 | 1.207 | 0.0 | 61.74 Neigh | 0.52172 | 0.52172 | 0.52172 | 0.0 | 26.69 Comm | 0.075563 | 0.075563 | 0.075563 | 0.0 | 3.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.03 Other | | 0.1501 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 Neighbor list builds = 270 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93063 -2168.2397 -2168.2397 459.50014 -290.15871 470.53293 1198.1262 -2168.2397 0 93100 -2168.2458 -2168.2458 36.506607 110.24217 3.5367932 -4.2591364 -2168.2458 0 93200 -2168.2464 -2168.2464 3.9705639 4.6069621 3.2922029 4.0125268 -2168.2464 0 93300 -2168.2464 -2168.2464 -0.72705318 -0.23406006 -0.70593925 -1.2411602 -2168.2464 0 93400 -2168.2464 -2168.2464 0.53863152 -1.2729048 0.045973831 2.8428255 -2168.2464 0 93500 -2168.2464 -2168.2464 -0.13065693 0.046806535 -0.1932576 -0.24551971 -2168.2464 0 93600 -2168.2464 -2168.2464 0.015890483 0.020170076 -0.0056185815 0.033119955 -2168.2464 0 93608 -2168.2464 -2168.2464 0.037650401 -0.0082033165 0.029339143 0.091815375 -2168.2464 0 Loop time of 2.2607 on 1 procs for 545 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.23967732 -2168.24642569 -2168.24642569 Force two-norm initial, final = 5.02288 0.000499959 Force max component initial, final = 4.49039 0.000344105 Final line search alpha, max atom move = 1 0.000344105 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 61.77 Neigh | 0.59662 | 0.59662 | 0.59662 | 0.0 | 26.39 Comm | 0.085306 | 0.085306 | 0.085306 | 0.0 | 3.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.1815 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93608 -2168.1264 -2168.1264 159.60876 -128.76824 160.18587 447.40866 -2168.1264 0 93700 -2168.1274 -2168.1274 -1.2991089 -1.0388293 -3.119671 0.26117366 -2168.1274 0 93800 -2168.1274 -2168.1274 -0.48011311 -0.80844729 0.18417798 -0.81607003 -2168.1274 0 93830 -2168.1274 -2168.1274 0.1270671 0.48657282 0.17423333 -0.27960486 -2168.1274 0 Loop time of 1.06972 on 1 procs for 222 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 = -2168.12642898 -2168.12743243 -2168.12743243 Force two-norm initial, final = 1.87657 0.00228583 Force max component initial, final = 1.677 0.00182389 Final line search alpha, max atom move = 1 0.00182389 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56353 | 0.56353 | 0.56353 | 0.0 | 52.68 Neigh | 0.3736 | 0.3736 | 0.3736 | 0.0 | 34.92 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Other | | 0.1079 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 174 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93830 -2168.2012 -2168.2012 -107.31863 46.925716 -98.677012 -270.2046 -2168.2012 0 93900 -2168.2015 -2168.2015 -37.510021 -25.649305 -22.481487 -64.39927 -2168.2015 0 94000 -2168.2015 -2168.2015 -0.73986509 -0.24198762 -2.9649575 0.98734985 -2168.2015 0 94100 -2168.2015 -2168.2015 -0.17514307 0.12066038 -0.46659649 -0.17949311 -2168.2015 0 94174 -2168.2015 -2168.2015 -0.054056147 -0.13072392 -0.039956488 0.008511964 -2168.2015 0 Loop time of 1.12502 on 1 procs for 344 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 = -2168.20117411 -2168.20151915 -2168.20151915 Force two-norm initial, final = 1.10964 0.000593117 Force max component initial, final = 1.01283 0.000489989 Final line search alpha, max atom move = 1 0.000489989 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7016 | 0.7016 | 0.7016 | 0.0 | 62.36 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 24.33 Comm | 0.055863 | 0.055863 | 0.055863 | 0.0 | 4.97 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.04 Other | | 0.09336 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94174 -2168.4622 -2168.4622 -364.83121 231.92673 -352.67107 -973.74929 -2168.4622 0 94200 -2168.4664 -2168.4664 25.147069 61.537584 54.581656 -40.678034 -2168.4664 0 94300 -2168.4668 -2168.4668 3.8654474 -5.2814771 9.6863788 7.1914404 -2168.4668 0 94400 -2168.4668 -2168.4668 -0.85403641 -1.0087854 -0.58135532 -0.97196855 -2168.4668 0 94500 -2168.4668 -2168.4668 -1.2458356 -1.7873416 -1.3330712 -0.61709391 -2168.4668 0 94600 -2168.4668 -2168.4668 -0.05041363 -0.03715991 -0.058281657 -0.055799323 -2168.4668 0 94700 -2168.4668 -2168.4668 -0.089703305 -0.12970599 -0.047281812 -0.092122109 -2168.4668 0 94778 -2168.4668 -2168.4668 -0.18005326 -0.1369634 -0.21953346 -0.18366292 -2168.4668 0 Loop time of 2.34339 on 1 procs for 604 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 = -2168.46222114 -2168.46684151 -2168.46684151 Force two-norm initial, final = 4.04072 0.00135961 Force max component initial, final = 3.64989 0.000822813 Final line search alpha, max atom move = 1 0.000822813 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 65.63 Neigh | 0.42891 | 0.42891 | 0.42891 | 0.0 | 18.30 Comm | 0.076219 | 0.076219 | 0.076219 | 0.0 | 3.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.03 Other | | 0.2995 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 226 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94778 -2168.9014 -2168.9014 -592.50295 426.32142 -601.50176 -1602.3285 -2168.9014 0 94800 -2168.9126 -2168.9126 -23.925588 -0.50706144 -65.496949 -5.7727542 -2168.9126 0 94900 -2168.9143 -2168.9143 8.8410239 -2.6714588 23.368304 5.8262268 -2168.9143 0 95000 -2168.9144 -2168.9144 0.12454147 -6.9093668 -1.767369 9.0503602 -2168.9144 0 95100 -2168.9144 -2168.9144 0.54273519 -2.1070896 0.75120341 2.9840917 -2168.9144 0 95200 -2168.9144 -2168.9144 0.28559247 0.61853713 0.0075844881 0.2306558 -2168.9144 0 95300 -2168.9144 -2168.9144 -0.052285468 0.24420729 -0.49244165 0.091377964 -2168.9144 0 95400 -2168.9144 -2168.9144 0.007679857 -0.05573668 0.060556468 0.018219783 -2168.9144 0 95500 -2168.9144 -2168.9144 0.086639491 0.12135725 0.13025661 0.0083046142 -2168.9144 0 95600 -2168.9144 -2168.9144 0.014514493 -0.12124307 0.035859377 0.12892717 -2168.9144 0 95700 -2168.9144 -2168.9144 -2.2296561e-05 0.00057635462 -0.00078316209 0.00013991779 -2168.9144 0 95800 -2168.9144 -2168.9144 1.4135566e-05 1.4112698e-05 1.1931763e-05 1.6362236e-05 -2168.9144 0 95841 -2168.9144 -2168.9144 1.9945488e-09 1.3509296e-08 1.1357326e-08 -1.8882976e-08 -2168.9144 0 Loop time of 3.27367 on 1 procs for 1063 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 = -2168.90141108 -2168.91436974 -2168.91436974 Force two-norm initial, final = 6.71569 1.77497e-10 Force max component initial, final = 6.00546 7.07743e-11 Final line search alpha, max atom move = 1 7.07743e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2 | 2.2 | 2.2 | 0.0 | 67.20 Neigh | 0.56559 | 0.56559 | 0.56559 | 0.0 | 17.28 Comm | 0.19876 | 0.19876 | 0.19876 | 0.0 | 6.07 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.04 Other | | 0.3078 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 289 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95841 -2169.4988 -2169.4988 -793.19238 583.70289 -837.3758 -2125.9042 -2169.4988 0 95900 -2169.5214 -2169.5214 59.437293 18.198107 132.76002 27.353757 -2169.5214 0 96000 -2169.5224 -2169.5224 -3.3937801 -12.170807 8.7619196 -6.7724525 -2169.5224 0 96100 -2169.5224 -2169.5224 -0.83486234 -0.18985114 -1.1135858 -1.2011501 -2169.5224 0 96200 -2169.5224 -2169.5224 -0.41026136 -0.487144 0.11233462 -0.85597471 -2169.5224 0 96300 -2169.5224 -2169.5224 -0.029823608 -0.013636599 -0.031235307 -0.044598919 -2169.5224 0 96400 -2169.5224 -2169.5224 0.0020995185 0.015944872 0.043848857 -0.053495174 -2169.5224 0 96500 -2169.5224 -2169.5224 -0.0010289335 -0.0070051255 0.0086085234 -0.0046901983 -2169.5224 0 96583 -2169.5224 -2169.5224 -0.0012297603 -0.0072027845 0.0018888314 0.0016246722 -2169.5224 0 Loop time of 2.77916 on 1 procs for 742 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 = -2169.49884374 -2169.52243239 -2169.52243239 Force two-norm initial, final = 8.97931 2.94676e-05 Force max component initial, final = 7.96666 2.69846e-05 Final line search alpha, max atom move = 1 2.69846e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0037 | 2.0037 | 2.0037 | 0.0 | 72.10 Neigh | 0.45036 | 0.45036 | 0.45036 | 0.0 | 16.20 Comm | 0.08853 | 0.08853 | 0.08853 | 0.0 | 3.19 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.03 Other | | 0.2354 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 237 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96583 -2170.2141 -2170.2141 -933.35557 772.15343 -1072.0002 -2500.22 -2170.2141 0 96600 -2170.2415 -2170.2415 60.101301 -1.4988978 150.9853 30.817499 -2170.2415 0 96700 -2170.247 -2170.247 7.2233349 20.121758 -22.091844 23.64009 -2170.247 0 96800 -2170.2474 -2170.2474 17.673793 5.2264864 8.8326527 38.96224 -2170.2474 0 96900 -2170.2474 -2170.2474 -2.8890842 0.44610563 -4.9580248 -4.1553334 -2170.2474 0 97000 -2170.2474 -2170.2474 0.10233469 0.070979654 0.18725576 0.048768668 -2170.2474 0 97100 -2170.2474 -2170.2474 -0.0043082005 -0.048539554 0.0020248714 0.033590081 -2170.2474 0 97200 -2170.2474 -2170.2474 -0.0015548065 -0.0094998828 -0.0004925103 0.0053279736 -2170.2474 0 97253 -2170.2474 -2170.2474 0.011386767 0.013705485 0.003217837 0.017236978 -2170.2474 0 Loop time of 2.56616 on 1 procs for 670 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.21405255 -2170.24739787 -2170.24739787 Force two-norm initial, final = 10.7608 9.33887e-05 Force max component initial, final = 9.36759 6.45849e-05 Final line search alpha, max atom move = 1 6.45849e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6607 | 1.6607 | 1.6607 | 0.0 | 64.72 Neigh | 0.56826 | 0.56826 | 0.56826 | 0.0 | 22.14 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 6.04 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.03 Other | | 0.1814 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 318 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97253 -2170.9777 -2170.9777 -1019.3189 943.14839 -1292.0006 -2709.1046 -2170.9777 0 97300 -2171.0129 -2171.0129 -33.583944 -56.513223 -6.8708729 -37.367737 -2171.0129 0 97400 -2171.0156 -2171.0156 15.013404 49.540367 42.458434 -46.958589 -2171.0156 0 97500 -2171.0157 -2171.0157 -2.2306794 2.15948 -0.82804733 -8.0234707 -2171.0157 0 97600 -2171.0157 -2171.0157 -0.56981949 -0.33752177 -0.77855256 -0.59338414 -2171.0157 0 97700 -2171.0157 -2171.0157 0.060942385 -0.32453094 0.12538491 0.38197319 -2171.0157 0 97800 -2171.0157 -2171.0157 0.0069431028 -0.12585569 0.11028087 0.036404123 -2171.0157 0 97900 -2171.0157 -2171.0157 -0.091661027 -0.20153116 -0.010798784 -0.062653137 -2171.0157 0 98000 -2171.0157 -2171.0157 -0.08433492 0.00036567113 0.042080364 -0.2954508 -2171.0157 0 98100 -2171.0157 -2171.0157 -0.024858264 -0.054745621 -0.10401461 0.084185437 -2171.0157 0 98200 -2171.0157 -2171.0157 -0.0078509302 -0.019482742 0.0039492009 -0.00801925 -2171.0157 0 98300 -2171.0157 -2171.0157 -0.010630623 0.020657051 -0.026270816 -0.026278105 -2171.0157 0 98400 -2171.0157 -2171.0157 -0.0075247892 0.017474699 -0.0025693396 -0.037479726 -2171.0157 0 98500 -2171.0157 -2171.0157 -0.0144175 -0.063788136 -0.015017928 0.035553562 -2171.0157 0 98600 -2171.0157 -2171.0157 -0.010049821 0.0010951254 0.013243955 -0.044488544 -2171.0157 0 98700 -2171.0157 -2171.0157 0.0001221513 0.00014339203 0.00032661918 -0.00010355731 -2171.0157 0 98737 -2171.0157 -2171.0157 -0.0016889799 -0.0013511492 -0.0019137693 -0.0018020213 -2171.0157 0 Loop time of 4.6223 on 1 procs for 1484 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 = -2170.97769662 -2171.01569243 -2171.01569243 Force two-norm initial, final = 11.9516 1.20202e-05 Force max component initial, final = 10.148 7.16781e-06 Final line search alpha, max atom move = 1 7.16781e-06 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3147 | 3.3147 | 3.3147 | 0.0 | 71.71 Neigh | 0.64331 | 0.64331 | 0.64331 | 0.0 | 13.92 Comm | 0.17334 | 0.17334 | 0.17334 | 0.0 | 3.75 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 0.04 Other | | 0.4888 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 380 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98737 -2171.6737 -2171.6737 -876.14173 1178.1027 -1466.7988 -2339.7292 -2171.6737 0 98800 -2171.703 -2171.703 -140.21087 63.237867 -218.49462 -265.37585 -2171.703 0 98900 -2171.7041 -2171.7041 -1.709751 -16.55748 4.5304498 6.8977772 -2171.7041 0 99000 -2171.7042 -2171.7042 0.92823383 2.3079948 1.9531023 -1.4763956 -2171.7042 0 99100 -2171.7042 -2171.7042 -0.13820777 -0.55056579 -0.13058188 0.26652437 -2171.7042 0 99200 -2171.7042 -2171.7042 0.48862954 0.93858401 0.35218463 0.17511996 -2171.7042 0 99300 -2171.7042 -2171.7042 -0.020030269 0.71949307 -0.26926684 -0.51031704 -2171.7042 0 99400 -2171.7042 -2171.7042 -0.0080443157 -0.063738778 0.087045719 -0.047439888 -2171.7042 0 99500 -2171.7042 -2171.7042 -0.02545078 0.014060042 0.10091513 -0.19132751 -2171.7042 0 99593 -2171.7042 -2171.7042 -0.0059536677 -0.035179311 -0.041452444 0.058770751 -2171.7042 0 Loop time of 2.89691 on 1 procs for 856 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 = -2171.67367763 -2171.70416515 -2171.70416515 Force two-norm initial, final = 11.3845 0.000484628 Force max component initial, final = 8.76225 0.000220108 Final line search alpha, max atom move = 1 0.000220108 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8948 | 1.8948 | 1.8948 | 0.0 | 65.41 Neigh | 0.62191 | 0.62191 | 0.62191 | 0.0 | 21.47 Comm | 0.070886 | 0.070886 | 0.070886 | 0.0 | 2.45 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.04 Other | | 0.308 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 296 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99593 -2172.1252 -2172.1252 -551.43932 1400.7194 -1564.2606 -1490.7767 -2172.1252 0 99600 -2172.1344 -2172.1344 174.87774 294.30297 -279.5498 509.88006 -2172.1344 0 99700 -2172.1384 -2172.1384 14.937582 -54.013965 59.511578 39.315133 -2172.1384 0 99800 -2172.1385 -2172.1385 0.062993568 -5.7272231 4.1429897 1.7732141 -2172.1385 0 99900 -2172.1385 -2172.1385 -0.39757637 -0.19829671 -0.48074851 -0.51368388 -2172.1385 0 100000 -2172.1385 -2172.1385 0.032498584 -0.4644004 0.15432075 0.4075754 -2172.1385 0 100100 -2172.1385 -2172.1385 0.072515001 0.13667032 0.074613993 0.006260695 -2172.1385 0 100200 -2172.1385 -2172.1385 -0.013580762 -0.01886888 -0.031360001 0.0094865943 -2172.1385 0 100210 -2172.1385 -2172.1385 -0.01263819 0.0026981266 0.016665126 -0.057277822 -2172.1385 0 Loop time of 1.35999 on 1 procs for 617 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 = -2172.12522624 -2172.1385196 -2172.1385196 Force two-norm initial, final = 9.70974 0.000250477 Force max component initial, final = 5.85696 0.000214471 Final line search alpha, max atom move = 1 0.000214471 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90997 | 0.90997 | 0.90997 | 0.0 | 66.91 Neigh | 0.27263 | 0.27263 | 0.27263 | 0.0 | 20.05 Comm | 0.067265 | 0.067265 | 0.067265 | 0.0 | 4.95 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.1094 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48558 ave 48558 max 48558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48558 Ave neighs/atom = 418.603 Neighbor list builds = 279 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100210 -2172.1234 -2172.1234 23.034019 1572.4995 -1546.1926 42.795207 -2172.1234 0 100300 -2172.1249 -2172.1249 -3.3035788 -1.2361438 -1.9735286 -6.701064 -2172.1249 0 100400 -2172.1249 -2172.1249 -0.045438955 -0.083533888 0.001263919 -0.054046895 -2172.1249 0 100500 -2172.1249 -2172.1249 -0.034341347 -0.019204717 -0.017070522 -0.066748802 -2172.1249 0 100600 -2172.1249 -2172.1249 -0.046324111 -0.090524209 -0.024144747 -0.024303376 -2172.1249 0 100700 -2172.1249 -2172.1249 -0.011476074 -0.0052174893 -0.023982351 -0.005228382 -2172.1249 0 100800 -2172.1249 -2172.1249 -0.033593688 -0.0017296285 -0.071103675 -0.027947762 -2172.1249 0 100900 -2172.1249 -2172.1249 -0.0043543553 -0.011176376 -0.0017908674 -9.5822617e-05 -2172.1249 0 100966 -2172.1249 -2172.1249 0.0013258274 -0.011935304 -0.02581272 0.041725506 -2172.1249 0 Loop time of 1.43068 on 1 procs for 756 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 = -2172.12337919 -2172.12490565 -2172.12490565 Force two-norm initial, final = 8.25787 0.00018939 Force max component initial, final = 5.88708 0.000156211 Final line search alpha, max atom move = 1 0.000156211 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 83.89 Neigh | 0.05703 | 0.05703 | 0.05703 | 0.0 | 3.99 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 2.75 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.06 Other | | 0.1332 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100966 -2171.5052 -2171.5052 815.02996 1646.0514 -1381.3908 2180.4293 -2171.5052 0 101000 -2171.5283 -2171.5283 64.375434 -287.51951 247.63545 233.01036 -2171.5283 0 101100 -2171.5299 -2171.5299 -26.179364 -80.530633 -39.85307 41.845613 -2171.5299 0 101200 -2171.53 -2171.53 -2.4084383 -3.0198634 0.050426513 -4.255878 -2171.53 0 101300 -2171.53 -2171.53 -0.6062421 -0.066381509 -0.77932874 -0.97301605 -2171.53 0 101400 -2171.53 -2171.53 0.40880934 -1.0138401 -1.1627765 3.4030447 -2171.53 0 101500 -2171.53 -2171.53 0.30220279 1.1330109 0.0948227 -0.32122519 -2171.53 0 101600 -2171.53 -2171.53 0.047942675 0.14397119 -0.035132155 0.034988987 -2171.53 0 101700 -2171.53 -2171.53 0.019176862 0.28088271 -0.095043223 -0.1283089 -2171.53 0 101800 -2171.53 -2171.53 0.0038891317 0.019388518 -0.0075507216 -0.00017040168 -2171.53 0 101831 -2171.53 -2171.53 -0.00011323625 -0.0053532515 -0.015755999 0.020769542 -2171.53 0 Loop time of 2.20645 on 1 procs for 865 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 = -2171.50524522 -2171.52997604 -2171.52997604 Force two-norm initial, final = 11.5839 0.000119327 Force max component initial, final = 8.16307 7.77525e-05 Final line search alpha, max atom move = 1 7.77525e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 66.83 Neigh | 0.4743 | 0.4743 | 0.4743 | 0.0 | 21.50 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 4.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.04 Other | | 0.1558 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 338 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101831 -2170.2675 -2170.2675 1647.1007 1530.7922 -1108.5241 4519.0339 -2170.2675 0 101900 -2170.3592 -2170.3592 -12.986284 8.1813018 -9.6378759 -37.502277 -2170.3592 0 102000 -2170.363 -2170.363 -12.008588 24.570396 -33.784788 -26.811373 -2170.363 0 102100 -2170.3631 -2170.3631 -10.345253 -1.4072927 -16.22057 -13.407897 -2170.3631 0 102200 -2170.3631 -2170.3631 -0.2188767 -0.26530483 -0.20718972 -0.18413554 -2170.3631 0 102300 -2170.3631 -2170.3631 0.021968906 -0.076950322 -0.56218903 0.70504607 -2170.3631 0 102400 -2170.3631 -2170.3631 0.15099901 0.15922791 0.32197358 -0.028204472 -2170.3631 0 102500 -2170.3631 -2170.3631 -0.061839811 -0.15845678 -0.00053788536 -0.02652477 -2170.3631 0 102600 -2170.3631 -2170.3631 0.009241642 0.012462108 0.0045727038 0.010690114 -2170.3631 0 102700 -2170.3631 -2170.3631 0.00066101663 0.0070023328 -0.011772057 0.0067527742 -2170.3631 0 102800 -2170.3631 -2170.3631 -1.7739775e-05 -2.6088245e-05 -2.9871765e-05 2.7406854e-06 -2170.3631 0 102900 -2170.3631 -2170.3631 -1.6759119e-05 -1.6652633e-05 -2.8183924e-05 -5.4407995e-06 -2170.3631 0 102974 -2170.3631 -2170.3631 2.2863205e-07 5.7316865e-07 2.3334792e-07 -1.206204e-07 -2170.3631 0 Loop time of 2.73042 on 1 procs for 1143 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 = -2170.26745274 -2170.3631036 -2170.3631036 Force two-norm initial, final = 18.6664 2.62361e-09 Force max component initial, final = 16.9212 2.14676e-09 Final line search alpha, max atom move = 1 2.14676e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0915 | 2.0915 | 2.0915 | 0.0 | 76.60 Neigh | 0.32672 | 0.32672 | 0.32672 | 0.0 | 11.97 Comm | 0.072305 | 0.072305 | 0.072305 | 0.0 | 2.65 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.04 Other | | 0.2385 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 298 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102974 -2168.5942 -2168.5942 2316.3033 1251.6027 -790.42309 6487.7303 -2168.5942 0 103000 -2168.7562 -2168.7562 -380.64255 -112.91453 -704.41881 -324.59432 -2168.7562 0 103100 -2168.7772 -2168.7772 -173.71181 83.052383 -495.60462 -108.5832 -2168.7772 0 103200 -2168.7784 -2168.7784 0.62267374 -2.6660454 0.45828587 4.0757808 -2168.7784 0 103300 -2168.7785 -2168.7785 -2.2774782 -6.8358397 -2.5370268 2.540432 -2168.7785 0 103400 -2168.7785 -2168.7785 7.8295096 8.1390221 17.18202 -1.8325131 -2168.7785 0 103500 -2168.7785 -2168.7785 0.52297673 0.38582265 -0.10217208 1.2852796 -2168.7785 0 103600 -2168.7785 -2168.7785 -0.057083274 0.011426106 -0.099060296 -0.083615632 -2168.7785 0 103700 -2168.7785 -2168.7785 -0.28214684 0.011925884 -0.29922082 -0.55914559 -2168.7785 0 103800 -2168.7785 -2168.7785 -0.05111099 -0.11058395 0.0076953342 -0.050444353 -2168.7785 0 103900 -2168.7785 -2168.7785 -0.018933021 -0.0033195942 -0.043155779 -0.01032369 -2168.7785 0 104000 -2168.7785 -2168.7785 -0.080828604 -0.035461913 -0.14792238 -0.059101517 -2168.7785 0 104100 -2168.7785 -2168.7785 -0.0040760996 -0.0058483336 -5.3471542e-05 -0.0063264935 -2168.7785 0 104200 -2168.7785 -2168.7785 -0.0034713179 0.0042403111 -0.011191918 -0.0034623462 -2168.7785 0 104300 -2168.7785 -2168.7785 -0.0019926163 -0.0031415998 -0.0011315756 -0.0017046736 -2168.7785 0 104400 -2168.7785 -2168.7785 -0.00019536247 -0.010118202 0.010226803 -0.00069468818 -2168.7785 0 104500 -2168.7785 -2168.7785 2.150906e-06 4.3717328e-07 7.2253815e-06 -1.2098369e-06 -2168.7785 0 104585 -2168.7785 -2168.7785 1.0810551e-07 -1.1311256e-07 -7.5204422e-07 1.1894733e-06 -2168.7785 0 Loop time of 4.69141 on 1 procs for 1611 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 = -2168.59420309 -2168.77848073 -2168.77848073 Force two-norm initial, final = 25.4074 5.49557e-09 Force max component initial, final = 24.3012 4.45488e-09 Final line search alpha, max atom move = 1 4.45488e-09 Iterations, force evaluations = 1611 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4923 | 3.4923 | 3.4923 | 0.0 | 74.44 Neigh | 0.62413 | 0.62413 | 0.62413 | 0.0 | 13.30 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 2.57 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.01 Modify | 0.0018959 | 0.0018959 | 0.0018959 | 0.0 | 0.04 Other | | 0.4521 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 432 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104585 -2166.7391 -2166.7391 2714.7187 877.77789 -485.21801 7751.5962 -2166.7391 0 104600 -2166.9397 -2166.9397 1154.461 290.59823 2014.4489 1158.3359 -2166.9397 0 104700 -2166.985 -2166.985 -26.619549 -21.037394 -16.019132 -42.802121 -2166.985 0 104800 -2166.9864 -2166.9864 -17.685709 29.010128 -59.049489 -23.017765 -2166.9864 0 104900 -2166.9865 -2166.9865 -4.3082205 2.7392587 -10.932795 -4.7311252 -2166.9865 0 105000 -2166.9865 -2166.9865 0.17503156 -0.012363739 1.2994621 -0.76200371 -2166.9865 0 105100 -2166.9865 -2166.9865 -0.50382299 -0.18349584 -0.35395225 -0.97402088 -2166.9865 0 105200 -2166.9865 -2166.9865 -0.00085201048 -0.0024411268 0.000944604 -0.0010595087 -2166.9865 0 105300 -2166.9865 -2166.9865 -1.069392e-05 -0.00052850819 0.00033537775 0.00016104868 -2166.9865 0 105400 -2166.9865 -2166.9865 -2.0079042e-07 5.5704348e-08 -2.7746359e-06 2.1165603e-06 -2166.9865 0 105444 -2166.9865 -2166.9865 -1.5317369e-07 -2.1003495e-06 2.2039969e-06 -5.6316842e-07 -2166.9865 0 Loop time of 3.94044 on 1 procs for 859 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 = -2166.73905647 -2166.98649342 -2166.98649342 Force two-norm initial, final = 29.8533 1.16922e-08 Force max component initial, final = 29.0495 8.26455e-09 Final line search alpha, max atom move = 1 8.26455e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2205 | 2.2205 | 2.2205 | 0.0 | 56.35 Neigh | 1.2087 | 1.2087 | 1.2087 | 0.0 | 30.67 Comm | 0.15541 | 0.15541 | 0.15541 | 0.0 | 3.94 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.013389 | 0.013389 | 0.013389 | 0.0 | 0.34 Other | | 0.3422 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 470 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105444 -2164.9028 -2164.9028 2793.6477 521.73427 -295.03048 8154.2394 -2164.9028 0 105500 -2165.1573 -2165.1573 -987.61071 -1000.0716 -724.69855 -1238.062 -2165.1573 0 105600 -2165.1683 -2165.1683 19.048794 38.879453 2.8220765 15.444852 -2165.1683 0 105700 -2165.1685 -2165.1685 1.1969109 15.323809 -10.813281 -0.91979547 -2165.1685 0 105800 -2165.1686 -2165.1686 13.321885 11.780328 17.780758 10.40457 -2165.1686 0 105900 -2165.1686 -2165.1686 -1.3055332 -1.3050037 -0.38637131 -2.2252244 -2165.1686 0 106000 -2165.1686 -2165.1686 0.060321933 0.078756752 0.035139306 0.06706974 -2165.1686 0 106100 -2165.1686 -2165.1686 0.004762319 -0.089456266 0.042885914 0.060857309 -2165.1686 0 106182 -2165.1686 -2165.1686 0.0044468655 0.006226145 0.0064559478 0.00065850375 -2165.1686 0 Loop time of 3.41627 on 1 procs for 738 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 = -2164.90280542 -2165.1685764 -2165.1685764 Force two-norm initial, final = 31.2368 4.89604e-05 Force max component initial, final = 30.5764 2.42227e-05 Final line search alpha, max atom move = 1 2.42227e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9387 | 1.9387 | 1.9387 | 0.0 | 56.75 Neigh | 1.0611 | 1.0611 | 1.0611 | 0.0 | 31.06 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 4.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.03 Other | | 0.2499 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 448 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106182 -2163.1973 -2163.1973 2640.5404 146.82522 -158.15031 7932.9463 -2163.1973 0 106200 -2163.409 -2163.409 95.874963 119.84454 166.62259 1.157759 -2163.409 0 106300 -2163.444 -2163.444 -35.258906 -47.970951 -80.170899 22.365131 -2163.444 0 106400 -2163.4451 -2163.4451 0.95764443 11.634887 -17.81381 9.0518568 -2163.4451 0 106500 -2163.4452 -2163.4452 3.5860185 -6.9962424 9.6663854 8.0879125 -2163.4452 0 106600 -2163.4452 -2163.4452 -1.0017719 -0.44749163 -2.4396878 -0.1181364 -2163.4452 0 106700 -2163.4452 -2163.4452 0.47385029 0.49077425 0.41883749 0.51193915 -2163.4452 0 106800 -2163.4452 -2163.4452 -0.54630887 -0.36608331 -1.0491818 -0.2236615 -2163.4452 0 106900 -2163.4452 -2163.4452 0.021293633 -0.001499259 0.10458089 -0.039200736 -2163.4452 0 106907 -2163.4452 -2163.4452 -0.0086088314 -0.028121415 -0.035398276 0.037693197 -2163.4452 0 Loop time of 2.31604 on 1 procs for 725 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 = -2163.19727107 -2163.44519079 -2163.44519079 Force two-norm initial, final = 30.3258 0.00032597 Force max component initial, final = 29.7654 0.000141421 Final line search alpha, max atom move = 1 0.000141421 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 56.40 Neigh | 0.66628 | 0.66628 | 0.66628 | 0.0 | 28.77 Comm | 0.099864 | 0.099864 | 0.099864 | 0.0 | 4.31 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.2424 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 440 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106907 -2161.6684 -2161.6684 2443.5371 -17.035033 -67.428957 7415.0753 -2161.6684 0 107000 -2161.878 -2161.878 -241.68392 32.248895 -387.72765 -369.57302 -2161.878 0 107100 -2161.8817 -2161.8817 -37.54881 -107.9777 74.108739 -78.777469 -2161.8817 0 107200 -2161.8818 -2161.8818 5.3518069 10.98811 0.32421889 4.7430922 -2161.8818 0 107300 -2161.8818 -2161.8818 1.2908332 -6.0169938 6.6575522 3.2319411 -2161.8818 0 107400 -2161.8818 -2161.8818 0.79252328 1.4773925 0.64767542 0.25250197 -2161.8818 0 107500 -2161.8818 -2161.8818 -0.51850759 1.1914099 1.2152862 -3.9622189 -2161.8818 0 107600 -2161.8818 -2161.8818 0.1148469 0.2444586 0.024238603 0.075843504 -2161.8818 0 107613 -2161.8818 -2161.8818 -1.5482457e-05 -0.0024117859 -0.0034082397 0.0057735782 -2161.8818 0 Loop time of 2.17747 on 1 procs for 706 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 = -2161.66836587 -2161.88180192 -2161.88180192 Force two-norm initial, final = 28.3343 5.96714e-05 Force max component initial, final = 27.8396 2.16759e-05 Final line search alpha, max atom move = 1 2.16759e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 61.90 Neigh | 0.55168 | 0.55168 | 0.55168 | 0.0 | 25.34 Comm | 0.08121 | 0.08121 | 0.08121 | 0.0 | 3.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Other | | 0.1958 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 404 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107613 -2160.3348 -2160.3348 2167.4135 -156.25456 -18.42272 6676.9178 -2160.3348 0 107700 -2160.5029 -2160.5029 -101.27883 5.3218447 -128.26008 -180.89825 -2160.5029 0 107800 -2160.5066 -2160.5066 -14.701154 -31.118099 -10.175294 -2.8100692 -2160.5066 0 107900 -2160.5071 -2160.5071 -5.4916108 -5.670314 -8.7041267 -2.1003918 -2160.5071 0 108000 -2160.5071 -2160.5071 -0.2168581 0.56237407 -0.73461541 -0.47833297 -2160.5071 0 108100 -2160.5071 -2160.5071 -0.68641635 0.11747412 -1.2869577 -0.88976543 -2160.5071 0 108200 -2160.5071 -2160.5071 0.0025046371 0.045437024 -0.084598761 0.046675647 -2160.5071 0 108272 -2160.5071 -2160.5071 -0.034959651 -0.042956879 -0.090460251 0.028538175 -2160.5071 0 Loop time of 2.28564 on 1 procs for 659 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 = -2160.33483432 -2160.50711966 -2160.50711966 Force two-norm initial, final = 25.5178 0.000393818 Force max component initial, final = 25.0833 0.000340003 Final line search alpha, max atom move = 1 0.000340003 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 51.89 Neigh | 0.77664 | 0.77664 | 0.77664 | 0.0 | 33.98 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 5.71 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.03 Other | | 0.1917 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 464 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108272 -2159.1975 -2159.1975 1858.7108 -234.50286 3.8163131 5806.819 -2159.1975 0 108300 -2159.3126 -2159.3126 705.20969 258.36672 896.86486 960.39748 -2159.3126 0 108400 -2159.3277 -2159.3277 -102.11052 -134.06632 -136.7622 -35.503036 -2159.3277 0 108500 -2159.3283 -2159.3283 -1.4925732 -2.4537904 -2.9883054 0.96437607 -2159.3283 0 108600 -2159.3284 -2159.3284 -10.096922 -16.880456 3.1210078 -16.531319 -2159.3284 0 108700 -2159.3284 -2159.3284 1.7190568 0.73100894 2.942911 1.4832503 -2159.3284 0 108800 -2159.3284 -2159.3284 0.078294266 -0.17284418 0.73074384 -0.32301685 -2159.3284 0 108900 -2159.3284 -2159.3284 -0.0010252952 -0.032949928 -0.019936119 0.049810162 -2159.3284 0 109000 -2159.3284 -2159.3284 -0.072534076 -0.060423472 -0.029517434 -0.12766132 -2159.3284 0 109100 -2159.3284 -2159.3284 -0.0053464838 -0.024536789 0.00010278381 0.0083945536 -2159.3284 0 109176 -2159.3284 -2159.3284 -0.0010420677 0.00018502877 -0.0010904049 -0.0022208269 -2159.3284 0 Loop time of 2.81523 on 1 procs for 904 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 = -2159.19745676 -2159.32840718 -2159.32840718 Force two-norm initial, final = 22.2071 9.45982e-06 Force max component initial, final = 21.8268 8.34764e-06 Final line search alpha, max atom move = 1 8.34764e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8819 | 1.8819 | 1.8819 | 0.0 | 66.85 Neigh | 0.51121 | 0.51121 | 0.51121 | 0.0 | 18.16 Comm | 0.16568 | 0.16568 | 0.16568 | 0.0 | 5.89 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.255 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 391 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109176 -2158.245 -2158.245 1540.5758 -287.77622 7.4799974 4902.0237 -2158.245 0 109200 -2158.3277 -2158.3277 11.53394 -3.5923235 -4.0347716 42.228916 -2158.3277 0 109300 -2158.3389 -2158.3389 -4.9142132 -7.9140061 -8.2747828 1.4461492 -2158.3389 0 109400 -2158.3395 -2158.3395 -22.569365 -51.496475 -23.970258 7.7586383 -2158.3395 0 109500 -2158.3395 -2158.3395 0.42311942 0.45316906 0.88760876 -0.071419574 -2158.3395 0 109600 -2158.3395 -2158.3395 0.80219578 4.5490626 -3.4236346 1.2811593 -2158.3395 0 109700 -2158.3395 -2158.3395 0.26982623 0.350303 0.19372901 0.26544668 -2158.3395 0 109800 -2158.3395 -2158.3395 0.37964787 0.57580381 0.24984934 0.31329047 -2158.3395 0 109900 -2158.3395 -2158.3395 -0.010344299 -0.032185574 -0.0010392485 0.0021919255 -2158.3395 0 110000 -2158.3395 -2158.3395 -0.022380966 -0.098810531 0.043407038 -0.011739404 -2158.3395 0 110084 -2158.3395 -2158.3395 -0.025684419 -0.014919994 -0.04266929 -0.019463972 -2158.3395 0 Loop time of 2.9829 on 1 procs for 908 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 = -2158.24495914 -2158.3395183 -2158.3395183 Force two-norm initial, final = 18.767 0.000269095 Force max component initial, final = 18.435 0.000160527 Final line search alpha, max atom move = 1 0.000160527 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 62.71 Neigh | 0.68334 | 0.68334 | 0.68334 | 0.0 | 22.91 Comm | 0.1804 | 0.1804 | 0.1804 | 0.0 | 6.05 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.2475 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 372 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110084 -2157.4672 -2157.4672 1248.881 -295.74612 19.141954 4023.2472 -2157.4672 0 110100 -2157.5203 -2157.5203 -236.25027 -998.85539 -1113.5021 1403.6067 -2157.5203 0 110200 -2157.531 -2157.531 36.495481 -11.506552 198.23955 -77.246561 -2157.531 0 110300 -2157.5317 -2157.5317 2.8117673 17.49584 1.6544889 -10.715027 -2157.5317 0 110400 -2157.5317 -2157.5317 -6.1088682 -11.466019 -17.352273 10.491687 -2157.5317 0 110500 -2157.5317 -2157.5317 -0.6892797 -3.5405968 1.3013088 0.17144888 -2157.5317 0 110600 -2157.5317 -2157.5317 -0.43459812 -0.25647188 0.013113051 -1.0604355 -2157.5317 0 110700 -2157.5317 -2157.5317 1.2320204 1.964559 0.91125868 0.82024343 -2157.5317 0 110800 -2157.5317 -2157.5317 0.0059798029 -0.24042511 0.0011948317 0.25716969 -2157.5317 0 110900 -2157.5317 -2157.5317 -0.21149616 -0.30736674 -0.18525414 -0.14186759 -2157.5317 0 111000 -2157.5317 -2157.5317 -0.041667345 -0.057402823 0.033988999 -0.10158821 -2157.5317 0 111084 -2157.5317 -2157.5317 -0.031637526 0.0022717475 -0.053635652 -0.043548673 -2157.5317 0 Loop time of 2.13631 on 1 procs for 1000 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 = -2157.46716419 -2157.53167642 -2157.53167642 Force two-norm initial, final = 15.4194 0.000389534 Force max component initial, final = 15.1367 0.000201858 Final line search alpha, max atom move = 1 0.000201858 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 64.65 Neigh | 0.49409 | 0.49409 | 0.49409 | 0.0 | 23.13 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 5.01 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.1529 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 406 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111084 -2156.8547 -2156.8547 981.53453 -257.04168 25.282067 3176.3632 -2156.8547 0 111100 -2156.8881 -2156.8881 -379.66119 -991.44769 -1058.6158 911.07993 -2156.8881 0 111200 -2156.8951 -2156.8951 -4.9514181 -4.1977659 -1.4376475 -9.218841 -2156.8951 0 111300 -2156.8955 -2156.8955 -2.1080344 -11.12857 -3.2233828 8.02785 -2156.8955 0 111400 -2156.8955 -2156.8955 -0.47813672 -0.21711048 -0.62537574 -0.59192396 -2156.8955 0 111500 -2156.8955 -2156.8955 -0.3950203 -1.0956413 0.68026042 -0.76968003 -2156.8955 0 111596 -2156.8955 -2156.8955 0.022851181 0.046826683 0.074455888 -0.052729027 -2156.8955 0 Loop time of 1.33704 on 1 procs for 512 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 = -2156.85471485 -2156.89547194 -2156.89547194 Force two-norm initial, final = 12.1818 0.000465326 Force max component initial, final = 11.9547 0.000280299 Final line search alpha, max atom move = 1 0.000280299 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78658 | 0.78658 | 0.78658 | 0.0 | 58.83 Neigh | 0.37392 | 0.37392 | 0.37392 | 0.0 | 27.97 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 5.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.04 Other | | 0.1016 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 336 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111596 -2156.3987 -2156.3987 720.10918 -212.80435 27.313527 2345.8184 -2156.3987 0 111600 -2156.4014 -2156.4014 -1071.752 -1694.6762 -1801.0016 280.42189 -2156.4014 0 111700 -2156.4214 -2156.4214 -139.37326 -56.812818 -127.44131 -233.86566 -2156.4214 0 111800 -2156.4216 -2156.4216 -0.6515954 -0.23636954 -2.3995665 0.6811498 -2156.4216 0 111900 -2156.4216 -2156.4216 0.18220472 0.72715825 0.094092687 -0.27463677 -2156.4216 0 112000 -2156.4216 -2156.4216 -0.60730926 0.45505427 -1.1678261 -1.1091559 -2156.4216 0 112100 -2156.4216 -2156.4216 0.51750501 0.68670439 0.80795132 0.05785931 -2156.4216 0 112200 -2156.4216 -2156.4216 0.17730187 -0.012714017 0.31519549 0.22942413 -2156.4216 0 112300 -2156.4216 -2156.4216 -0.56438146 -0.2087686 -0.91402663 -0.57034915 -2156.4216 0 112400 -2156.4216 -2156.4216 -0.33294693 0.28843385 -0.86562437 -0.42165028 -2156.4216 0 112500 -2156.4216 -2156.4216 -0.0070515325 0.16561453 0.17389824 -0.36066737 -2156.4216 0 112600 -2156.4216 -2156.4216 0.10942499 0.14292909 0.22082962 -0.035483722 -2156.4216 0 112700 -2156.4216 -2156.4216 -0.084441309 0.16502458 -0.2900493 -0.12829921 -2156.4216 0 112757 -2156.4216 -2156.4216 -0.0085116509 0.058500648 -0.02617706 -0.057858541 -2156.4216 0 Loop time of 2.75836 on 1 procs for 1161 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 = -2156.39871539 -2156.42157232 -2156.42157232 Force two-norm initial, final = 9.00656 0.000325708 Force max component initial, final = 8.83142 0.000220293 Final line search alpha, max atom move = 1 0.000220293 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8542 | 1.8542 | 1.8542 | 0.0 | 67.22 Neigh | 0.53767 | 0.53767 | 0.53767 | 0.0 | 19.49 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 5.60 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.04 Other | | 0.2104 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 297 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112757 -2156.0932 -2156.0932 462.24302 -150.58951 -15.746032 1553.0646 -2156.0932 0 112800 -2156.1026 -2156.1026 19.274614 -6.24626 38.289226 25.780878 -2156.1026 0 112900 -2156.1034 -2156.1034 0.77397336 22.805086 -23.513345 3.0301795 -2156.1034 0 113000 -2156.1034 -2156.1034 0.31319509 0.66933368 0.26087615 0.0093754541 -2156.1034 0 113100 -2156.1034 -2156.1034 -0.56697241 -1.7692267 -0.61562975 0.68393921 -2156.1034 0 113193 -2156.1034 -2156.1034 0.013129396 0.15270356 -0.013635034 -0.09968034 -2156.1034 0 Loop time of 1.90441 on 1 procs for 436 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 = -2156.09315177 -2156.10338771 -2156.10338771 Force two-norm initial, final = 5.9678 0.00079142 Force max component initial, final = 5.8482 0.000575109 Final line search alpha, max atom move = 1 0.000575109 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 53.38 Neigh | 0.64792 | 0.64792 | 0.64792 | 0.0 | 34.02 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 5.39 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.03 Other | | 0.1367 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 323 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113193 -2155.9338 -2155.9338 234.04949 -93.490867 -2.709509 798.34884 -2155.9338 0 113200 -2155.9357 -2155.9357 6.518678 -28.665742 -31.359694 79.58147 -2155.9357 0 113300 -2155.9365 -2155.9365 0.341678 0.21305675 0.048086832 0.7638904 -2155.9365 0 113400 -2155.9366 -2155.9366 -2.4308194 -3.1287925 2.0018595 -6.1655252 -2155.9366 0 113500 -2155.9366 -2155.9366 3.8578021 7.2973853 0.04377208 4.232249 -2155.9366 0 113600 -2155.9366 -2155.9366 -0.23288439 -0.55188733 0.23015968 -0.37692552 -2155.9366 0 113700 -2155.9366 -2155.9366 0.082452749 0.0483426 -0.011359221 0.21037487 -2155.9366 0 113800 -2155.9366 -2155.9366 0.038896658 0.36682674 -0.21295216 -0.037184608 -2155.9366 0 113900 -2155.9366 -2155.9366 -0.025339678 -0.20959725 0.090720289 0.042857928 -2155.9366 0 113961 -2155.9366 -2155.9366 0.007022683 0.00096864861 0.049919427 -0.029820026 -2155.9366 0 Loop time of 1.49658 on 1 procs for 768 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 = -2155.93379522 -2155.93660122 -2155.93660122 Force two-norm initial, final = 3.07541 0.00023842 Force max component initial, final = 3.00669 0.000188016 Final line search alpha, max atom move = 1 0.000188016 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 71.83 Neigh | 0.22577 | 0.22577 | 0.22577 | 0.0 | 15.09 Comm | 0.053845 | 0.053845 | 0.053845 | 0.0 | 3.60 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.016807 | 0.016807 | 0.016807 | 0.0 | 1.12 Other | | 0.125 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 224 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113961 -2155.9179 -2155.9179 47.28632 31.759527 2.4656467 107.63379 -2155.9179 0 114000 -2155.9179 -2155.9179 -3.196523 -5.6063141 7.1235896 -11.106845 -2155.9179 0 114100 -2155.918 -2155.918 1.0964672 3.8753826 3.2650303 -3.8510114 -2155.918 0 114200 -2155.918 -2155.918 -0.18484181 -0.19755022 -0.16284716 -0.19412806 -2155.918 0 114300 -2155.918 -2155.918 0.056751365 0.300536 -0.011040992 -0.11924091 -2155.918 0 114400 -2155.918 -2155.918 -7.9176214e-05 -0.0012828966 0.000400585 0.00064478294 -2155.918 0 114461 -2155.918 -2155.918 -0.00022400403 0.00089095478 -0.0014157012 -0.00014726568 -2155.918 0 Loop time of 1.48552 on 1 procs for 500 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 = -2155.91790687 -2155.91795193 -2155.91795193 Force two-norm initial, final = 0.427703 6.37927e-06 Force max component initial, final = 0.405394 5.3322e-06 Final line search alpha, max atom move = 1 5.3322e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 74.77 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 13.37 Comm | 0.054299 | 0.054299 | 0.054299 | 0.0 | 3.66 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.04 Other | | 0.1213 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114461 -2156.0438 -2156.0438 -174.52553 67.093183 3.6765613 -594.34633 -2156.0438 0 114500 -2156.0453 -2156.0453 -24.045563 -2.2557948 -42.664256 -27.216638 -2156.0453 0 114600 -2156.0454 -2156.0454 3.80783 2.2941471 4.4491236 4.6802193 -2156.0454 0 114700 -2156.0454 -2156.0454 -0.22281219 -0.1191758 -0.44400527 -0.10525549 -2156.0454 0 114800 -2156.0454 -2156.0454 0.044342817 0.050797134 -1.5900143 1.6722456 -2156.0454 0 114900 -2156.0454 -2156.0454 -0.023984393 -0.013808684 -0.068082107 0.0099376104 -2156.0454 0 115000 -2156.0454 -2156.0454 -0.034836434 0.020664798 -0.10734135 -0.017832754 -2156.0454 0 115100 -2156.0454 -2156.0454 -0.010263584 -0.035092638 -0.053948483 0.058250369 -2156.0454 0 115200 -2156.0454 -2156.0454 0.00070559655 0.0011419869 0.0014428359 -0.00046803313 -2156.0454 0 115255 -2156.0454 -2156.0454 -0.00011001464 -0.00062441929 -0.0017797619 0.0020741372 -2156.0454 0 Loop time of 1.60092 on 1 procs for 794 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 = -2156.04377139 -2156.04540713 -2156.04540713 Force two-norm initial, final = 2.28872 1.05738e-05 Force max component initial, final = 2.23859 7.81216e-06 Final line search alpha, max atom move = 1 7.81216e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 74.53 Neigh | 0.1933 | 0.1933 | 0.1933 | 0.0 | 12.07 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 4.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.1415 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 208 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115255 -2156.3148 -2156.3148 -402.66421 110.55003 -15.538969 -1303.0037 -2156.3148 0 115300 -2156.3219 -2156.3219 -34.647496 -58.071081 -16.299891 -29.571515 -2156.3219 0 115400 -2156.3225 -2156.3225 -1.4528039 14.290336 -21.295558 2.6468099 -2156.3225 0 115500 -2156.3225 -2156.3225 2.19466 7.6000898 3.3557939 -4.3719038 -2156.3225 0 115600 -2156.3225 -2156.3225 -0.22344636 -0.24941471 -0.44853788 0.027613511 -2156.3225 0 115700 -2156.3225 -2156.3225 -1.0312691 -0.50701463 -1.6620511 -0.92474152 -2156.3225 0 115800 -2156.3225 -2156.3225 -0.04307711 -0.34259313 0.33172437 -0.11836256 -2156.3225 0 115900 -2156.3225 -2156.3225 0.0012458715 0.002048905 -0.0011889384 0.002877648 -2156.3225 0 116000 -2156.3225 -2156.3225 6.8832083e-06 6.7395916e-06 6.937363e-06 6.9726703e-06 -2156.3225 0 116100 -2156.3225 -2156.3225 1.6804117e-07 1.6449378e-07 1.697727e-08 3.2265246e-07 -2156.3225 0 116134 -2156.3225 -2156.3225 5.9408424e-09 -6.5070308e-09 -6.3910064e-09 3.0720564e-08 -2156.3225 0 Loop time of 2.36838 on 1 procs for 879 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 = -2156.3148235 -2156.32247514 -2156.32247514 Force two-norm initial, final = 5.0005 1.95896e-10 Force max component initial, final = 4.90743 1.15701e-10 Final line search alpha, max atom move = 1 1.15701e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6487 | 1.6487 | 1.6487 | 0.0 | 69.61 Neigh | 0.41783 | 0.41783 | 0.41783 | 0.0 | 17.64 Comm | 0.065044 | 0.065044 | 0.065044 | 0.0 | 2.75 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.2356 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 318 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116134 -2156.7357 -2156.7357 -606.09064 163.91651 -9.0250035 -1973.1634 -2156.7357 0 116200 -2156.7528 -2156.7528 10.338287 -9.7966742 25.325216 15.48632 -2156.7528 0 116300 -2156.7537 -2156.7537 -7.3804331 -13.99167 -5.7911517 -2.3584779 -2156.7537 0 116400 -2156.7537 -2156.7537 -8.6492857 -10.500344 -6.00708 -9.4404329 -2156.7537 0 116500 -2156.7537 -2156.7537 -0.029463444 0.1586582 0.97748008 -1.2245286 -2156.7537 0 116600 -2156.7537 -2156.7537 -0.82672801 -0.49145663 -0.86435616 -1.1243712 -2156.7537 0 116700 -2156.7537 -2156.7537 0.14859965 0.56282732 0.51719392 -0.63422229 -2156.7537 0 116800 -2156.7537 -2156.7537 -0.052231074 0.03664867 -0.12954508 -0.063796808 -2156.7537 0 116900 -2156.7537 -2156.7537 -0.0046719782 -0.0063032218 -0.0051590378 -0.0025536751 -2156.7537 0 116916 -2156.7537 -2156.7537 -0.008147565 -0.0082550875 -0.0071363571 -0.0090512505 -2156.7537 0 Loop time of 2.85182 on 1 procs for 782 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 = -2156.73574527 -2156.75372649 -2156.75372649 Force two-norm initial, final = 7.57154 6.9353e-05 Force max component initial, final = 7.43043 3.40845e-05 Final line search alpha, max atom move = 1 3.40845e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8299 | 1.8299 | 1.8299 | 0.0 | 64.17 Neigh | 0.65007 | 0.65007 | 0.65007 | 0.0 | 22.79 Comm | 0.096186 | 0.096186 | 0.096186 | 0.0 | 3.37 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.03 Other | | 0.2745 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 307 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116916 -2157.3123 -2157.3123 -846.70317 192.29895 -56.873924 -2675.5345 -2157.3123 0 117000 -2157.3447 -2157.3447 8.2157917 19.471577 16.61718 -11.441382 -2157.3447 0 117100 -2157.3455 -2157.3455 -4.1125903 -10.847506 0.76193416 -2.2521987 -2157.3455 0 117200 -2157.3455 -2157.3455 0.032455021 -0.059348619 -0.084298664 0.24101235 -2157.3455 0 117300 -2157.3455 -2157.3455 -0.2981486 0.052507262 -0.77683586 -0.17011719 -2157.3455 0 117400 -2157.3455 -2157.3455 -0.1510279 -0.062329329 -0.11597972 -0.27477465 -2157.3455 0 117500 -2157.3455 -2157.3455 -0.19899219 -0.225264 -0.21307767 -0.1586349 -2157.3455 0 117600 -2157.3455 -2157.3455 -0.045608209 -0.27006118 0.3575473 -0.22431075 -2157.3455 0 117698 -2157.3455 -2157.3455 -0.087987174 -0.2754519 0.065466048 -0.053975664 -2157.3455 0 Loop time of 2.74833 on 1 procs for 782 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 = -2157.31226829 -2157.34550042 -2157.34550042 Force two-norm initial, final = 10.2562 0.00111609 Force max component initial, final = 10.0734 0.00103676 Final line search alpha, max atom move = 1 0.00103676 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 64.26 Neigh | 0.60043 | 0.60043 | 0.60043 | 0.0 | 21.85 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 4.39 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.03 Other | | 0.2602 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117698 -2158.0534 -2158.0534 -1033.3664 238.55718 -11.58914 -3327.0672 -2158.0534 0 117700 -2158.0561 -2158.0561 -300.19409 -375.87227 -385.60732 -139.10268 -2158.0561 0 117800 -2158.1052 -2158.1052 21.792703 -78.346824 16.090598 127.63434 -2158.1052 0 117900 -2158.1061 -2158.1061 -4.9660289 0.81911245 -4.2677519 -11.449447 -2158.1061 0 118000 -2158.1061 -2158.1061 3.5959183 -1.2902509 -5.2452443 17.32325 -2158.1061 0 118100 -2158.1061 -2158.1061 -0.05380201 -0.12727276 0.049637606 -0.083770878 -2158.1061 0 118200 -2158.1061 -2158.1061 -0.576511 -0.71672129 -0.57839462 -0.4344171 -2158.1061 0 118300 -2158.1061 -2158.1061 0.7754558 0.78624503 0.72756182 0.81256054 -2158.1061 0 118400 -2158.1061 -2158.1061 -0.043703557 -0.045589022 -0.045754266 -0.039767384 -2158.1061 0 118454 -2158.1061 -2158.1061 0.011219561 -0.021647806 0.015894166 0.039412324 -2158.1061 0 Loop time of 1.90621 on 1 procs for 756 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 = -2158.05340833 -2158.10610899 -2158.10610899 Force two-norm initial, final = 12.7512 0.000241972 Force max component initial, final = 12.5229 0.000148345 Final line search alpha, max atom move = 1 0.000148345 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 57.04 Neigh | 0.58152 | 0.58152 | 0.58152 | 0.0 | 30.51 Comm | 0.070781 | 0.070781 | 0.070781 | 0.0 | 3.71 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.1654 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 338 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118454 -2158.9677 -2158.9677 -1253.8973 234.82585 -9.3005211 -3987.2171 -2158.9677 0 118500 -2159.0385 -2159.0385 -244.04844 -289.32392 -164.53647 -278.28492 -2159.0385 0 118600 -2159.0446 -2159.0446 -10.126124 -10.976493 -0.69045269 -18.711426 -2159.0446 0 118700 -2159.045 -2159.045 0.50552397 0.81336696 1.9922691 -1.2890642 -2159.045 0 118800 -2159.045 -2159.045 -0.27751246 0.17341737 -0.66259769 -0.34335705 -2159.045 0 118900 -2159.045 -2159.045 0.11799933 0.072148442 0.27170207 0.010147488 -2159.045 0 119000 -2159.045 -2159.045 -0.0014232608 -0.0071621983 0.00041225217 0.0024801636 -2159.045 0 119100 -2159.045 -2159.045 -0.00016362911 -0.00036857671 -1.8156637e-05 -0.00010415399 -2159.045 0 119200 -2159.045 -2159.045 9.0331588e-06 1.5353717e-05 2.9673464e-05 -1.7927704e-05 -2159.045 0 119300 -2159.045 -2159.045 -4.301033e-08 1.1793387e-07 -4.4467476e-08 -2.0249738e-07 -2159.045 0 119322 -2159.045 -2159.045 2.7265324e-07 2.4544775e-07 2.1108463e-07 3.6142733e-07 -2159.045 0 Loop time of 2.51419 on 1 procs for 868 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.96771279 -2159.04499191 -2159.04499191 Force two-norm initial, final = 15.2669 1.84022e-09 Force max component initial, final = 15.0026 1.35993e-09 Final line search alpha, max atom move = 1 1.35993e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.705 | 1.705 | 1.705 | 0.0 | 67.81 Neigh | 0.56334 | 0.56334 | 0.56334 | 0.0 | 22.41 Comm | 0.09572 | 0.09572 | 0.09572 | 0.0 | 3.81 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.04 Other | | 0.1489 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 390 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119322 -2160.0653 -2160.0653 -1465.8722 223.38352 -3.0903952 -4617.9097 -2160.0653 0 119400 -2160.1697 -2160.1697 191.74496 640.85413 303.94191 -369.56117 -2160.1697 0 119500 -2160.1712 -2160.1712 -25.59133 -2.6461649 -29.050619 -45.077205 -2160.1712 0 119600 -2160.1716 -2160.1716 -7.4271129 -4.234635 -8.4457562 -9.6009475 -2160.1716 0 119700 -2160.1716 -2160.1716 0.18391886 -0.28958109 0.13658191 0.70475575 -2160.1716 0 119800 -2160.1716 -2160.1716 -1.8938399 -3.4003722 -1.3394817 -0.94166571 -2160.1716 0 119900 -2160.1716 -2160.1716 0.018343446 -0.21594423 0.053440403 0.21753416 -2160.1716 0 120000 -2160.1716 -2160.1716 0.0024765482 0.0022932849 0.004833839 0.0003025207 -2160.1716 0 120100 -2160.1716 -2160.1716 -0.0046127557 -0.0022340509 -0.0072750699 -0.0043291461 -2160.1716 0 120200 -2160.1716 -2160.1716 2.7714099e-06 -6.3860129e-06 2.5428069e-06 1.2157436e-05 -2160.1716 0 120300 -2160.1716 -2160.1716 7.6173088e-06 2.7425694e-06 8.3373345e-06 1.1772023e-05 -2160.1716 0 120400 -2160.1716 -2160.1716 -1.0243108e-07 -6.1412337e-08 -1.488165e-07 -9.7064402e-08 -2160.1716 0 120476 -2160.1716 -2160.1716 3.3649606e-07 6.2243557e-07 2.3152441e-07 1.5552821e-07 -2160.1716 0 Loop time of 3.92767 on 1 procs for 1154 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 = -2160.06533659 -2160.17157579 -2160.17157579 Force two-norm initial, final = 17.6711 2.57266e-09 Force max component initial, final = 17.3685 2.3398e-09 Final line search alpha, max atom move = 1 2.3398e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6965 | 2.6965 | 2.6965 | 0.0 | 68.65 Neigh | 0.75115 | 0.75115 | 0.75115 | 0.0 | 19.12 Comm | 0.2085 | 0.2085 | 0.2085 | 0.0 | 5.31 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.03 Other | | 0.2699 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 398 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120476 -2161.3525 -2161.3525 -1687.5358 155.05706 5.8806262 -5223.5452 -2161.3525 0 120500 -2161.475 -2161.475 139.53724 296.0055 368.98761 -246.38139 -2161.475 0 120600 -2161.4916 -2161.4916 3.4497842 -4.4963364 -12.982748 27.828437 -2161.4916 0 120700 -2161.4919 -2161.4919 -9.5560002 4.0991963 -7.5605657 -25.206631 -2161.4919 0 120800 -2161.492 -2161.492 1.7357288 -2.2703334 2.755093 4.7224268 -2161.492 0 120900 -2161.492 -2161.492 -5.9417223 -9.3238098 -5.8409082 -2.6604488 -2161.492 0 121000 -2161.492 -2161.492 0.0041544745 0.14505637 -0.074088593 -0.058504354 -2161.492 0 121100 -2161.492 -2161.492 0.0012318226 0.0016692581 0.00022813661 0.0017980731 -2161.492 0 121200 -2161.492 -2161.492 -0.00024398562 -0.00020285783 -0.00027255035 -0.00025654868 -2161.492 0 121300 -2161.492 -2161.492 1.2294405e-06 2.9385999e-06 1.1858109e-07 6.3114044e-07 -2161.492 0 121400 -2161.492 -2161.492 -1.7033911e-08 -1.9190778e-08 -2.4173409e-08 -7.737545e-09 -2161.492 0 121417 -2161.492 -2161.492 9.4352157e-08 3.2941027e-08 7.9876339e-08 1.702391e-07 -2161.492 0 Loop time of 2.85059 on 1 procs for 941 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 = -2161.35254749 -2161.49198163 -2161.49198163 Force two-norm initial, final = 19.9721 7.19347e-10 Force max component initial, final = 19.637 6.39994e-10 Final line search alpha, max atom move = 1 6.39994e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 69.20 Neigh | 0.54838 | 0.54838 | 0.54838 | 0.0 | 19.24 Comm | 0.084809 | 0.084809 | 0.084809 | 0.0 | 2.98 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.04 Other | | 0.2434 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 378 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121417 -2162.8306 -2162.8306 -1896.8664 43.960369 30.295109 -5764.8547 -2162.8306 0 121500 -2162.9999 -2162.9999 1.4340692 -65.712349 71.056608 -1.0420516 -2162.9999 0 121600 -2163.0039 -2163.0039 5.7683741 5.9643097 7.2559724 4.08484 -2163.0039 0 121700 -2163.0039 -2163.0039 0.5727893 5.6055866 -0.16512983 -3.7220889 -2163.0039 0 121800 -2163.004 -2163.004 -1.4130991 1.7995959 -6.5911846 0.55229132 -2163.004 0 121900 -2163.004 -2163.004 4.4889595 5.3796345 3.5505593 4.5366845 -2163.004 0 122000 -2163.004 -2163.004 -0.063339576 -0.34758129 0.2720447 -0.11448214 -2163.004 0 122100 -2163.004 -2163.004 0.00065674621 -0.0041488529 0.0022611361 0.0038579554 -2163.004 0 122200 -2163.004 -2163.004 1.8087641e-06 9.6347875e-06 1.7211e-06 -5.9295953e-06 -2163.004 0 122300 -2163.004 -2163.004 3.2453102e-07 -5.4793376e-06 4.1248234e-06 2.3281072e-06 -2163.004 0 122393 -2163.004 -2163.004 3.1537547e-08 3.4981696e-08 2.0240855e-08 3.939009e-08 -2163.004 0 Loop time of 1.86558 on 1 procs for 976 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 = -2162.83062312 -2163.00396089 -2163.00396089 Force two-norm initial, final = 22.0306 2.7417e-10 Force max component initial, final = 21.6602 1.48004e-10 Final line search alpha, max atom move = 1 1.48004e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 63.53 Neigh | 0.42461 | 0.42461 | 0.42461 | 0.0 | 22.76 Comm | 0.084269 | 0.084269 | 0.084269 | 0.0 | 4.52 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.05 Other | | 0.1703 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 439 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122393 -2164.4812 -2164.4812 -2054.6546 -93.021068 95.227992 -6166.1708 -2164.4812 0 122400 -2164.6161 -2164.6161 -211.75687 -224.55626 -230.92741 -179.78694 -2164.6161 0 122500 -2164.679 -2164.679 -285.26414 54.884139 -682.54341 -228.13315 -2164.679 0 122600 -2164.6847 -2164.6847 -23.717793 34.862924 -55.229793 -50.786511 -2164.6847 0 122700 -2164.6848 -2164.6848 -8.206356 -13.713953 9.1195112 -20.024626 -2164.6848 0 122800 -2164.6848 -2164.6848 0.60857866 1.4028221 0.48856754 -0.065653638 -2164.6848 0 122900 -2164.6848 -2164.6848 -0.2006448 -0.25880227 -0.48979874 0.14666661 -2164.6848 0 123000 -2164.6848 -2164.6848 -0.078862395 -0.047798393 -0.10029346 -0.088495328 -2164.6848 0 123100 -2164.6848 -2164.6848 0.035359359 -0.12035194 -0.050993656 0.27742367 -2164.6848 0 123200 -2164.6848 -2164.6848 0.059518909 -0.0013795969 0.18280907 -0.0028727499 -2164.6848 0 123209 -2164.6848 -2164.6848 -0.06207852 -0.094802171 -0.019230209 -0.072203179 -2164.6848 0 Loop time of 1.82981 on 1 procs for 816 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 = -2164.48124214 -2164.6848407 -2164.6848407 Force two-norm initial, final = 23.5677 0.000563411 Force max component initial, final = 23.1544 0.000355728 Final line search alpha, max atom move = 1 0.000355728 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 61.47 Neigh | 0.51339 | 0.51339 | 0.51339 | 0.0 | 28.06 Comm | 0.069124 | 0.069124 | 0.069124 | 0.0 | 3.78 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1215 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 475 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123209 -2166.2588 -2166.2588 -2158.8668 -305.7835 190.08184 -6360.8987 -2166.2588 0 123300 -2166.4781 -2166.4781 10.18026 4.8064669 -36.999742 62.734055 -2166.4781 0 123400 -2166.4808 -2166.4808 146.70966 445.30103 -6.6500301 1.4779938 -2166.4808 0 123500 -2166.4813 -2166.4813 -18.775492 -22.573624 -8.0586771 -25.694175 -2166.4813 0 123600 -2166.4814 -2166.4814 -0.31339009 -0.17562581 -0.23578697 -0.52875751 -2166.4814 0 123700 -2166.4814 -2166.4814 -0.28174164 -0.49321867 -0.036728359 -0.31527789 -2166.4814 0 123800 -2166.4814 -2166.4814 -0.25952779 0.04555282 -0.39193928 -0.4321969 -2166.4814 0 123900 -2166.4814 -2166.4814 0.17473556 0.38650985 0.044150804 0.093546027 -2166.4814 0 124000 -2166.4814 -2166.4814 -0.073987461 -0.1033206 -0.068717362 -0.049924424 -2166.4814 0 124100 -2166.4814 -2166.4814 0.0074915321 -0.00020373846 0.0090887095 0.013589625 -2166.4814 0 124200 -2166.4814 -2166.4814 0.055488139 0.0027582009 0.073963662 0.089742555 -2166.4814 0 124246 -2166.4814 -2166.4814 0.01638957 0.006026006 0.034024556 0.0091181485 -2166.4814 0 Loop time of 3.10772 on 1 procs for 1037 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 = -2166.25883217 -2166.48138965 -2166.48138965 Force two-norm initial, final = 24.3433 0.000137806 Force max component initial, final = 23.8707 0.00012761 Final line search alpha, max atom move = 1 0.00012761 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.098 | 2.098 | 2.098 | 0.0 | 67.51 Neigh | 0.60156 | 0.60156 | 0.60156 | 0.0 | 19.36 Comm | 0.097281 | 0.097281 | 0.097281 | 0.0 | 3.13 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.04 Other | | 0.3095 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 436 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124246 -2168.0723 -2168.0723 -2152.9585 -580.94655 340.89025 -6218.8193 -2168.0723 0 124300 -2168.2785 -2168.2785 -996.40873 -1035.9532 -591.73663 -1361.5363 -2168.2785 0 124400 -2168.288 -2168.288 57.259456 63.741791 99.39775 8.6388268 -2168.288 0 124500 -2168.2881 -2168.2881 -4.6766865 3.4003466 0.45936157 -17.889768 -2168.2881 0 124600 -2168.2881 -2168.2881 16.042861 11.575704 27.179924 9.3729534 -2168.2881 0 124700 -2168.2881 -2168.2881 1.906629 0.62927407 1.1960896 3.8945232 -2168.2881 0 124800 -2168.2881 -2168.2881 1.2399116 0.45675002 1.6091288 1.653856 -2168.2881 0 124844 -2168.2881 -2168.2881 0.0011812223 0.042172017 -0.085001955 0.046373605 -2168.2881 0 Loop time of 1.35427 on 1 procs for 598 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 = -2168.07228882 -2168.28814065 -2168.28814065 Force two-norm initial, final = 23.8971 0.000486106 Force max component initial, final = 23.3227 0.000318597 Final line search alpha, max atom move = 1 0.000318597 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76495 | 0.76495 | 0.76495 | 0.0 | 56.48 Neigh | 0.4158 | 0.4158 | 0.4158 | 0.0 | 30.70 Comm | 0.055761 | 0.055761 | 0.055761 | 0.0 | 4.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.117 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 455 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124844 -2169.7623 -2169.7623 -2014.2643 -919.47012 543.27243 -5666.5951 -2169.7623 0 124900 -2169.9342 -2169.9342 -37.556869 66.059429 -67.213692 -111.51634 -2169.9342 0 125000 -2169.9397 -2169.9397 -14.145537 -11.87593 -5.8932987 -24.667383 -2169.9397 0 125100 -2169.9398 -2169.9398 1.8504932 6.5470581 2.560848 -3.5564266 -2169.9398 0 125200 -2169.9398 -2169.9398 -0.070907302 1.7724548 -0.81984061 -1.1653361 -2169.9398 0 125300 -2169.9398 -2169.9398 4.1384702 4.6064627 3.2451342 4.5638138 -2169.9398 0 125400 -2169.9398 -2169.9398 0.0012869316 0.25364669 -0.12068627 -0.12909963 -2169.9398 0 125500 -2169.9398 -2169.9398 -0.21224966 -0.28717528 0.38269989 -0.7322736 -2169.9398 0 125600 -2169.9398 -2169.9398 0.0026806935 0.019101831 -0.030200754 0.019141004 -2169.9398 0 125700 -2169.9398 -2169.9398 -7.4685013e-05 0.0092528756 -0.0026479969 -0.0068289337 -2169.9398 0 125794 -2169.9398 -2169.9398 -0.026385696 -0.032396017 -0.032565172 -0.014195899 -2169.9398 0 Loop time of 2.04966 on 1 procs for 950 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 = -2169.76234798 -2169.93980188 -2169.93980188 Force two-norm initial, final = 22.0103 0.000188342 Force max component initial, final = 21.239 0.000121986 Final line search alpha, max atom move = 1 0.000121986 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 64.29 Neigh | 0.4958 | 0.4958 | 0.4958 | 0.0 | 24.19 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 3.60 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.161 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 426 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125794 -2171.1215 -2171.1215 -1589.7105 -1237.916 853.71308 -4384.9287 -2171.1215 0 125800 -2171.1913 -2171.1913 -1105.1992 -1324.1241 -841.84863 -1149.6249 -2171.1913 0 125900 -2171.2278 -2171.2278 -84.513011 -210.27672 70.726203 -113.98852 -2171.2278 0 126000 -2171.2286 -2171.2286 8.7885915 2.4737036 -13.551349 37.44342 -2171.2286 0 126100 -2171.2286 -2171.2286 -4.6701936 -9.7507575 -0.52442055 -3.7354028 -2171.2286 0 126200 -2171.2286 -2171.2286 -0.32797398 0.81042127 -9.186633 7.3922898 -2171.2286 0 126300 -2171.2286 -2171.2286 -0.46797972 0.13858175 -1.247618 -0.29490294 -2171.2286 0 126400 -2171.2286 -2171.2286 -0.11576372 -0.72525863 0.085635439 0.29233202 -2171.2286 0 126500 -2171.2286 -2171.2286 -0.047455471 -0.043921419 -0.041737047 -0.056707946 -2171.2286 0 126600 -2171.2286 -2171.2286 -0.065842032 0.0081008225 -0.10547075 -0.10015617 -2171.2286 0 126676 -2171.2286 -2171.2286 -0.013947949 0.034954511 -0.069413819 -0.007384538 -2171.2286 0 Loop time of 2.41007 on 1 procs for 882 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 = -2171.1215146 -2171.22863999 -2171.22863999 Force two-norm initial, final = 17.6741 0.000394078 Force max component initial, final = 16.4266 0.000259891 Final line search alpha, max atom move = 1 0.000259891 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4433 | 1.4433 | 1.4433 | 0.0 | 59.88 Neigh | 0.7068 | 0.7068 | 0.7068 | 0.0 | 29.33 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 4.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.04 Other | | 0.1421 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 422 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126676 -2171.9428 -2171.9428 -991.74198 -1554.3727 1178.6421 -2599.4954 -2171.9428 0 126700 -2171.9752 -2171.9752 -445.48201 -1178.5542 -313.60681 155.71495 -2171.9752 0 126800 -2171.9798 -2171.9798 -0.8958153 19.444514 -8.131691 -14.000269 -2171.9798 0 126900 -2171.9799 -2171.9799 4.3121046 5.8584646 -5.6799397 12.757789 -2171.9799 0 127000 -2171.9799 -2171.9799 -0.31834791 -0.10008921 -0.46142599 -0.39352854 -2171.9799 0 127100 -2171.9799 -2171.9799 0.084370149 0.10044189 -0.19096354 0.3436321 -2171.9799 0 127200 -2171.9799 -2171.9799 -0.054927793 -0.13585243 0.05271913 -0.081650082 -2171.9799 0 127300 -2171.9799 -2171.9799 -0.036415769 0.02908678 -0.045559004 -0.092775084 -2171.9799 0 127400 -2171.9799 -2171.9799 -0.028465348 -0.041893346 -0.13336493 0.089862227 -2171.9799 0 127500 -2171.9799 -2171.9799 -0.010309639 0.0025833437 -0.01428368 -0.019228582 -2171.9799 0 127600 -2171.9799 -2171.9799 -0.0064756377 0.0072857142 -0.026178691 -0.00053393651 -2171.9799 0 127613 -2171.9799 -2171.9799 0.040991416 0.026938925 0.095821211 0.00021411306 -2171.9799 0 Loop time of 2.33503 on 1 procs for 937 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 = -2171.94279158 -2171.97992509 -2171.97992509 Force two-norm initial, final = 12.3269 0.000376735 Force max component initial, final = 9.73426 0.000358654 Final line search alpha, max atom move = 1 0.000358654 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 71.66 Neigh | 0.3547 | 0.3547 | 0.3547 | 0.0 | 15.19 Comm | 0.066264 | 0.066264 | 0.066264 | 0.0 | 2.84 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.2396 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 334 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127613 -2172.1351 -2172.1351 -206.02163 -1571.2291 1489.6079 -536.44373 -2172.1351 0 127700 -2172.1381 -2172.1381 -5.6006002 10.464075 -18.763771 -8.5021045 -2172.1381 0 127800 -2172.1381 -2172.1381 -0.26625716 9.7909792 -1.4968153 -9.0929354 -2172.1381 0 127900 -2172.1381 -2172.1381 0.10700589 -0.54500115 0.36414468 0.50187414 -2172.1381 0 128000 -2172.1381 -2172.1381 -0.49132218 -1.3394804 -0.1498131 0.015326975 -2172.1381 0 128100 -2172.1381 -2172.1381 0.067547664 0.25822094 -0.023007857 -0.032570096 -2172.1381 0 128200 -2172.1381 -2172.1381 -0.092602725 -0.053628301 -0.21511458 -0.0090652953 -2172.1381 0 128300 -2172.1381 -2172.1381 0.073951207 -0.030997783 0.06925441 0.18359699 -2172.1381 0 128400 -2172.1381 -2172.1381 0.0099975872 0.0087673456 0.0071966292 0.014028787 -2172.1381 0 128500 -2172.1381 -2172.1381 0.013443858 0.019771635 0.0044304838 0.016129455 -2172.1381 0 128600 -2172.1381 -2172.1381 0.016047113 -0.015496076 0.04413456 0.019502854 -2172.1381 0 128700 -2172.1381 -2172.1381 -0.00046431535 -0.0006288528 9.3226862e-05 -0.00085732012 -2172.1381 0 128770 -2172.1381 -2172.1381 -0.00114962 -0.0045555364 5.9628498e-05 0.0010470479 -2172.1381 0 Loop time of 2.71708 on 1 procs for 1157 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.13512479 -2172.13811126 -2172.13811126 Force two-norm initial, final = 8.36114 1.7535e-05 Force max component initial, final = 5.88242 1.70586e-05 Final line search alpha, max atom move = 1 1.70586e-05 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9583 | 1.9583 | 1.9583 | 0.0 | 72.07 Neigh | 0.35977 | 0.35977 | 0.35977 | 0.0 | 13.24 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 4.40 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.05 Other | | 0.2781 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48457 ave 48457 max 48457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48457 Ave neighs/atom = 417.733 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128770 -2171.7095 -2171.7095 566.06271 107.27885 86.053732 1504.8555 -2171.7095 0 128800 -2171.7198 -2171.7198 -73.522759 -64.889905 -161.62273 5.9443554 -2171.7198 0 128900 -2171.7209 -2171.7209 4.462921 16.897256 21.22776 -24.736253 -2171.7209 0 129000 -2171.721 -2171.721 0.40355195 0.14350942 1.6038749 -0.53672846 -2171.721 0 129100 -2171.721 -2171.721 0.49824099 0.67915121 0.27552209 0.54004967 -2171.721 0 129200 -2171.721 -2171.721 -0.17580066 -0.062767207 0.57957353 -1.0442083 -2171.721 0 129249 -2171.721 -2171.721 -0.074359949 0.11251173 -0.2730709 -0.062520672 -2171.721 0 Loop time of 1.19195 on 1 procs for 479 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 = -2171.70954331 -2171.72100085 -2171.72100085 Force two-norm initial, final = 5.77537 0.00118585 Force max component initial, final = 5.63367 0.00102243 Final line search alpha, max atom move = 1 0.00102243 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67399 | 0.67399 | 0.67399 | 0.0 | 56.55 Neigh | 0.38199 | 0.38199 | 0.38199 | 0.0 | 32.05 Comm | 0.052877 | 0.052877 | 0.052877 | 0.0 | 4.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.04 Other | | 0.08246 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 302 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129249 -2171.2817 -2171.2817 589.37142 -1401.3108 1583.89 1585.535 -2171.2817 0 129300 -2171.2947 -2171.2947 -84.886142 -33.887963 -264.93252 44.162062 -2171.2947 0 129400 -2171.2953 -2171.2953 11.575803 -34.042436 15.629884 53.139963 -2171.2953 0 129500 -2171.2954 -2171.2954 5.4018282 -7.1643592 9.9653787 13.404465 -2171.2954 0 129600 -2171.2954 -2171.2954 -0.26759765 -0.29390705 -0.29270559 -0.21618031 -2171.2954 0 129700 -2171.2954 -2171.2954 0.52256492 0.89075285 -1.400013 2.0769549 -2171.2954 0 129776 -2171.2954 -2171.2954 -0.13147687 0.068610818 -0.31839511 -0.14464632 -2171.2954 0 Loop time of 2.06786 on 1 procs for 527 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 = -2171.28166343 -2171.29540486 -2171.29540486 Force two-norm initial, final = 9.97043 0.00135614 Force max component initial, final = 5.93641 0.001192 Final line search alpha, max atom move = 1 0.001192 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 60.03 Neigh | 0.60945 | 0.60945 | 0.60945 | 0.0 | 29.47 Comm | 0.079408 | 0.079408 | 0.079408 | 0.0 | 3.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.03 Other | | 0.137 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 348 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129776 -2170.5666 -2170.5666 996.24449 -1232.2379 1554.3455 2666.6258 -2170.5666 0 129800 -2170.5969 -2170.5969 -146.08162 -3.5429777 -172.47562 -262.22625 -2170.5969 0 129900 -2170.6006 -2170.6006 -3.7088614 -15.778576 -47.107776 51.759768 -2170.6006 0 130000 -2170.6009 -2170.6009 2.797634 4.0632618 8.8205678 -4.4909275 -2170.6009 0 130100 -2170.6009 -2170.6009 -2.1821495 -1.5723033 2.3863427 -7.360488 -2170.6009 0 130200 -2170.6009 -2170.6009 0.69522872 0.65751356 0.67593798 0.75223463 -2170.6009 0 130300 -2170.6009 -2170.6009 -0.92579178 0.35222357 -0.52435865 -2.6052403 -2170.6009 0 130400 -2170.6009 -2170.6009 0.083345729 -0.047958432 0.27657283 0.021422785 -2170.6009 0 130500 -2170.6009 -2170.6009 0.012095947 0.0021623829 0.023998775 0.010126682 -2170.6009 0 130534 -2170.6009 -2170.6009 -0.039882566 -0.086293506 -0.054748801 0.021394607 -2170.6009 0 Loop time of 1.93875 on 1 procs for 758 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 = -2170.56661461 -2170.6009491 -2170.6009491 Force two-norm initial, final = 12.6055 0.000393419 Force max component initial, final = 9.98539 0.000323272 Final line search alpha, max atom move = 1 0.000323272 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 63.02 Neigh | 0.48752 | 0.48752 | 0.48752 | 0.0 | 25.15 Comm | 0.074575 | 0.074575 | 0.074575 | 0.0 | 3.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.04 Other | | 0.1539 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 399 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130534 -2169.7708 -2169.7708 1136.8292 -1022.4336 1372.9214 3059.9998 -2169.7708 0 130600 -2169.8127 -2169.8127 -118.4681 13.165555 -213.78215 -154.7877 -2169.8127 0 130700 -2169.8141 -2169.8141 -34.518114 33.971413 -61.6242 -75.901556 -2169.8141 0 130800 -2169.8143 -2169.8143 8.1061494 18.415148 18.985804 -13.082504 -2169.8143 0 130900 -2169.8144 -2169.8144 -3.611016 2.5811362 -15.560699 2.1465145 -2169.8144 0 131000 -2169.8144 -2169.8144 -0.44929554 -0.9819083 0.20411669 -0.57009499 -2169.8144 0 131100 -2169.8144 -2169.8144 -0.21339043 -0.047080652 0.18940619 -0.78249684 -2169.8144 0 131200 -2169.8144 -2169.8144 0.036322714 0.42367786 -0.43439722 0.1196875 -2169.8144 0 131300 -2169.8144 -2169.8144 -0.15529689 -0.28899932 -0.24336914 0.066477773 -2169.8144 0 131400 -2169.8144 -2169.8144 0.0014800271 0.001081297 0.0025986788 0.00076010558 -2169.8144 0 131487 -2169.8144 -2169.8144 -0.0013230424 -0.0013217538 -0.0023639434 -0.00028342995 -2169.8144 0 Loop time of 1.81599 on 1 procs for 953 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.77077674 -2169.81436158 -2169.81436158 Force two-norm initial, final = 13.3299 1.55695e-05 Force max component initial, final = 11.4608 8.85506e-06 Final line search alpha, max atom move = 1 8.85506e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 68.95 Neigh | 0.35024 | 0.35024 | 0.35024 | 0.0 | 19.29 Comm | 0.075349 | 0.075349 | 0.075349 | 0.0 | 4.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.137 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 Neighbor list builds = 376 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131487 -2169.0217 -2169.0217 1078.9654 -844.10248 1147.9015 2933.0971 -2169.0217 0 131500 -2169.0532 -2169.0532 404.11189 377.01291 1188.6312 -353.30839 -2169.0532 0 131600 -2169.0615 -2169.0615 11.820645 14.427056 17.500451 3.5344266 -2169.0615 0 131700 -2169.0615 -2169.0615 -0.62745238 -0.4489712 -2.2081133 0.77472733 -2169.0615 0 131800 -2169.0615 -2169.0615 0.583169 0.32507945 0.70878041 0.71564715 -2169.0615 0 131900 -2169.0615 -2169.0615 -2.3357284 -1.7877464 -2.4758519 -2.7435869 -2169.0615 0 132000 -2169.0615 -2169.0615 -0.005718641 -0.0025732366 -0.0017366908 -0.012845996 -2169.0615 0 132100 -2169.0615 -2169.0615 -0.0010269408 -0.0015879807 -0.0028543239 0.001361482 -2169.0615 0 132200 -2169.0615 -2169.0615 0.0010792503 -0.0026084596 0.00465711 0.0011891005 -2169.0615 0 132300 -2169.0615 -2169.0615 4.8552058e-08 -1.889882e-07 3.7097604e-07 -3.6331664e-08 -2169.0615 0 132392 -2169.0615 -2169.0615 9.4068572e-08 -1.4869105e-06 1.5450398e-06 2.2407645e-07 -2169.0615 0 Loop time of 1.89174 on 1 procs for 905 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 = -2169.02174901 -2169.06152538 -2169.06152538 Force two-norm initial, final = 12.4106 8.09974e-09 Force max component initial, final = 10.9882 5.78915e-09 Final line search alpha, max atom move = 1 5.78915e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 70.26 Neigh | 0.312 | 0.312 | 0.312 | 0.0 | 16.49 Comm | 0.083394 | 0.083394 | 0.083394 | 0.0 | 4.41 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1661 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 272 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132392 -2168.3917 -2168.3917 927.37461 -628.11068 918.86821 2491.3663 -2168.3917 0 132400 -2168.4116 -2168.4116 -117.05218 -155.28797 -57.337193 -138.53136 -2168.4116 0 132500 -2168.4203 -2168.4203 6.7542987 19.152399 14.275333 -13.164836 -2168.4203 0 132600 -2168.4206 -2168.4206 17.549961 7.7321541 26.838035 18.079693 -2168.4206 0 132700 -2168.4206 -2168.4206 0.81038863 3.1298991 0.28187306 -0.98060633 -2168.4206 0 132800 -2168.4206 -2168.4206 -0.0062518885 -0.088294356 0.040441966 0.029096724 -2168.4206 0 132900 -2168.4206 -2168.4206 0.45316791 0.88594221 -0.31755472 0.79111624 -2168.4206 0 133000 -2168.4206 -2168.4206 -0.04881363 0.24792693 -0.14501908 -0.24934874 -2168.4206 0 133100 -2168.4206 -2168.4206 -0.062120981 -0.094546516 0.0042836581 -0.096100084 -2168.4206 0 133102 -2168.4206 -2168.4206 -0.022237184 0.015544613 -0.11745836 0.035202201 -2168.4206 0 Loop time of 1.56579 on 1 procs for 710 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 = -2168.39172494 -2168.42062759 -2168.42062759 Force two-norm initial, final = 10.3922 0.00053804 Force max component initial, final = 9.33562 0.000440211 Final line search alpha, max atom move = 1 0.000440211 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95198 | 0.95198 | 0.95198 | 0.0 | 60.80 Neigh | 0.40688 | 0.40688 | 0.40688 | 0.0 | 25.99 Comm | 0.068015 | 0.068015 | 0.068015 | 0.0 | 4.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.138 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 316 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133102 -2167.9183 -2167.9183 686.91691 -448.69625 638.23252 1871.2145 -2167.9183 0 133200 -2167.9346 -2167.9346 -21.01532 -13.056507 -32.403679 -17.585774 -2167.9346 0 133300 -2167.9348 -2167.9348 -21.885022 -3.525334 -34.743826 -27.385905 -2167.9348 0 133400 -2167.9348 -2167.9348 -2.6194282 1.9991965 -4.1482659 -5.7092152 -2167.9348 0 133500 -2167.9348 -2167.9348 -0.018609437 0.028381922 -0.048637605 -0.035572628 -2167.9348 0 133600 -2167.9348 -2167.9348 -0.11493604 -0.11562672 -0.16832946 -0.060851936 -2167.9348 0 133679 -2167.9348 -2167.9348 -0.003967377 -0.0082693323 0.0098819437 -0.013514742 -2167.9348 0 Loop time of 1.40859 on 1 procs for 577 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 = -2167.9183056 -2167.93483393 -2167.93483393 Force two-norm initial, final = 7.72559 0.000160817 Force max component initial, final = 7.01327 5.06518e-05 Final line search alpha, max atom move = 1 5.06518e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94219 | 0.94219 | 0.94219 | 0.0 | 66.89 Neigh | 0.3065 | 0.3065 | 0.3065 | 0.0 | 21.76 Comm | 0.049138 | 0.049138 | 0.049138 | 0.0 | 3.49 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.11 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 291 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133679 -2167.6214 -2167.6214 423.04699 -285.60799 379.6847 1175.0643 -2167.6214 0 133700 -2167.6272 -2167.6272 -355.72164 -233.05944 -424.91363 -409.19186 -2167.6272 0 133800 -2167.628 -2167.628 -7.6571622 1.0666701 -16.747202 -7.2909544 -2167.628 0 133900 -2167.628 -2167.628 -7.9990522 -4.8605271 -13.058607 -6.0780223 -2167.628 0 134000 -2167.628 -2167.628 -0.87192526 -0.99697834 -1.0336354 -0.58516199 -2167.628 0 134100 -2167.628 -2167.628 0.0012842284 0.56056787 -0.36800816 -0.18870703 -2167.628 0 134200 -2167.628 -2167.628 0.091335098 0.15459399 -0.022242414 0.14165372 -2167.628 0 134299 -2167.628 -2167.628 -0.0095386958 -0.0064195953 0.020420469 -0.042616961 -2167.628 0 Loop time of 1.34422 on 1 procs for 620 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 = -2167.62142366 -2167.62803352 -2167.62803352 Force two-norm initial, final = 4.8313 0.000181123 Force max component initial, final = 4.40482 0.000159751 Final line search alpha, max atom move = 1 0.000159751 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84671 | 0.84671 | 0.84671 | 0.0 | 62.99 Neigh | 0.32043 | 0.32043 | 0.32043 | 0.0 | 23.84 Comm | 0.055645 | 0.055645 | 0.055645 | 0.0 | 4.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.05 Other | | 0.1206 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 264 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134299 -2167.5106 -2167.5106 188.75915 -95.536664 185.92361 475.8905 -2167.5106 0 134300 -2167.5107 -2167.5107 -104.61775 -172.15354 -81.485482 -60.214223 -2167.5107 0 134400 -2167.5116 -2167.5116 5.8615573 14.43933 5.1781946 -2.0328526 -2167.5116 0 134500 -2167.5116 -2167.5116 1.3837238 2.4152853 -0.18437352 1.9202596 -2167.5116 0 134600 -2167.5116 -2167.5116 -0.50508984 0.42737939 -0.82620615 -1.1164427 -2167.5116 0 134700 -2167.5116 -2167.5116 0.45862827 0.28510882 0.3788459 0.71193009 -2167.5116 0 134800 -2167.5116 -2167.5116 -0.054923097 0.17068758 0.40103595 -0.73649282 -2167.5116 0 134900 -2167.5116 -2167.5116 -0.0719618 -0.13175722 -0.10006772 0.015939532 -2167.5116 0 135000 -2167.5116 -2167.5116 0.033972955 0.029817923 0.018656105 0.053444837 -2167.5116 0 135100 -2167.5116 -2167.5116 -0.00015501643 -2.6820625e-05 -0.0001229426 -0.00031528606 -2167.5116 0 135200 -2167.5116 -2167.5116 -9.2481993e-05 5.132365e-06 -0.00011557507 -0.00016700328 -2167.5116 0 135300 -2167.5116 -2167.5116 -1.1931451e-06 2.9289991e-06 -6.8075611e-06 2.9912653e-07 -2167.5116 0 135379 -2167.5116 -2167.5116 2.2091907e-08 1.205388e-07 2.1732719e-08 -7.5995797e-08 -2167.5116 0 Loop time of 2.86125 on 1 procs for 1080 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 = -2167.51060568 -2167.51164143 -2167.51164143 Force two-norm initial, final = 1.97802 5.66395e-10 Force max component initial, final = 1.78409 4.5192e-10 Final line search alpha, max atom move = 1 4.5192e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2548 | 2.2548 | 2.2548 | 0.0 | 78.80 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 7.97 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 3.70 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.04 Other | | 0.2709 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135379 -2167.5868 -2167.5868 -109.78281 45.430313 -94.304238 -280.47452 -2167.5868 0 135400 -2167.5871 -2167.5871 10.871164 22.760869 5.1837272 4.6688964 -2167.5871 0 135500 -2167.5872 -2167.5872 -1.3049572 5.4306096 1.5830292 -10.92851 -2167.5872 0 135600 -2167.5872 -2167.5872 -0.20512117 -0.55353395 0.43066526 -0.4924948 -2167.5872 0 135700 -2167.5872 -2167.5872 -0.33867247 -0.58421513 -1.0453645 0.61356223 -2167.5872 0 135800 -2167.5872 -2167.5872 -0.0097713565 -0.009263906 0.0025199871 -0.022570151 -2167.5872 0 135809 -2167.5872 -2167.5872 0.040249423 -0.091896502 0.08347327 0.1291715 -2167.5872 0 Loop time of 1.02506 on 1 procs for 430 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.58678951 -2167.58715881 -2167.58715881 Force two-norm initial, final = 1.14025 0.000719955 Force max component initial, final = 1.05153 0.000484281 Final line search alpha, max atom move = 1 0.000484281 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 58.21 Neigh | 0.30904 | 0.30904 | 0.30904 | 0.0 | 30.15 Comm | 0.055427 | 0.055427 | 0.055427 | 0.0 | 5.41 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.04 Other | | 0.06328 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135809 -2167.8491 -2167.8491 -366.43307 221.23329 -327.97367 -992.55883 -2167.8491 0 135900 -2167.8538 -2167.8538 -16.447585 -15.084596 -10.993396 -23.264765 -2167.8538 0 136000 -2167.8538 -2167.8538 2.8925838 0.34396296 -2.1798158 10.513604 -2167.8538 0 136100 -2167.8538 -2167.8538 -0.17234211 -0.16455694 -0.15991767 -0.19255173 -2167.8538 0 136200 -2167.8538 -2167.8538 -0.18467306 -0.19702489 -0.50372494 0.14673065 -2167.8538 0 136300 -2167.8538 -2167.8538 0.010035209 0.082258216 0.092505551 -0.14465814 -2167.8538 0 136400 -2167.8538 -2167.8538 -0.023931683 -0.0439568 -0.012223738 -0.015614511 -2167.8538 0 136500 -2167.8538 -2167.8538 -0.1183832 -0.18469435 -0.11207553 -0.058379737 -2167.8538 0 136600 -2167.8538 -2167.8538 0.0173204 0.023607822 0.010151311 0.018202067 -2167.8538 0 136639 -2167.8538 -2167.8538 -0.052060111 -0.0091314353 -0.1398931 -0.0071557997 -2167.8538 0 Loop time of 1.61192 on 1 procs for 830 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 = -2167.84906715 -2167.85381785 -2167.85381785 Force two-norm initial, final = 4.06976 0.000545948 Force max component initial, final = 3.72113 0.000524422 Final line search alpha, max atom move = 1 0.000524422 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 70.90 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 16.47 Comm | 0.082882 | 0.082882 | 0.082882 | 0.0 | 5.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.05 Other | | 0.1196 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 276 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136639 -2168.2896 -2168.2896 -580.40155 421.37739 -550.13583 -1612.4462 -2168.2896 0 136700 -2168.3024 -2168.3024 1.8250275 -11.492016 2.025712 14.941386 -2168.3024 0 136800 -2168.3028 -2168.3028 1.3309949 3.641767 3.504099 -3.1528812 -2168.3028 0 136900 -2168.3028 -2168.3028 -1.8085458 6.0878219 -4.3002927 -7.2131665 -2168.3028 0 137000 -2168.3028 -2168.3028 0.37307169 -0.084213599 -0.59052767 1.7939563 -2168.3028 0 137100 -2168.3028 -2168.3028 0.093022029 0.16217415 -0.04565785 0.16254978 -2168.3028 0 137200 -2168.3028 -2168.3028 0.031554063 0.036847905 0.013337341 0.044476941 -2168.3028 0 137300 -2168.3028 -2168.3028 0.019957505 -0.012777942 0.050430143 0.022220315 -2168.3028 0 137400 -2168.3028 -2168.3028 -0.0001786351 -0.023109881 0.02198934 0.00058463575 -2168.3028 0 137470 -2168.3028 -2168.3028 0.00041064096 -0.0058245723 0.0042074237 0.0028490714 -2168.3028 0 Loop time of 1.77135 on 1 procs for 831 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 = -2168.28964131 -2168.30283276 -2168.30283276 Force two-norm initial, final = 6.68707 3.79097e-05 Force max component initial, final = 6.04456 2.18303e-05 Final line search alpha, max atom move = 1 2.18303e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 70.58 Neigh | 0.30275 | 0.30275 | 0.30275 | 0.0 | 17.09 Comm | 0.058956 | 0.058956 | 0.058956 | 0.0 | 3.33 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.05 Other | | 0.1583 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 282 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137470 -2168.8907 -2168.8907 -812.52876 536.72207 -782.30641 -2192.0019 -2168.8907 0 137500 -2168.9122 -2168.9122 0.24777024 55.083369 -296.22465 241.88459 -2168.9122 0 137600 -2168.9148 -2168.9148 -15.552615 -70.667363 -20.251607 44.261125 -2168.9148 0 137700 -2168.9152 -2168.9152 9.6592657 18.804603 -1.4307824 11.603976 -2168.9152 0 137800 -2168.9152 -2168.9152 -0.95690558 5.7302508 -2.1230587 -6.4779089 -2168.9152 0 137900 -2168.9152 -2168.9152 -0.58089727 -1.4012996 -1.5616916 1.2202994 -2168.9152 0 138000 -2168.9152 -2168.9152 -0.09966694 0.24609085 -1.0093336 0.46424189 -2168.9152 0 138100 -2168.9152 -2168.9152 -0.076506524 -0.036039999 -0.072016871 -0.1214627 -2168.9152 0 138147 -2168.9152 -2168.9152 -0.034559846 0.020100174 -0.089124102 -0.034655609 -2168.9152 0 Loop time of 1.85308 on 1 procs for 677 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 = -2168.89069795 -2168.91521782 -2168.91521782 Force two-norm initial, final = 9.09743 0.000461327 Force max component initial, final = 8.21596 0.000333998 Final line search alpha, max atom move = 1 0.000333998 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 54.97 Neigh | 0.64035 | 0.64035 | 0.64035 | 0.0 | 34.56 Comm | 0.066591 | 0.066591 | 0.066591 | 0.0 | 3.59 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.04 Other | | 0.1266 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 452 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138147 -2169.6172 -2169.6172 -947.61509 726.50635 -992.52008 -2576.8315 -2169.6172 0 138200 -2169.6505 -2169.6505 61.409657 163.43167 -60.529225 81.326528 -2169.6505 0 138300 -2169.6521 -2169.6521 40.783442 -37.212196 115.91113 43.651391 -2169.6521 0 138400 -2169.6522 -2169.6522 -3.1653865 -5.9312086 -4.6111219 1.046171 -2169.6522 0 138500 -2169.6522 -2169.6522 0.051307281 0.0014532048 2.8739027 -2.7214341 -2169.6522 0 138600 -2169.6522 -2169.6522 0.087976768 0.43904143 -0.031707897 -0.14340323 -2169.6522 0 138700 -2169.6522 -2169.6522 -0.020753799 -0.22647572 0.10482115 0.059393178 -2169.6522 0 138800 -2169.6522 -2169.6522 -0.097899641 -0.11295914 0.045797516 -0.2265373 -2169.6522 0 138900 -2169.6522 -2169.6522 0.26071547 0.58910633 0.25555159 -0.062511503 -2169.6522 0 138912 -2169.6522 -2169.6522 -0.0025180519 -0.0049536635 0.0076102644 -0.010210757 -2169.6522 0 Loop time of 2.19196 on 1 procs for 765 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 = -2169.61716804 -2169.65219345 -2169.65219345 Force two-norm initial, final = 10.8725 0.000115201 Force max component initial, final = 9.65644 3.82656e-05 Final line search alpha, max atom move = 1 3.82656e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 65.92 Neigh | 0.46914 | 0.46914 | 0.46914 | 0.0 | 21.40 Comm | 0.066303 | 0.066303 | 0.066303 | 0.0 | 3.02 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.04 Other | | 0.2104 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 339 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138912 -2170.4053 -2170.4053 -1031.1367 890.38123 -1196.9044 -2786.887 -2170.4053 0 139000 -2170.445 -2170.445 -10.451363 -64.092408 32.545949 0.1923711 -2170.445 0 139100 -2170.4461 -2170.4461 3.2508217 6.0029918 -6.6982982 10.447771 -2170.4461 0 139200 -2170.4461 -2170.4461 -0.74441941 -2.8163474 -0.82143566 1.4045249 -2170.4461 0 139300 -2170.4461 -2170.4461 6.6827382 21.737886 -9.2453314 7.5556599 -2170.4461 0 139400 -2170.4461 -2170.4461 -0.039353774 0.013440322 -0.21130885 0.079807203 -2170.4461 0 139500 -2170.4461 -2170.4461 0.0025259643 0.21021221 -0.21356229 0.010927976 -2170.4461 0 139600 -2170.4461 -2170.4461 0.0057660742 0.012875348 0.0083113934 -0.003888519 -2170.4461 0 139700 -2170.4461 -2170.4461 -8.5771407e-05 -0.00037984089 -0.00033436737 0.00045689404 -2170.4461 0 139800 -2170.4461 -2170.4461 -1.0453779e-05 -5.8925898e-05 -0.00018262557 0.00021019013 -2170.4461 0 139836 -2170.4461 -2170.4461 0.00054497436 0.00031871814 0.0012188008 9.7404089e-05 -2170.4461 0 Loop time of 2.74438 on 1 procs for 924 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 = -2170.4052595 -2170.44614282 -2170.44614282 Force two-norm initial, final = 12.0222 5.18334e-06 Force max component initial, final = 10.4412 4.5656e-06 Final line search alpha, max atom move = 1 4.5656e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9031 | 1.9031 | 1.9031 | 0.0 | 69.35 Neigh | 0.48713 | 0.48713 | 0.48713 | 0.0 | 17.75 Comm | 0.088682 | 0.088682 | 0.088682 | 0.0 | 3.23 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.04 Other | | 0.2641 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 384 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139836 -2171.1483 -2171.1483 -929.27355 1107.388 -1361.9247 -2533.284 -2171.1483 0 139900 -2171.182 -2171.182 136.28137 476.50652 -159.84347 92.181072 -2171.182 0 140000 -2171.1834 -2171.1834 -2.9578989 -15.657629 -4.3387261 11.122659 -2171.1834 0 140100 -2171.1835 -2171.1835 -19.163219 11.939324 -38.239305 -31.189674 -2171.1835 0 140200 -2171.1835 -2171.1835 2.0833684 0.84827079 1.1540112 4.2478233 -2171.1835 0 140300 -2171.1835 -2171.1835 4.8229278 1.7377141 2.4356048 10.295465 -2171.1835 0 140400 -2171.1835 -2171.1835 0.13088893 0.31542542 -0.023154755 0.10039614 -2171.1835 0 140465 -2171.1835 -2171.1835 0.06089384 0.044883122 0.021862243 0.11593615 -2171.1835 0 Loop time of 1.68595 on 1 procs for 629 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.14825775 -2171.18349606 -2171.18349606 Force two-norm initial, final = 11.7031 0.000819133 Force max component initial, final = 9.48869 0.000434278 Final line search alpha, max atom move = 1 0.000434278 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94411 | 0.94411 | 0.94411 | 0.0 | 56.00 Neigh | 0.57124 | 0.57124 | 0.57124 | 0.0 | 33.88 Comm | 0.066739 | 0.066739 | 0.066739 | 0.0 | 3.96 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.103 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 382 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140465 -2171.679 -2171.679 -652.26848 1289.9445 -1464.8896 -1781.8604 -2171.679 0 140500 -2171.6955 -2171.6955 16.347373 15.453867 15.326476 18.261777 -2171.6955 0 140600 -2171.6971 -2171.6971 -7.2520828 -13.938941 -13.064784 5.2474761 -2171.6971 0 140700 -2171.6971 -2171.6971 -0.083875309 -4.5722102 -0.54814726 4.8687316 -2171.6971 0 140800 -2171.6971 -2171.6971 1.1958457 -0.65990042 1.1488381 3.0985995 -2171.6971 0 140900 -2171.6971 -2171.6971 -0.2328001 -0.62601466 -0.41739357 0.34500792 -2171.6971 0 141000 -2171.6971 -2171.6971 -0.43210345 -0.52797787 -0.42606713 -0.34226536 -2171.6971 0 141075 -2171.6971 -2171.6971 0.20659635 0.19212175 0.071069691 0.35659762 -2171.6971 0 Loop time of 2.22303 on 1 procs for 610 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.67895378 -2171.69713071 -2171.69713071 Force two-norm initial, final = 9.99048 0.0016495 Force max component initial, final = 6.67271 0.00133545 Final line search alpha, max atom move = 1 0.00133545 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 59.79 Neigh | 0.60804 | 0.60804 | 0.60804 | 0.0 | 27.35 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 4.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.1828 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 362 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141075 -2171.791 -2171.791 -116.29437 1460.9007 -1456.4603 -353.32355 -2171.791 0 141100 -2171.7929 -2171.7929 9.8816815 15.485473 6.1624528 7.9971192 -2171.7929 0 141200 -2171.7931 -2171.7931 8.0109348 7.4423593 8.2012653 8.3891797 -2171.7931 0 141300 -2171.7931 -2171.7931 -0.73661236 0.16752471 -1.021268 -1.3560938 -2171.7931 0 141400 -2171.7931 -2171.7931 0.10155379 0.22105855 -0.089297316 0.17290015 -2171.7931 0 141500 -2171.7931 -2171.7931 -0.17542083 -0.22040011 -0.19875294 -0.10710943 -2171.7931 0 141545 -2171.7931 -2171.7931 0.095248315 0.17568431 0.016303328 0.093757307 -2171.7931 0 Loop time of 1.34432 on 1 procs for 470 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.79104595 -2171.79306023 -2171.79306023 Force two-norm initial, final = 7.84115 0.000871515 Force max component initial, final = 5.46997 0.000657622 Final line search alpha, max atom move = 1 0.000657622 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85702 | 0.85702 | 0.85702 | 0.0 | 63.75 Neigh | 0.28554 | 0.28554 | 0.28554 | 0.0 | 21.24 Comm | 0.072703 | 0.072703 | 0.072703 | 0.0 | 5.41 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.04 Other | | 0.1284 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141545 -2171.3075 -2171.3075 644.36859 1537.3973 -1312.6686 1708.3772 -2171.3075 0 141600 -2171.3225 -2171.3225 -21.750398 31.352595 -78.983881 -17.61991 -2171.3225 0 141700 -2171.323 -2171.323 0.46803833 0.42712005 -1.1601084 2.1371034 -2171.323 0 141800 -2171.3231 -2171.3231 -0.17330888 2.4897679 -0.9608612 -2.0488333 -2171.3231 0 141900 -2171.3231 -2171.3231 -0.013396142 0.0064620879 -0.0015507209 -0.045099793 -2171.3231 0 142000 -2171.3231 -2171.3231 0.074516214 0.0088543085 0.22986334 -0.015169006 -2171.3231 0 142041 -2171.3231 -2171.3231 -0.077774752 0.0857541 -0.15487819 -0.16420016 -2171.3231 0 Loop time of 1.29241 on 1 procs for 496 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 = -2171.30747943 -2171.32307509 -2171.32307509 Force two-norm initial, final = 9.99648 0.00101068 Force max component initial, final = 6.39642 0.000614765 Final line search alpha, max atom move = 1 0.000614765 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74125 | 0.74125 | 0.74125 | 0.0 | 57.35 Neigh | 0.36021 | 0.36021 | 0.36021 | 0.0 | 27.87 Comm | 0.066145 | 0.066145 | 0.066145 | 0.0 | 5.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.05 Other | | 0.1241 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 266 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142041 -2170.1946 -2170.1946 1475.6027 1441.9106 -1061.3981 4046.2955 -2170.1946 0 142100 -2170.2677 -2170.2677 -3.9688623 80.583719 49.730864 -142.22117 -2170.2677 0 142200 -2170.2723 -2170.2723 23.064044 3.4684919 36.706711 29.016929 -2170.2723 0 142300 -2170.2723 -2170.2723 -2.0560374 -2.6924733 -2.7086466 -0.76699222 -2170.2723 0 142400 -2170.2723 -2170.2723 -1.9055417 -3.890775 -0.1975652 -1.628285 -2170.2723 0 142500 -2170.2723 -2170.2723 -0.30714494 -1.2935907 0.0050344054 0.36712147 -2170.2723 0 142600 -2170.2723 -2170.2723 -0.30633968 -0.25831563 -0.11495554 -0.54574788 -2170.2723 0 142679 -2170.2723 -2170.2723 0.019222588 -0.033263849 0.081245762 0.0096858517 -2170.2723 0 Loop time of 2.12087 on 1 procs for 638 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 = -2170.19464831 -2170.27234294 -2170.27234294 Force two-norm initial, final = 16.8564 0.000402324 Force max component initial, final = 15.152 0.000304386 Final line search alpha, max atom move = 1 0.000304386 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 64.47 Neigh | 0.51599 | 0.51599 | 0.51599 | 0.0 | 24.33 Comm | 0.090138 | 0.090138 | 0.090138 | 0.0 | 4.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.04 Other | | 0.1466 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 361 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142679 -2168.6126 -2168.6126 2179.6847 1199.1228 -753.63685 6093.5683 -2168.6126 0 142700 -2168.7536 -2168.7536 -1095.2197 -1653.5187 45.066164 -1677.2067 -2168.7536 0 142800 -2168.7751 -2168.7751 1.7616557 216.02177 -291.55095 80.814145 -2168.7751 0 142900 -2168.7767 -2168.7767 -1.8522854 -4.7846834 -0.97345787 0.20128493 -2168.7767 0 143000 -2168.7767 -2168.7767 -1.4841828 -1.8948395 -3.9860788 1.4283699 -2168.7767 0 143100 -2168.7767 -2168.7767 0.75461886 0.44804649 -0.34913785 2.1649479 -2168.7767 0 143200 -2168.7767 -2168.7767 -0.74559626 0.065533499 0.33947052 -2.6417928 -2168.7767 0 143300 -2168.7767 -2168.7767 -0.1344569 -0.12335127 0.16065631 -0.44067572 -2168.7767 0 143396 -2168.7767 -2168.7767 0.0053267937 0.014534262 -0.0032617132 0.0047078328 -2168.7767 0 Loop time of 2.09106 on 1 procs for 717 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 = -2168.61261976 -2168.77673235 -2168.77673235 Force two-norm initial, final = 23.8851 5.87904e-05 Force max component initial, final = 22.8254 5.44694e-05 Final line search alpha, max atom move = 1 5.44694e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 56.99 Neigh | 0.67336 | 0.67336 | 0.67336 | 0.0 | 32.20 Comm | 0.084934 | 0.084934 | 0.084934 | 0.0 | 4.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.06 Other | | 0.1397 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 428 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143396 -2166.8122 -2166.8122 2610.8913 844.71087 -478.98976 7466.9529 -2166.8122 0 143400 -2166.8422 -2166.8422 -3222.5785 -5678.7555 -5890.0889 1901.1089 -2166.8422 0 143500 -2167.0418 -2167.0418 -11.769119 -16.870971 -15.210145 -3.2262396 -2167.0418 0 143600 -2167.0433 -2167.0433 -12.742168 -13.472603 -16.387261 -8.3666385 -2167.0433 0 143700 -2167.0434 -2167.0434 -9.2926164 -9.1278074 -11.99513 -6.7549123 -2167.0434 0 143800 -2167.0434 -2167.0434 -8.8732514 -16.31073 -9.2570947 -1.0519299 -2167.0434 0 143900 -2167.0434 -2167.0434 -0.70720086 -1.8113853 -0.070691779 -0.23952547 -2167.0434 0 144000 -2167.0434 -2167.0434 0.064515041 0.15637447 0.033488738 0.0036819107 -2167.0434 0 144100 -2167.0434 -2167.0434 0.0021833398 -0.035179848 0.030373893 0.011355974 -2167.0434 0 144173 -2167.0434 -2167.0434 -0.00025687804 -0.0019258369 -0.00033816259 0.0014933654 -2167.0434 0 Loop time of 1.5913 on 1 procs for 777 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 = -2166.81216833 -2167.04340931 -2167.04340931 Force two-norm initial, final = 28.7593 9.23207e-06 Force max component initial, final = 27.9828 7.22194e-06 Final line search alpha, max atom move = 1 7.22194e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95098 | 0.95098 | 0.95098 | 0.0 | 59.76 Neigh | 0.4415 | 0.4415 | 0.4415 | 0.0 | 27.74 Comm | 0.078117 | 0.078117 | 0.078117 | 0.0 | 4.91 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.05 Other | | 0.1197 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 456 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144173 -2165.0044 -2165.0044 2717.9709 477.87317 -275.6547 7951.6943 -2165.0044 0 144200 -2165.2338 -2165.2338 16.226876 -23.702844 61.209236 11.174236 -2165.2338 0 144300 -2165.2586 -2165.2586 48.705534 165.14208 213.82079 -232.84627 -2165.2586 0 144400 -2165.2593 -2165.2593 1.8409184 8.517649 -2.2031597 -0.79173414 -2165.2593 0 144500 -2165.2593 -2165.2593 15.002435 -6.882131 53.388334 -1.4988993 -2165.2593 0 144600 -2165.2594 -2165.2594 -1.4527285 0.56837164 -3.4738455 -1.4527117 -2165.2594 0 144700 -2165.2594 -2165.2594 -1.5962261 -3.2972557 -1.5897717 0.098349088 -2165.2594 0 144800 -2165.2594 -2165.2594 -0.079844259 0.0057241915 -0.10834569 -0.13691128 -2165.2594 0 144900 -2165.2594 -2165.2594 0.011379136 0.016602297 0.0056517108 0.011883401 -2165.2594 0 145000 -2165.2594 -2165.2594 -3.8095652e-05 0.0007914183 0.00049807453 -0.0014037798 -2165.2594 0 145100 -2165.2594 -2165.2594 -1.6737705e-07 -4.8707183e-06 4.3406586e-06 2.7928638e-08 -2165.2594 0 145200 -2165.2594 -2165.2594 -2.0527979e-07 -5.8128616e-08 -3.9788198e-07 -1.5982878e-07 -2165.2594 0 145235 -2165.2594 -2165.2594 -6.7783323e-09 -8.3262623e-09 -1.1843217e-09 -1.0824413e-08 -2165.2594 0 Loop time of 2.11464 on 1 procs for 1062 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.00440387 -2165.25936425 -2165.25936425 Force two-norm initial, final = 30.4547 1.20206e-10 Force max component initial, final = 29.8164 4.05847e-11 Final line search alpha, max atom move = 1 4.05847e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 68.02 Neigh | 0.41061 | 0.41061 | 0.41061 | 0.0 | 19.42 Comm | 0.079141 | 0.079141 | 0.079141 | 0.0 | 3.74 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.05 Other | | 0.1852 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 432 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145235 -2163.3112 -2163.3112 2615.6964 131.46912 -133.9285 7849.5487 -2163.3112 0 145300 -2163.5423 -2163.5423 682.39598 667.78319 1055.5972 323.80752 -2163.5423 0 145400 -2163.5536 -2163.5536 -10.07865 43.122672 -28.57269 -44.785933 -2163.5536 0 145500 -2163.554 -2163.554 -9.8901906 -31.008638 9.9457278 -8.607662 -2163.554 0 145600 -2163.554 -2163.554 0.53911361 -0.28666737 -1.0566404 2.9606486 -2163.554 0 145700 -2163.554 -2163.554 -2.0394527 -6.306761 3.867698 -3.679295 -2163.554 0 145800 -2163.554 -2163.554 -0.51674917 -0.78119125 -0.51518916 -0.25386708 -2163.554 0 145900 -2163.554 -2163.554 0.33882263 0.26875685 0.32978209 0.41792894 -2163.554 0 146000 -2163.554 -2163.554 -0.092716353 -0.070406264 0.054030785 -0.26177358 -2163.554 0 146100 -2163.554 -2163.554 -0.029906902 -0.085010026 -0.015272226 0.010561545 -2163.554 0 146200 -2163.554 -2163.554 -0.028289573 -0.021689723 0.0093974338 -0.072576432 -2163.554 0 146300 -2163.554 -2163.554 -0.009867812 -0.028372179 0.0095987596 -0.010830016 -2163.554 0 146400 -2163.554 -2163.554 -8.5102554e-05 4.5733919e-05 -2.0597136e-05 -0.00028044445 -2163.554 0 146500 -2163.554 -2163.554 -9.248634e-06 -3.495321e-06 -1.0718354e-05 -1.3532227e-05 -2163.554 0 146600 -2163.554 -2163.554 -4.5354775e-07 -5.8653996e-07 -9.5413959e-08 -6.7868935e-07 -2163.554 0 146662 -2163.554 -2163.554 1.2661983e-08 1.8845669e-08 -2.1458839e-09 2.1286164e-08 -2163.554 0 Loop time of 2.83787 on 1 procs for 1427 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 = -2163.31116646 -2163.55404291 -2163.55404291 Force two-norm initial, final = 30.0014 1.34841e-10 Force max component initial, final = 29.4514 7.98604e-11 Final line search alpha, max atom move = 1 7.98604e-11 Iterations, force evaluations = 1427 2854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.907 | 1.907 | 1.907 | 0.0 | 67.20 Neigh | 0.49154 | 0.49154 | 0.49154 | 0.0 | 17.32 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 4.74 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.06 Other | | 0.3028 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 436 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146662 -2161.7893 -2161.7893 2424.2001 -28.425762 -49.726715 7350.7528 -2161.7893 0 146700 -2161.9869 -2161.9869 -990.12511 -672.60736 -625.00429 -1672.7637 -2161.9869 0 146800 -2161.9974 -2161.9974 6.0664749 8.3080588 -9.0796325 18.970998 -2161.9974 0 146900 -2161.9996 -2161.9996 5.8699907 -4.9257292 5.4777384 17.057963 -2161.9996 0 147000 -2161.9996 -2161.9996 -0.18004222 2.8754476 -5.8837765 2.4682022 -2161.9996 0 147100 -2161.9996 -2161.9996 -0.006580518 0.27551215 -1.6932667 1.398013 -2161.9996 0 147200 -2161.9996 -2161.9996 -0.90857738 -1.1628273 -0.35862444 -1.2042804 -2161.9996 0 147300 -2161.9996 -2161.9996 -3.0798304 -2.6989889 -3.5880103 -2.9524919 -2161.9996 0 147400 -2161.9996 -2161.9996 0.036729327 0.080903429 0.098133739 -0.068849188 -2161.9996 0 147500 -2161.9996 -2161.9996 0.076166064 0.17907992 0.11325038 -0.063832104 -2161.9996 0 147600 -2161.9996 -2161.9996 0.010456596 -0.0033074953 0.023679192 0.010998092 -2161.9996 0 147615 -2161.9996 -2161.9996 -0.014517903 -0.014938281 -0.0084759177 -0.02013951 -2161.9996 0 Loop time of 2.65126 on 1 procs for 953 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.78929055 -2161.99960785 -2161.99960785 Force two-norm initial, final = 28.0881 0.000103137 Force max component initial, final = 27.597 7.56072e-05 Final line search alpha, max atom move = 1 7.56072e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 57.94 Neigh | 0.81987 | 0.81987 | 0.81987 | 0.0 | 30.92 Comm | 0.088414 | 0.088414 | 0.088414 | 0.0 | 3.33 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Other | | 0.2054 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 484 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147615 -2160.4573 -2160.4573 2157.701 -164.14678 -3.2297505 6640.4795 -2160.4573 0 147700 -2160.6242 -2160.6242 -62.392666 -120.61995 -58.042458 -8.5155919 -2160.6242 0 147800 -2160.6275 -2160.6275 -49.072824 -72.431438 -94.731062 19.944029 -2160.6275 0 147900 -2160.628 -2160.628 -2.2662822 -2.7072433 -2.9274353 -1.164168 -2160.628 0 148000 -2160.6281 -2160.6281 -0.58301439 0.87933614 -0.19788965 -2.4304897 -2160.6281 0 148100 -2160.6281 -2160.6281 -0.85582072 -4.2719399 -2.5089937 4.2134714 -2160.6281 0 148200 -2160.6281 -2160.6281 0.18484864 0.039563172 0.38854101 0.12644175 -2160.6281 0 148300 -2160.6281 -2160.6281 -0.001649658 -0.00059675041 -0.0042984859 -5.3737725e-05 -2160.6281 0 148400 -2160.6281 -2160.6281 0.0085921379 0.011536581 0.011679129 0.0025607029 -2160.6281 0 148483 -2160.6281 -2160.6281 -0.00082251899 0.0013813831 0.00052983612 -0.0043787762 -2160.6281 0 Loop time of 3.24356 on 1 procs for 868 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 = -2160.45733306 -2160.62806917 -2160.62806917 Force two-norm initial, final = 25.3791 2.00383e-05 Force max component initial, final = 24.9452 1.64488e-05 Final line search alpha, max atom move = 1 1.64488e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0983 | 2.0983 | 2.0983 | 0.0 | 64.69 Neigh | 0.80449 | 0.80449 | 0.80449 | 0.0 | 24.80 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 3.68 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.03 Other | | 0.2201 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 450 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148483 -2159.32 -2159.32 1849.2264 -244.78304 7.5073387 5784.9549 -2159.32 0 148500 -2159.4303 -2159.4303 139.27164 -122.25729 257.80355 282.26866 -2159.4303 0 148600 -2159.4497 -2159.4497 -264.86094 -509.54359 -298.69737 13.658144 -2159.4497 0 148700 -2159.4502 -2159.4502 -6.8869605 -10.467615 -6.2420751 -3.9511913 -2159.4502 0 148800 -2159.4502 -2159.4502 2.234105 1.3793474 3.1026965 2.220271 -2159.4502 0 148900 -2159.4502 -2159.4502 1.2689426 0.16162793 2.4418662 1.2033337 -2159.4502 0 149000 -2159.4502 -2159.4502 0.019043012 0.03834934 -0.31522301 0.3340027 -2159.4502 0 149100 -2159.4502 -2159.4502 -0.025401137 -0.02593919 -0.028117209 -0.022147012 -2159.4502 0 149198 -2159.4502 -2159.4502 -0.033657211 -0.0088162256 -0.06101086 -0.031144547 -2159.4502 0 Loop time of 2.01135 on 1 procs for 715 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 = -2159.32003339 -2159.45020702 -2159.45020702 Force two-norm initial, final = 22.125 0.000260378 Force max component initial, final = 21.7435 0.000229418 Final line search alpha, max atom move = 1 0.000229418 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 59.91 Neigh | 0.58846 | 0.58846 | 0.58846 | 0.0 | 29.26 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 3.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.1381 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 384 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149198 -2158.3667 -2158.3667 1543.0149 -288.48249 26.965384 4890.5618 -2158.3667 0 149200 -2158.3724 -2158.3724 -60.707109 161.2053 171.72995 -515.05658 -2158.3724 0 149300 -2158.4598 -2158.4598 32.306848 -1.580199 24.719151 73.781593 -2158.4598 0 149400 -2158.4609 -2158.4609 13.810952 6.137581 20.181915 15.113358 -2158.4609 0 149500 -2158.461 -2158.461 0.76772999 1.8487957 0.90305352 -0.44865923 -2158.461 0 149600 -2158.461 -2158.461 -0.91923634 -4.912932 0.31642262 1.8388003 -2158.461 0 149700 -2158.461 -2158.461 -0.11474033 -0.49880845 0.54388816 -0.38930069 -2158.461 0 149800 -2158.461 -2158.461 -0.48608549 1.3887693 -0.50774456 -2.3392812 -2158.461 0 149900 -2158.461 -2158.461 -0.013263577 -0.031720476 -0.020132999 0.012062745 -2158.461 0 150000 -2158.461 -2158.461 -0.00021022573 0.00021724317 -0.00063893276 -0.00020898759 -2158.461 0 150100 -2158.461 -2158.461 -1.1404968e-05 -1.2455292e-05 -1.3291186e-05 -8.4684256e-06 -2158.461 0 150178 -2158.461 -2158.461 -7.8742761e-08 2.7724584e-08 -1.6091723e-08 -2.4786114e-07 -2158.461 0 Loop time of 2.2919 on 1 procs for 980 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 = -2158.36672012 -2158.4609622 -2158.4609622 Force two-norm initial, final = 18.7235 9.76939e-10 Force max component initial, final = 18.3909 9.32079e-10 Final line search alpha, max atom move = 1 9.32079e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 63.56 Neigh | 0.52637 | 0.52637 | 0.52637 | 0.0 | 22.97 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 4.48 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.2047 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 394 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150178 -2157.5882 -2157.5882 1247.74 -299.39355 27.700055 4014.9135 -2157.5882 0 150200 -2157.6433 -2157.6433 -817.07802 -449.86969 -745.97945 -1255.3849 -2157.6433 0 150300 -2157.6518 -2157.6518 -33.649098 72.905281 -96.289409 -77.563166 -2157.6518 0 150400 -2157.6525 -2157.6525 7.0926174 -5.0345217 13.309704 13.00267 -2157.6525 0 150500 -2157.6525 -2157.6525 -1.5629628 -0.57660548 -2.7151612 -1.3971216 -2157.6525 0 150600 -2157.6525 -2157.6525 -1.9423308 -2.7373705 -0.80221635 -2.2874056 -2157.6525 0 150700 -2157.6525 -2157.6525 0.081912332 0.43033856 0.26857385 -0.45317541 -2157.6525 0 150800 -2157.6525 -2157.6525 0.0073332276 -0.1337902 -0.044234377 0.20002426 -2157.6525 0 150858 -2157.6525 -2157.6525 -0.019947448 -0.06331301 -0.033133753 0.036604421 -2157.6525 0 Loop time of 1.81665 on 1 procs for 680 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 = -2157.58817507 -2157.65249305 -2157.65249305 Force two-norm initial, final = 15.3887 0.00030876 Force max component initial, final = 15.1045 0.000238284 Final line search alpha, max atom move = 1 0.000238284 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 57.80 Neigh | 0.53928 | 0.53928 | 0.53928 | 0.0 | 29.69 Comm | 0.092141 | 0.092141 | 0.092141 | 0.0 | 5.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.1342 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 458 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150858 -2156.9751 -2156.9751 971.38105 -262.88606 13.524225 3163.505 -2156.9751 0 150900 -2157.0128 -2157.0128 -263.15357 -258.39148 -307.0359 -224.03334 -2157.0128 0 151000 -2157.0154 -2157.0154 -93.110842 -145.51313 5.6278456 -139.44724 -2157.0154 0 151100 -2157.0157 -2157.0157 -1.6615115 -1.6598313 -1.4364203 -1.8882829 -2157.0157 0 151200 -2157.0157 -2157.0157 -1.9141042 -2.133222 -3.5983823 -0.010708456 -2157.0157 0 151300 -2157.0157 -2157.0157 -1.3930285 -1.8132296 0.26033587 -2.6261916 -2157.0157 0 151400 -2157.0157 -2157.0157 0.16453541 0.2610077 0.16394396 0.068654562 -2157.0157 0 151500 -2157.0157 -2157.0157 0.013331932 1.2101598 -0.044115397 -1.1260486 -2157.0157 0 151600 -2157.0157 -2157.0157 0.053448943 0.22229087 -0.081273161 0.019329115 -2157.0157 0 151700 -2157.0157 -2157.0157 0.092997591 0.039242183 0.10065757 0.13909302 -2157.0157 0 151800 -2157.0157 -2157.0157 0.045329364 0.072091204 0.043832015 0.020064874 -2157.0157 0 151900 -2157.0157 -2157.0157 -0.069688288 -0.15256945 -0.029645985 -0.026849433 -2157.0157 0 151964 -2157.0157 -2157.0157 -0.0032732659 0.026663239 0.0021411842 -0.038624221 -2157.0157 0 Loop time of 2.53778 on 1 procs for 1106 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 = -2156.97513263 -2157.01567723 -2157.01567723 Force two-norm initial, final = 12.1347 0.000184085 Force max component initial, final = 11.9057 0.000145361 Final line search alpha, max atom move = 1 0.000145361 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 66.41 Neigh | 0.50142 | 0.50142 | 0.50142 | 0.0 | 19.76 Comm | 0.098418 | 0.098418 | 0.098418 | 0.0 | 3.88 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.06 Other | | 0.2509 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 426 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151964 -2156.5192 -2156.5192 714.33801 -215.04697 19.28456 2338.7765 -2156.5192 0 152000 -2156.54 -2156.54 -22.750205 -12.793471 -30.41961 -25.037534 -2156.54 0 152100 -2156.5417 -2156.5417 -7.5601982 -3.9002257 -6.2402753 -12.540094 -2156.5417 0 152200 -2156.5418 -2156.5418 -6.3658569 -6.4839327 1.4576524 -14.07129 -2156.5418 0 152300 -2156.5418 -2156.5418 -0.33694728 -0.13724611 -0.35631794 -0.51727779 -2156.5418 0 152400 -2156.5418 -2156.5418 0.13487766 0.038684008 0.33795661 0.027992369 -2156.5418 0 152479 -2156.5418 -2156.5418 -0.006714809 -0.00079304844 -0.0048251951 -0.014526183 -2156.5418 0 Loop time of 1.25723 on 1 procs for 515 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 = -2156.51919208 -2156.54184336 -2156.54184336 Force two-norm initial, final = 8.98011 0.000156882 Force max component initial, final = 8.8044 5.46845e-05 Final line search alpha, max atom move = 1 5.46845e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74288 | 0.74288 | 0.74288 | 0.0 | 59.09 Neigh | 0.35672 | 0.35672 | 0.35672 | 0.0 | 28.37 Comm | 0.056571 | 0.056571 | 0.056571 | 0.0 | 4.50 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.1003 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 272 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152479 -2156.2137 -2156.2137 475.11937 -148.06474 4.8966177 1568.5262 -2156.2137 0 152500 -2156.2224 -2156.2224 -7.320512 68.863113 63.424086 -154.24873 -2156.2224 0 152600 -2156.2239 -2156.2239 -1.0184158 0.065562412 -6.9734705 3.8526606 -2156.2239 0 152700 -2156.224 -2156.224 2.7774853 7.2560765 -1.9773045 3.0536838 -2156.224 0 152800 -2156.224 -2156.224 -0.20102175 0.019472119 -0.31880941 -0.30372795 -2156.224 0 152900 -2156.224 -2156.224 -0.42491712 -0.01112463 -1.3223699 0.058743213 -2156.224 0 153000 -2156.224 -2156.224 0.058917373 0.020718149 0.087960477 0.068073493 -2156.224 0 153100 -2156.224 -2156.224 -0.019765007 -0.051996082 -0.066176597 0.058877659 -2156.224 0 153200 -2156.224 -2156.224 -0.016280918 -0.020485549 -0.02803821 -0.00031899647 -2156.224 0 153300 -2156.224 -2156.224 -0.0047692786 -0.0057707378 -0.0023653086 -0.0061717894 -2156.224 0 153400 -2156.224 -2156.224 0.00020917075 0.00037782168 0.00017033428 7.9356277e-05 -2156.224 0 153500 -2156.224 -2156.224 -9.9050594e-05 -0.00013176204 -0.00017900869 1.3618937e-05 -2156.224 0 153515 -2156.224 -2156.224 4.044092e-05 0.00019992421 -9.8339434e-06 -6.8767507e-05 -2156.224 0 Loop time of 2.18063 on 1 procs for 1036 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 = -2156.21370926 -2156.22402835 -2156.22402835 Force two-norm initial, final = 6.02325 7.98672e-07 Force max component initial, final = 5.90605 7.52906e-07 Final line search alpha, max atom move = 1 7.52906e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 70.62 Neigh | 0.34998 | 0.34998 | 0.34998 | 0.0 | 16.05 Comm | 0.086561 | 0.086561 | 0.086561 | 0.0 | 3.97 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.06 Other | | 0.2026 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 304 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153515 -2156.0552 -2156.0552 246.33039 -63.233314 3.0900245 799.13447 -2156.0552 0 153600 -2156.0579 -2156.0579 91.786664 144.12102 23.517859 107.72111 -2156.0579 0 153700 -2156.058 -2156.058 0.086889775 0.62095316 0.35215071 -0.71243454 -2156.058 0 153800 -2156.058 -2156.058 -0.59645361 -0.16856815 -0.32085314 -1.2999395 -2156.058 0 153900 -2156.058 -2156.058 -0.094959883 -0.060922947 -0.16638969 -0.057567016 -2156.058 0 154000 -2156.058 -2156.058 -0.058774096 -0.042837222 -0.041834019 -0.091651047 -2156.058 0 154100 -2156.058 -2156.058 -0.1040029 -0.23117261 -0.0063676763 -0.074468413 -2156.058 0 154200 -2156.058 -2156.058 -0.081281947 -0.10854228 -0.13800083 0.0026972623 -2156.058 0 154300 -2156.058 -2156.058 0.044554904 0.0040353053 0.065187743 0.064441664 -2156.058 0 154400 -2156.058 -2156.058 -0.012242372 -0.036800458 -0.16865919 0.16873253 -2156.058 0 154454 -2156.058 -2156.058 0.022696503 0.075245991 -0.010842986 0.0036865025 -2156.058 0 Loop time of 2.03735 on 1 procs for 939 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.05518601 -2156.05797774 -2156.05797774 Force two-norm initial, final = 3.06683 0.000353837 Force max component initial, final = 3.00947 0.000283393 Final line search alpha, max atom move = 1 0.000283393 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 71.84 Neigh | 0.28489 | 0.28489 | 0.28489 | 0.0 | 13.98 Comm | 0.08713 | 0.08713 | 0.08713 | 0.0 | 4.28 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.2002 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 234 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154454 -2156.0408 -2156.0408 40.262769 11.976879 8.6866635 100.12476 -2156.0408 0 154500 -2156.0409 -2156.0409 -9.8651969 -8.083818 -19.269084 -2.2426886 -2156.0409 0 154600 -2156.0409 -2156.0409 -0.052294522 -0.16545781 -0.059856886 0.068431129 -2156.0409 0 154700 -2156.0409 -2156.0409 0.004385879 0.014991305 -0.061629631 0.059795963 -2156.0409 0 154800 -2156.0409 -2156.0409 -0.023467907 0.043612499 -0.10076754 -0.013248686 -2156.0409 0 154900 -2156.0409 -2156.0409 0.0053562707 -0.011341276 0.013873199 0.013536889 -2156.0409 0 155000 -2156.0409 -2156.0409 0.00062437981 0.00033903151 0.00051305787 0.0010210501 -2156.0409 0 155041 -2156.0409 -2156.0409 -0.0017408678 0.0051206028 -0.013976586 0.0036333795 -2156.0409 0 Loop time of 1.28675 on 1 procs for 587 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 = -2156.04082814 -2156.04086563 -2156.04086563 Force two-norm initial, final = 0.385643 5.82705e-05 Force max component initial, final = 0.377091 5.26393e-05 Final line search alpha, max atom move = 1 5.26393e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95089 | 0.95089 | 0.95089 | 0.0 | 73.90 Neigh | 0.14948 | 0.14948 | 0.14948 | 0.0 | 11.62 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 4.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.128 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155041 -2156.1696 -2156.1696 -173.18134 64.041419 6.9964793 -590.58192 -2156.1696 0 155100 -2156.1712 -2156.1712 -4.7598211 -30.603759 20.182454 -3.8581581 -2156.1712 0 155200 -2156.1712 -2156.1712 1.1664402 2.226646 -0.25995734 1.5326319 -2156.1712 0 155300 -2156.1712 -2156.1712 -0.05208069 -1.5380209 0.09821745 1.2835614 -2156.1712 0 155400 -2156.1712 -2156.1712 -0.0029504552 -1.7611602 0.8352788 0.91703007 -2156.1712 0 155500 -2156.1712 -2156.1712 0.011743315 -0.21486569 -0.068169679 0.31826531 -2156.1712 0 155515 -2156.1712 -2156.1712 -0.0029070737 -0.012000812 -0.00061783449 0.0038974258 -2156.1712 0 Loop time of 1.32811 on 1 procs for 474 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.1695526 -2156.17119816 -2156.17119816 Force two-norm initial, final = 2.27454 0.000106892 Force max component initial, final = 2.22428 4.51953e-05 Final line search alpha, max atom move = 1 4.51953e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91461 | 0.91461 | 0.91461 | 0.0 | 68.87 Neigh | 0.22928 | 0.22928 | 0.22928 | 0.0 | 17.26 Comm | 0.077719 | 0.077719 | 0.077719 | 0.0 | 5.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.1058 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155515 -2156.4438 -2156.4438 -406.30147 114.44664 -13.534235 -1319.8168 -2156.4438 0 155600 -2156.4515 -2156.4515 20.394458 0.43325637 10.516367 50.233752 -2156.4515 0 155700 -2156.4516 -2156.4516 7.5328809 1.1021318 19.483514 2.0129967 -2156.4516 0 155800 -2156.4516 -2156.4516 0.58419769 3.6607737 4.7483917 -6.6565723 -2156.4516 0 155900 -2156.4516 -2156.4516 -0.10987661 -0.15327055 -0.11868016 -0.057679117 -2156.4516 0 156000 -2156.4516 -2156.4516 0.033311922 0.045222631 0.46174427 -0.40703113 -2156.4516 0 156100 -2156.4516 -2156.4516 0.15110689 0.091371532 -0.10093952 0.46288867 -2156.4516 0 156200 -2156.4516 -2156.4516 -0.24393651 -0.2271221 -0.2143272 -0.29036021 -2156.4516 0 156300 -2156.4516 -2156.4516 -0.013298729 -0.031889005 -0.019108161 0.011100979 -2156.4516 0 156400 -2156.4516 -2156.4516 -0.0017368861 0.011265596 -0.014934963 -0.0015412914 -2156.4516 0 156500 -2156.4516 -2156.4516 -0.0030817457 -0.002946618 -0.0034695158 -0.0028291033 -2156.4516 0 156600 -2156.4516 -2156.4516 -8.4506233e-07 -1.3258191e-05 1.1915547e-05 -1.1925429e-06 -2156.4516 0 156699 -2156.4516 -2156.4516 -1.4885585e-08 -4.16202e-08 -3.8177788e-08 3.5141233e-08 -2156.4516 0 Loop time of 2.31151 on 1 procs for 1184 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 = -2156.44382471 -2156.45161468 -2156.45161468 Force two-norm initial, final = 5.06487 2.55703e-10 Force max component initial, final = 4.97048 1.56721e-10 Final line search alpha, max atom move = 1 1.56721e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 68.66 Neigh | 0.46062 | 0.46062 | 0.46062 | 0.0 | 19.93 Comm | 0.076388 | 0.076388 | 0.076388 | 0.0 | 3.30 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.05 Other | | 0.1858 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 280 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156699 -2156.868 -2156.868 -633.11607 144.50088 -33.473495 -2010.3756 -2156.868 0 156700 -2156.8688 -2156.8688 264.63761 450.91063 379.71148 -36.709304 -2156.8688 0 156800 -2156.886 -2156.886 -98.903728 -121.34351 -61.158178 -114.2095 -2156.886 0 156900 -2156.8863 -2156.8863 -3.3327419 -5.9238563 0.59870018 -4.6730695 -2156.8863 0 157000 -2156.8863 -2156.8863 0.90553022 5.8436812 -6.6854498 3.5583592 -2156.8863 0 157100 -2156.8864 -2156.8864 3.4062409 8.0121936 1.8326216 0.37390751 -2156.8864 0 157200 -2156.8864 -2156.8864 -0.050117761 -0.2077233 0.08473403 -0.027364013 -2156.8864 0 157300 -2156.8864 -2156.8864 -0.017378666 -0.018906243 -0.017918993 -0.015310763 -2156.8864 0 157400 -2156.8864 -2156.8864 0.011356408 0.011540902 0.0066769523 0.015851369 -2156.8864 0 157408 -2156.8864 -2156.8864 -0.016450276 0.024494075 -0.060835839 -0.013009065 -2156.8864 0 Loop time of 1.44906 on 1 procs for 709 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 = -2156.86796817 -2156.88635527 -2156.88635527 Force two-norm initial, final = 7.70602 0.000253743 Force max component initial, final = 7.57014 0.000229037 Final line search alpha, max atom move = 1 0.000229037 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86356 | 0.86356 | 0.86356 | 0.0 | 59.59 Neigh | 0.40707 | 0.40707 | 0.40707 | 0.0 | 28.09 Comm | 0.064629 | 0.064629 | 0.064629 | 0.0 | 4.46 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.1128 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 426 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157408 -2157.4487 -2157.4487 -809.00802 231.29217 -8.3794825 -2649.9368 -2157.4487 0 157500 -2157.4812 -2157.4812 153.94348 147.62774 151.30515 162.89757 -2157.4812 0 157600 -2157.4818 -2157.4818 -10.438972 -3.6440647 -29.777182 2.1043299 -2157.4818 0 157700 -2157.4818 -2157.4818 -0.65817097 -1.8352783 0.057794422 -0.19702908 -2157.4818 0 157800 -2157.4818 -2157.4818 -0.96788553 -1.1101249 -0.57170818 -1.2218236 -2157.4818 0 157900 -2157.4818 -2157.4818 0.050615995 -0.15290998 -0.27589981 0.58065778 -2157.4818 0 158000 -2157.4818 -2157.4818 -0.15418346 -0.173129 -0.0010074038 -0.28841398 -2157.4818 0 158100 -2157.4818 -2157.4818 0.03975201 0.10270637 -0.056852396 0.073402053 -2157.4818 0 158200 -2157.4818 -2157.4818 -0.0018479122 -0.0029754974 -0.0017379779 -0.00083026144 -2157.4818 0 158300 -2157.4818 -2157.4818 -2.3769201e-05 2.2649169e-05 -8.6271388e-05 -7.6853835e-06 -2157.4818 0 158378 -2157.4818 -2157.4818 -6.5138859e-07 -1.0878345e-06 -3.8097027e-06 2.9433715e-06 -2157.4818 0 Loop time of 1.88286 on 1 procs for 970 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 = -2157.44869471 -2157.48180459 -2157.48180459 Force two-norm initial, final = 10.171 1.89329e-08 Force max component initial, final = 9.97637 1.43391e-08 Final line search alpha, max atom move = 1 1.43391e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 67.23 Neigh | 0.38141 | 0.38141 | 0.38141 | 0.0 | 20.26 Comm | 0.07623 | 0.07623 | 0.07623 | 0.0 | 4.05 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.06 Other | | 0.1581 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 372 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158378 -2158.1938 -2158.1938 -1055.8535 227.07789 -46.524139 -3348.1144 -2158.1938 0 158400 -2158.2389 -2158.2389 68.420224 69.889561 135.96809 -0.59698087 -2158.2389 0 158500 -2158.2466 -2158.2466 12.109197 10.708894 16.773728 8.8449689 -2158.2466 0 158600 -2158.247 -2158.247 -3.6806463 0.69508031 -22.449779 10.71276 -2158.247 0 158700 -2158.247 -2158.247 -5.9714719 0.46733387 -7.0309122 -11.350837 -2158.247 0 158800 -2158.247 -2158.247 -1.3139963 -2.9314501 -2.3230604 1.3125216 -2158.247 0 158900 -2158.247 -2158.247 -0.73277914 -1.0355697 -0.43849484 -0.72427288 -2158.247 0 159000 -2158.247 -2158.247 0.46680651 0.042404187 0.47369137 0.88432398 -2158.247 0 159100 -2158.247 -2158.247 -0.0019028623 -0.0022499455 -0.0025251151 -0.00093352619 -2158.247 0 159200 -2158.247 -2158.247 -1.3685113e-05 -8.0201166e-06 -1.0195497e-05 -2.2839726e-05 -2158.247 0 159299 -2158.247 -2158.247 2.1681866e-07 1.9860932e-07 2.134196e-07 2.3842705e-07 -2158.247 0 Loop time of 1.83879 on 1 procs for 921 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.19377015 -2158.24702715 -2158.24702715 Force two-norm initial, final = 12.8283 1.74389e-09 Force max component initial, final = 12.6014 8.97372e-10 Final line search alpha, max atom move = 1 8.97372e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 62.26 Neigh | 0.45995 | 0.45995 | 0.45995 | 0.0 | 25.01 Comm | 0.081322 | 0.081322 | 0.081322 | 0.0 | 4.42 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.05 Other | | 0.1516 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 436 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159299 -2159.1128 -2159.1128 -1262.191 234.65876 -26.615592 -3994.6162 -2159.1128 0 159300 -2159.1162 -2159.1162 534.62802 891.08043 778.82707 -66.023454 -2159.1162 0 159400 -2159.1902 -2159.1902 -30.46683 8.3166264 -111.81879 12.101673 -2159.1902 0 159500 -2159.1905 -2159.1905 8.2515407 3.3304545 22.90523 -1.4810622 -2159.1905 0 159600 -2159.1905 -2159.1905 -0.53363628 -0.67341514 -0.62679164 -0.30070205 -2159.1905 0 159700 -2159.1905 -2159.1905 -1.5657302 0.026170947 -2.0790386 -2.644323 -2159.1905 0 159800 -2159.1905 -2159.1905 0.14287136 0.68502277 0.37618925 -0.63259795 -2159.1905 0 159900 -2159.1905 -2159.1905 0.032667138 0.037715864 0.038081522 0.022204029 -2159.1905 0 159934 -2159.1905 -2159.1905 0.092154513 -0.0090089018 0.16132269 0.12414975 -2159.1905 0 Loop time of 1.71652 on 1 procs for 635 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 = -2159.1128315 -2159.19051522 -2159.19051522 Force two-norm initial, final = 15.2952 0.000938868 Force max component initial, final = 15.0295 0.000606744 Final line search alpha, max atom move = 1 0.000606744 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 64.59 Neigh | 0.3964 | 0.3964 | 0.3964 | 0.0 | 23.09 Comm | 0.064148 | 0.064148 | 0.064148 | 0.0 | 3.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.04 Other | | 0.1464 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 358 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159934 -2160.2142 -2160.2142 -1454.0158 232.72565 10.417858 -4605.1908 -2160.2142 0 160000 -2160.3167 -2160.3167 -25.507239 -94.040089 55.537606 -38.019232 -2160.3167 0 160100 -2160.3203 -2160.3203 9.5960237 26.358051 -13.03407 15.46409 -2160.3203 0 160200 -2160.3207 -2160.3207 4.7682079 4.5840944 14.351449 -4.6309195 -2160.3207 0 160300 -2160.3207 -2160.3207 1.5749904 -0.55825198 3.9347474 1.3484756 -2160.3207 0 160400 -2160.3207 -2160.3207 1.0684847 1.9909913 -0.069315656 1.2837785 -2160.3207 0 160500 -2160.3207 -2160.3207 0.01587641 0.084018545 -0.082793813 0.046404498 -2160.3207 0 160600 -2160.3207 -2160.3207 0.25075822 0.30632593 0.20777599 0.23817272 -2160.3207 0 160700 -2160.3207 -2160.3207 -0.070137459 -0.17652297 0.39489664 -0.42878605 -2160.3207 0 160800 -2160.3207 -2160.3207 -0.012337899 -0.020766562 -0.019894507 0.0036473729 -2160.3207 0 160900 -2160.3207 -2160.3207 0.0034017651 -0.008243951 0.010101794 0.0083474519 -2160.3207 0 161000 -2160.3207 -2160.3207 0.0023918773 0.0033291447 0.0016336272 0.0022128601 -2160.3207 0 161100 -2160.3207 -2160.3207 -2.6557364e-05 -2.2286233e-05 -2.8523571e-05 -2.8862288e-05 -2160.3207 0 161160 -2160.3207 -2160.3207 -2.1591005e-07 -2.9437532e-07 -3.9816286e-07 4.4808041e-08 -2160.3207 0 Loop time of 2.94473 on 1 procs for 1226 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 = -2160.21421681 -2160.32067896 -2160.32067896 Force two-norm initial, final = 17.6254 1.87092e-09 Force max component initial, final = 17.3196 1.49681e-09 Final line search alpha, max atom move = 1 1.49681e-09 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9706 | 1.9706 | 1.9706 | 0.0 | 66.92 Neigh | 0.59359 | 0.59359 | 0.59359 | 0.0 | 20.16 Comm | 0.14396 | 0.14396 | 0.14396 | 0.0 | 4.89 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.05 Other | | 0.2347 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 426 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161160 -2161.5038 -2161.5038 -1663.9142 174.9085 23.560149 -5190.2111 -2161.5038 0 161200 -2161.6322 -2161.6322 85.108999 4.0124527 169.81995 81.494598 -2161.6322 0 161300 -2161.6424 -2161.6424 -0.43363547 -47.425606 48.851311 -2.7266114 -2161.6424 0 161400 -2161.6427 -2161.6427 -21.903024 -14.575299 -29.144207 -21.989565 -2161.6427 0 161500 -2161.6428 -2161.6428 12.381137 4.3220142 15.093255 17.728141 -2161.6428 0 161600 -2161.6428 -2161.6428 0.59524012 0.15766558 0.95431993 0.67373485 -2161.6428 0 161700 -2161.6428 -2161.6428 -0.25371851 -0.9464905 0.091959404 0.09337557 -2161.6428 0 161800 -2161.6428 -2161.6428 -0.52888492 0.11898098 -0.6854442 -1.0201915 -2161.6428 0 161900 -2161.6428 -2161.6428 0.032245358 0.017274027 -0.26146808 0.34093013 -2161.6428 0 162000 -2161.6428 -2161.6428 0.014375648 0.013357755 0.010830703 0.018938486 -2161.6428 0 162100 -2161.6428 -2161.6428 -0.0093707114 -0.0052288234 0.0078960303 -0.030779341 -2161.6428 0 162200 -2161.6428 -2161.6428 -0.0090285699 -0.027989546 0.009408019 -0.0085041823 -2161.6428 0 162300 -2161.6428 -2161.6428 0.00194983 0.0027514251 0.003299694 -0.00020162907 -2161.6428 0 162316 -2161.6428 -2161.6428 -2.6488788e-05 5.4159214e-05 0.00011495571 -0.00024858129 -2161.6428 0 Loop time of 3.10319 on 1 procs for 1156 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 = -2161.50378067 -2161.64278603 -2161.64278603 Force two-norm initial, final = 19.8498 5.82614e-06 Force max component initial, final = 19.5105 1.1154e-06 Final line search alpha, max atom move = 1 1.1154e-06 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9377 | 1.9377 | 1.9377 | 0.0 | 62.44 Neigh | 0.76124 | 0.76124 | 0.76124 | 0.0 | 24.53 Comm | 0.1379 | 0.1379 | 0.1379 | 0.0 | 4.44 Output | 0.0081136 | 0.0081136 | 0.0081136 | 0.0 | 0.26 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.04 Other | | 0.257 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 424 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162316 -2162.9801 -2162.9801 -1891.0703 49.180355 18.537601 -5740.9289 -2162.9801 0 162400 -2163.1478 -2163.1478 -23.182008 -31.732743 -2.8319028 -34.981379 -2163.1478 0 162500 -2163.152 -2163.152 0.3836237 -36.292695 -16.761563 54.20513 -2163.152 0 162600 -2163.1521 -2163.1521 2.3131073 -0.23769388 -3.9958834 11.172899 -2163.1521 0 162700 -2163.1521 -2163.1521 0.46766008 -1.1492552 -0.2527744 2.8050099 -2163.1521 0 162800 -2163.1521 -2163.1521 -0.58087793 -0.54052123 0.24526224 -1.4473748 -2163.1521 0 162900 -2163.1521 -2163.1521 -1.6491529 -2.4704483 -2.5980488 0.12103831 -2163.1521 0 163000 -2163.1521 -2163.1521 0.029430713 0.013208699 0.070366143 0.0047172975 -2163.1521 0 163100 -2163.1521 -2163.1521 0.0032914795 0.0081765113 -0.0029098196 0.0046077467 -2163.1521 0 163200 -2163.1521 -2163.1521 -0.0046881088 -0.00517769 -0.0036542347 -0.0052324017 -2163.1521 0 163300 -2163.1521 -2163.1521 -0.0002768386 0.00056557453 0.00023634872 -0.001632439 -2163.1521 0 163400 -2163.1521 -2163.1521 0.0011815006 0.0022059606 -0.00034987391 0.001688415 -2163.1521 0 163500 -2163.1521 -2163.1521 -2.3637824e-07 5.8185557e-07 7.5984083e-07 -2.0508311e-06 -2163.1521 0 163509 -2163.1521 -2163.1521 1.4842562e-08 2.0129319e-07 4.9852942e-08 -2.0661845e-07 -2163.1521 0 Loop time of 2.51354 on 1 procs for 1193 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 = -2162.98009514 -2163.15211793 -2163.15211793 Force two-norm initial, final = 21.9389 1.6079e-09 Force max component initial, final = 21.569 7.76302e-10 Final line search alpha, max atom move = 1 7.76302e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 61.83 Neigh | 0.66678 | 0.66678 | 0.66678 | 0.0 | 26.53 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 4.38 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.05 Other | | 0.1808 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 509 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163509 -2164.6207 -2164.6207 -2038.8568 -86.166131 82.897991 -6113.3024 -2164.6207 0 163600 -2164.819 -2164.819 -333.59698 -302.29661 -597.43444 -101.05989 -2164.819 0 163700 -2164.8206 -2164.8206 -1.0980707 121.22379 -61.619251 -62.898755 -2164.8206 0 163800 -2164.8208 -2164.8208 -1.4862228 -1.3037876 -2.3466194 -0.80826126 -2164.8208 0 163900 -2164.8208 -2164.8208 0.16213319 0.08023499 0.84064404 -0.43447946 -2164.8208 0 164000 -2164.8208 -2164.8208 -0.75534476 -0.75812979 -0.64883127 -0.85907321 -2164.8208 0 164100 -2164.8208 -2164.8208 -0.0080175323 0.0018124756 -0.011474159 -0.014390914 -2164.8208 0 164200 -2164.8208 -2164.8208 -0.077200766 -0.093584178 -0.064038904 -0.073979216 -2164.8208 0 164282 -2164.8208 -2164.8208 0.0010462528 0.00023401955 -0.0020552292 0.004959968 -2164.8208 0 Loop time of 1.72032 on 1 procs for 773 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 = -2164.62068075 -2164.82079449 -2164.82079449 Force two-norm initial, final = 23.3646 2.20758e-05 Force max component initial, final = 22.9546 1.8625e-05 Final line search alpha, max atom move = 1 1.8625e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 66.27 Neigh | 0.35704 | 0.35704 | 0.35704 | 0.0 | 20.75 Comm | 0.064943 | 0.064943 | 0.064943 | 0.0 | 3.78 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.1572 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 374 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164282 -2166.3746 -2166.3746 -2150.7555 -310.86416 158.05801 -6299.4605 -2166.3746 0 164300 -2166.5573 -2166.5573 -273.00474 -865.7329 -130.29037 177.00905 -2166.5573 0 164400 -2166.5888 -2166.5888 -20.265173 62.347013 -142.6845 19.541969 -2166.5888 0 164500 -2166.59 -2166.59 11.681106 30.384728 -44.328534 48.987125 -2166.59 0 164600 -2166.5901 -2166.5901 -18.454812 -20.132519 -16.677924 -18.553995 -2166.5901 0 164700 -2166.5901 -2166.5901 0.30699404 -0.85351053 1.3597174 0.41477526 -2166.5901 0 164800 -2166.5901 -2166.5901 0.027251226 0.23951468 -0.36480392 0.20704292 -2166.5901 0 164900 -2166.5901 -2166.5901 0.068872555 0.03663043 -0.24464395 0.41463118 -2166.5901 0 164997 -2166.5901 -2166.5901 -0.0024551106 -0.0023534812 -0.0096922147 0.0046803641 -2166.5901 0 Loop time of 2.14015 on 1 procs for 715 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 = -2166.3745969 -2166.59011555 -2166.59011555 Force two-norm initial, final = 24.1018 5.77958e-05 Force max component initial, final = 23.639 3.63494e-05 Final line search alpha, max atom move = 1 3.63494e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 58.40 Neigh | 0.61669 | 0.61669 | 0.61669 | 0.0 | 28.82 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 4.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.04 Other | | 0.1716 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 462 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164997 -2168.1399 -2168.1399 -2094.9488 -566.07922 328.95663 -6047.7238 -2168.1399 0 165000 -2168.1522 -2168.1522 758.12315 -142.40907 -1232.8205 3649.599 -2168.1522 0 165100 -2168.3412 -2168.3412 -66.488679 -321.6134 128.55726 -6.4099025 -2168.3412 0 165200 -2168.3435 -2168.3435 -8.8569769 32.326612 -24.888625 -34.008918 -2168.3435 0 165300 -2168.3435 -2168.3435 0.94590897 0.77428764 0.84803421 1.2154051 -2168.3435 0 165400 -2168.3435 -2168.3435 2.0528074 1.9969744 -1.685487 5.8469347 -2168.3435 0 165500 -2168.3435 -2168.3435 -0.016597952 -0.66654783 0.11232782 0.50442615 -2168.3435 0 165600 -2168.3435 -2168.3435 -0.084439552 -0.23293283 -0.21771594 0.19733012 -2168.3435 0 165700 -2168.3435 -2168.3435 -0.029566211 0.0066088262 -0.15384946 0.058541997 -2168.3435 0 165717 -2168.3435 -2168.3435 -0.0072478353 -0.0050049569 -0.0073200384 -0.0094185105 -2168.3435 0 Loop time of 2.25877 on 1 procs for 720 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 = -2168.13988156 -2168.34352674 -2168.34352674 Force two-norm initial, final = 23.2396 6.60625e-05 Force max component initial, final = 22.6803 3.53251e-05 Final line search alpha, max atom move = 1 3.53251e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 60.53 Neigh | 0.58368 | 0.58368 | 0.58368 | 0.0 | 25.84 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 5.77 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.1764 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 469 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165717 -2169.7488 -2169.7488 -1911.4362 -893.94548 536.22484 -5376.588 -2169.7488 0 165800 -2169.9036 -2169.9036 298.33956 764.71361 304.17645 -173.87136 -2169.9036 0 165900 -2169.9084 -2169.9084 4.6160395 -2.538216 13.501594 2.8847408 -2169.9084 0 166000 -2169.9084 -2169.9084 -1.9184883 -12.528342 2.8478101 3.9250665 -2169.9084 0 166100 -2169.9084 -2169.9084 -0.89771165 -0.84414945 -0.97113274 -0.87785276 -2169.9084 0 166200 -2169.9085 -2169.9085 0.70683232 -4.2083359 5.8541109 0.47472194 -2169.9085 0 166300 -2169.9085 -2169.9085 -0.32593531 -0.92382862 -0.30007242 0.24609511 -2169.9085 0 166400 -2169.9085 -2169.9085 0.27634352 0.033962765 0.56245481 0.23261297 -2169.9085 0 166500 -2169.9085 -2169.9085 0.030883521 0.20264797 -0.00013872195 -0.10985868 -2169.9085 0 166600 -2169.9085 -2169.9085 0.0079284142 -0.0099747791 0.03282244 0.00093758187 -2169.9085 0 166700 -2169.9085 -2169.9085 0.028088911 0.0069791622 0.024843906 0.052443664 -2169.9085 0 166800 -2169.9085 -2169.9085 0.011279617 0.010602088 0.0028227219 0.020414041 -2169.9085 0 166900 -2169.9085 -2169.9085 4.686999e-07 2.0643533e-05 -6.6553076e-06 -1.2582125e-05 -2169.9085 0 167000 -2169.9085 -2169.9085 6.0199693e-09 -2.3008918e-08 5.1894251e-08 -1.0825425e-08 -2169.9085 0 167027 -2169.9085 -2169.9085 -1.4151586e-12 -4.7502138e-08 7.9665079e-09 3.9531385e-08 -2169.9085 0 Loop time of 4.23589 on 1 procs for 1310 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.74882311 -2169.90845503 -2169.90845503 Force two-norm initial, final = 20.9062 3.78504e-10 Force max component initial, final = 20.1517 1.77944e-10 Final line search alpha, max atom move = 1 1.77944e-10 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0532 | 3.0532 | 3.0532 | 0.0 | 72.08 Neigh | 0.65491 | 0.65491 | 0.65491 | 0.0 | 15.46 Comm | 0.1842 | 0.1842 | 0.1842 | 0.0 | 4.35 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.04 Other | | 0.3417 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 478 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167027 -2170.9877 -2170.9877 -1446.2172 -1201.1161 844.74741 -3982.2827 -2170.9877 0 167100 -2171.0738 -2171.0738 51.460274 93.292799 24.524888 36.563135 -2171.0738 0 167200 -2171.076 -2171.076 -18.149601 12.709418 -32.312974 -34.845247 -2171.076 0 167300 -2171.0761 -2171.0761 -2.1840461 -2.9334089 -11.303131 7.6844013 -2171.0761 0 167400 -2171.0761 -2171.0761 2.0215578 -2.8173327 4.538886 4.3431202 -2171.0761 0 167500 -2171.0761 -2171.0761 0.85903861 0.72169839 -0.14959857 2.005016 -2171.0761 0 167600 -2171.0761 -2171.0761 -0.09113347 -0.37632275 0.455262 -0.35233966 -2171.0761 0 167700 -2171.0761 -2171.0761 -0.20893315 -0.085538212 -1.0255007 0.48423946 -2171.0761 0 167800 -2171.0761 -2171.0761 -0.042140035 0.0039034657 -0.1859881 0.055664532 -2171.0761 0 167900 -2171.0761 -2171.0761 -0.13007263 -0.20867041 -0.057723978 -0.12382351 -2171.0761 0 168000 -2171.0761 -2171.0761 0.0039392838 0.0094270129 -0.0043080173 0.0066988556 -2171.0761 0 168100 -2171.0761 -2171.0761 -0.0038420379 -0.045084197 0.024428423 0.0091296598 -2171.0761 0 168200 -2171.0761 -2171.0761 9.2351453e-05 0.00011617569 0.00016164894 -7.7026909e-07 -2171.0761 0 168300 -2171.0761 -2171.0761 2.6297757e-09 -1.5350654e-06 -7.8713938e-07 2.3300941e-06 -2171.0761 0 168400 -2171.0761 -2171.0761 -5.359795e-08 -2.2341457e-08 -5.0529472e-08 -8.7922921e-08 -2171.0761 0 168424 -2171.0761 -2171.0761 -2.462556e-08 8.5529949e-08 -5.9593652e-08 -9.9812978e-08 -2171.0761 0 Loop time of 4.87835 on 1 procs for 1397 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.98772608 -2171.0761119 -2171.0761119 Force two-norm initial, final = 16.1812 5.49245e-10 Force max component initial, final = 14.9184 3.73955e-10 Final line search alpha, max atom move = 1 3.73955e-10 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2827 | 3.2827 | 3.2827 | 0.0 | 67.29 Neigh | 0.85682 | 0.85682 | 0.85682 | 0.0 | 17.56 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 4.55 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.03 Other | | 0.5152 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 385 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168424 -2171.6628 -2171.6628 -837.67768 -1480.1065 1131.226 -2164.1526 -2171.6628 0 168500 -2171.6868 -2171.6868 -41.971041 12.510694 -51.425637 -86.99818 -2171.6868 0 168600 -2171.688 -2171.688 -2.6932532 3.6839322 7.8185578 -19.58225 -2171.688 0 168700 -2171.6881 -2171.6881 2.7476772 -4.4684595 3.6886338 9.0228572 -2171.6881 0 168800 -2171.6881 -2171.6881 0.50791658 0.38369588 0.44315846 0.6968954 -2171.6881 0 168900 -2171.6881 -2171.6881 -0.86941776 -0.5802538 -1.7590402 -0.26895924 -2171.6881 0 169000 -2171.6881 -2171.6881 0.26392901 0.36542563 0.2592761 0.16708531 -2171.6881 0 169100 -2171.6881 -2171.6881 0.12661548 0.14058664 0.12111654 0.11814326 -2171.6881 0 169200 -2171.6881 -2171.6881 -0.027606845 -0.25003897 -0.14097644 0.30819488 -2171.6881 0 169300 -2171.6881 -2171.6881 -0.048304021 -0.042775195 -0.03492491 -0.067211959 -2171.6881 0 169400 -2171.6881 -2171.6881 0.0031128952 -0.0024099673 0.00050448805 0.011244165 -2171.6881 0 169500 -2171.6881 -2171.6881 -0.001373947 -0.0028289417 7.3217283e-06 -0.001300221 -2171.6881 0 169600 -2171.6881 -2171.6881 7.8959825e-06 -4.8434345e-06 2.0316593e-06 2.6499723e-05 -2171.6881 0 169700 -2171.6881 -2171.6881 2.4237069e-07 7.4781326e-07 2.9500027e-07 -3.1570145e-07 -2171.6881 0 169800 -2171.6881 -2171.6881 2.7748573e-08 4.8048206e-08 -3.9434217e-08 7.4631729e-08 -2171.6881 0 169831 -2171.6881 -2171.6881 -9.6237664e-09 -8.6257421e-09 -1.8133385e-08 -2.112172e-09 -2171.6881 0 Loop time of 4.63402 on 1 procs for 1407 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 = -2171.66283903 -2171.68808351 -2171.68808351 Force two-norm initial, final = 10.8141 8.88929e-11 Force max component initial, final = 8.10445 6.7879e-11 Final line search alpha, max atom move = 1 6.7879e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.269 | 3.269 | 3.269 | 0.0 | 70.54 Neigh | 0.6973 | 0.6973 | 0.6973 | 0.0 | 15.05 Comm | 0.20748 | 0.20748 | 0.20748 | 0.0 | 4.48 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.03 Other | | 0.4584 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 380 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169831 -2171.7171 -2171.7171 -49.087871 -1493.0851 1428.564 -82.74256 -2171.7171 0 169900 -2171.7184 -2171.7184 -0.63165386 -0.57658855 -0.70395255 -0.61442047 -2171.7184 0 170000 -2171.7184 -2171.7184 -0.44719633 -1.0300343 -1.1848728 0.87331808 -2171.7184 0 170100 -2171.7184 -2171.7184 0.047504744 0.12249213 0.066799278 -0.046777173 -2171.7184 0 170127 -2171.7184 -2171.7184 -0.034423683 0.0075944076 -0.092312156 -0.0185533 -2171.7184 0 Loop time of 1.01511 on 1 procs for 296 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.71706811 -2171.71843603 -2171.71843603 Force two-norm initial, final = 7.74346 0.000433548 Force max component initial, final = 5.59034 0.000345543 Final line search alpha, max atom move = 1 0.000345543 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68826 | 0.68826 | 0.68826 | 0.0 | 67.80 Neigh | 0.20111 | 0.20111 | 0.20111 | 0.0 | 19.81 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 2.97 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.03 Other | | 0.09517 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170127 -2171.15 -2171.15 793.28573 160.68695 155.34827 2063.822 -2171.15 0 170200 -2171.1697 -2171.1697 -52.755135 -115.90096 15.096435 -57.460885 -2171.1697 0 170300 -2171.1704 -2171.1704 -6.6641617 -10.316407 -14.260852 4.5847736 -2171.1704 0 170400 -2171.1705 -2171.1705 1.741855 0.90881495 4.3615409 -0.044790927 -2171.1705 0 170500 -2171.1705 -2171.1705 0.67621859 1.0069682 0.34554273 0.67614488 -2171.1705 0 170600 -2171.1705 -2171.1705 -0.52882456 -3.2121007 0.37834232 1.2472847 -2171.1705 0 170700 -2171.1705 -2171.1705 -0.062864198 -0.14158743 -0.046229944 -0.00077522096 -2171.1705 0 170715 -2171.1705 -2171.1705 0.040326038 0.089347643 -0.018471399 0.050101871 -2171.1705 0 Loop time of 1.84856 on 1 procs for 588 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 = -2171.14996072 -2171.17045728 -2171.17045728 Force two-norm initial, final = 7.92655 0.000437374 Force max component initial, final = 7.72718 0.000334591 Final line search alpha, max atom move = 1 0.000334591 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 55.20 Neigh | 0.57174 | 0.57174 | 0.57174 | 0.0 | 30.93 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 6.35 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.04 Other | | 0.1384 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 386 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170715 -2170.6109 -2170.6109 731.76198 -1289.4543 1447.1368 2037.6034 -2170.6109 0 170800 -2170.6316 -2170.6316 -58.187904 20.136466 -25.125948 -169.57423 -2170.6316 0 170900 -2170.6322 -2170.6322 -1.4948745 -2.3932261 -2.1115976 0.020200267 -2170.6322 0 171000 -2170.6322 -2170.6322 10.035388 21.988437 17.331363 -9.2136352 -2170.6322 0 171100 -2170.6322 -2170.6322 -0.45650288 -0.82882203 0.087943933 -0.62863055 -2170.6322 0 171200 -2170.6322 -2170.6322 0.0077996541 -0.046751731 0.09785676 -0.027706067 -2170.6322 0 171300 -2170.6322 -2170.6322 -0.24382538 0.16926364 -0.67476588 -0.2259739 -2170.6322 0 171400 -2170.6322 -2170.6322 -0.079034055 -0.0010750453 -0.23535436 -0.00067276062 -2170.6322 0 171500 -2170.6322 -2170.6322 -0.040465835 -0.082021053 -0.011601927 -0.027774524 -2170.6322 0 171600 -2170.6322 -2170.6322 -0.00024245821 -0.0003129064 -0.00026632695 -0.00014814127 -2170.6322 0 171699 -2170.6322 -2170.6322 1.1351394e-05 3.3191309e-05 -5.8964691e-07 1.4525205e-06 -2170.6322 0 Loop time of 3.15424 on 1 procs for 984 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 = -2170.61086068 -2170.63220938 -2170.63220938 Force two-norm initial, final = 10.6461 1.5277e-07 Force max component initial, final = 7.63029 1.24342e-07 Final line search alpha, max atom move = 1 1.24342e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2416 | 2.2416 | 2.2416 | 0.0 | 71.07 Neigh | 0.52978 | 0.52978 | 0.52978 | 0.0 | 16.80 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 4.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.04 Other | | 0.2469 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 346 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171699 -2169.8272 -2169.8272 1058.6856 -1141.9897 1387.0677 2930.9788 -2169.8272 0 171700 -2169.8298 -2169.8298 -753.21025 -1165.6809 -483.59202 -610.35782 -2169.8298 0 171800 -2169.8679 -2169.8679 124.91908 152.75545 122.35194 99.649847 -2169.8679 0 171900 -2169.8688 -2169.8688 -1.5205913 -2.1338104 -1.8639273 -0.56403621 -2169.8688 0 172000 -2169.8688 -2169.8688 -4.5275296 -7.4070168 -5.050514 -1.125058 -2169.8688 0 172100 -2169.8688 -2169.8688 0.32512295 0.12774961 0.6277876 0.21983165 -2169.8688 0 172200 -2169.8688 -2169.8688 -1.0188404 -1.5841596 -0.82160041 -0.65076131 -2169.8688 0 172300 -2169.8688 -2169.8688 -0.001217782 -0.21986596 -0.10155236 0.31776497 -2169.8688 0 172397 -2169.8688 -2169.8688 -0.05398048 -0.088277478 -0.057586608 -0.016077354 -2169.8688 0 Loop time of 2.58393 on 1 procs for 698 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 = -2169.82720278 -2169.8687755 -2169.8687755 Force two-norm initial, final = 13.0681 0.000427085 Force max component initial, final = 10.9775 0.000330772 Final line search alpha, max atom move = 1 0.000330772 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 60.49 Neigh | 0.66068 | 0.66068 | 0.66068 | 0.0 | 25.57 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 4.06 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.03 Other | | 0.2546 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 356 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172397 -2168.999 -2168.999 1175.762 -946.16192 1259.3058 3214.1422 -2168.999 0 172400 -2169.0026 -2169.0026 531.58266 315.0822 229.69415 1049.9716 -2169.0026 0 172500 -2169.0466 -2169.0466 -2.595312 -21.035521 14.391534 -1.1419496 -2169.0466 0 172600 -2169.0472 -2169.0472 2.1091653 3.550461 2.6262744 0.15076062 -2169.0472 0 172700 -2169.0472 -2169.0472 -6.2414696 -5.0310187 -7.739043 -5.954347 -2169.0472 0 172800 -2169.0472 -2169.0472 0.68358372 0.18129111 0.8130069 1.0564531 -2169.0472 0 172900 -2169.0472 -2169.0472 -0.24802849 -0.25978579 -0.32356989 -0.16072978 -2169.0472 0 173000 -2169.0472 -2169.0472 -0.029421849 -0.034680589 -0.065340587 0.011755628 -2169.0472 0 173006 -2169.0472 -2169.0472 0.0039114898 0.0067380763 -0.013040585 0.018036978 -2169.0472 0 Loop time of 2.36537 on 1 procs for 609 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 = -2168.99902502 -2169.04722253 -2169.04722253 Force two-norm initial, final = 13.6256 9.34421e-05 Force max component initial, final = 12.0408 6.75666e-05 Final line search alpha, max atom move = 1 6.75666e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 55.19 Neigh | 0.75921 | 0.75921 | 0.75921 | 0.0 | 32.10 Comm | 0.095681 | 0.095681 | 0.095681 | 0.0 | 4.05 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.03 Other | | 0.2041 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48305 ave 48305 max 48305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48305 Ave neighs/atom = 416.422 Neighbor list builds = 356 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173006 -2168.2386 -2168.2386 1087.1015 -788.29195 1048.3029 3001.2935 -2168.2386 0 173100 -2168.2794 -2168.2794 14.920878 151.2604 71.754109 -178.25187 -2168.2794 0 173200 -2168.2804 -2168.2804 15.588527 41.28164 17.84123 -12.357288 -2168.2804 0 173300 -2168.2805 -2168.2805 -0.74359475 -0.54517608 -0.9336178 -0.75199037 -2168.2805 0 173400 -2168.2805 -2168.2805 0.3208822 4.2469557 1.7063958 -4.9907049 -2168.2805 0 173500 -2168.2805 -2168.2805 -0.24025918 -0.30124125 -0.14256233 -0.27697396 -2168.2805 0 173600 -2168.2805 -2168.2805 -0.0092710973 -0.024924715 0.019159617 -0.022048194 -2168.2805 0 173700 -2168.2805 -2168.2805 0.0019844167 -0.0026809009 0.0074478378 0.0011863131 -2168.2805 0 173800 -2168.2805 -2168.2805 -0.0055593788 -0.0066833858 0.01273096 -0.022725711 -2168.2805 0 173900 -2168.2805 -2168.2805 -0.0061230837 -0.010090653 -0.003353608 -0.0049249896 -2168.2805 0 174000 -2168.2805 -2168.2805 -0.0044063222 -0.0070972539 -0.0047238799 -0.0013978328 -2168.2805 0 174100 -2168.2805 -2168.2805 1.236522e-05 -8.8089981e-05 0.00017640578 -5.1220138e-05 -2168.2805 0 174113 -2168.2805 -2168.2805 -1.4532077e-05 0.00023742605 -0.0021112919 0.0018302697 -2168.2805 0 Loop time of 3.31746 on 1 procs for 1107 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.23862424 -2168.28046074 -2168.28046074 Force two-norm initial, final = 12.4789 1.053e-05 Force max component initial, final = 11.2464 7.91287e-06 Final line search alpha, max atom move = 1 7.91287e-06 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2418 | 2.2418 | 2.2418 | 0.0 | 67.58 Neigh | 0.68111 | 0.68111 | 0.68111 | 0.0 | 20.53 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 3.95 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.04 Other | | 0.2619 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 376 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174113 -2167.6067 -2167.6067 928.30557 -580.02955 835.85265 2529.0936 -2167.6067 0 174200 -2167.6359 -2167.6359 -53.387892 149.05331 -149.79455 -159.42244 -2167.6359 0 174300 -2167.6366 -2167.6366 -22.493648 -15.110735 -12.609514 -39.760696 -2167.6366 0 174400 -2167.6366 -2167.6366 -22.251853 -11.91529 -30.655497 -24.184771 -2167.6366 0 174500 -2167.6366 -2167.6366 0.054334922 -0.22406014 -0.094332926 0.48139783 -2167.6366 0 174600 -2167.6366 -2167.6366 0.14008207 4.1379788 -7.9353499 4.2176173 -2167.6366 0 174700 -2167.6366 -2167.6366 0.28727301 0.3973764 0.3504517 0.11399093 -2167.6366 0 174800 -2167.6366 -2167.6366 3.0508407e-05 0.0032985194 -0.0056795832 0.002472589 -2167.6366 0 174900 -2167.6366 -2167.6366 -0.00037765381 -0.00057615422 -0.0009604483 0.00040364108 -2167.6366 0 174969 -2167.6366 -2167.6366 9.6674691e-05 6.7341863e-05 0.00010588335 0.00011679886 -2167.6366 0 Loop time of 2.54959 on 1 procs for 856 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 = -2167.60672312 -2167.6366169 -2167.6366169 Force two-norm initial, final = 10.3905 6.55557e-07 Force max component initial, final = 9.47934 4.37763e-07 Final line search alpha, max atom move = 1 4.37763e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7145 | 1.7145 | 1.7145 | 0.0 | 67.25 Neigh | 0.4984 | 0.4984 | 0.4984 | 0.0 | 19.55 Comm | 0.098287 | 0.098287 | 0.098287 | 0.0 | 3.86 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.04 Other | | 0.2371 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 348 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174969 -2167.1369 -2167.1369 688.87217 -416.56989 584.5329 1898.6535 -2167.1369 0 175000 -2167.1521 -2167.1521 16.952952 158.88723 -109.09788 1.0695032 -2167.1521 0 175100 -2167.1536 -2167.1536 1.1967486 -20.37766 26.068919 -2.1010133 -2167.1536 0 175200 -2167.1537 -2167.1537 -0.18054988 -5.1635071 1.4604235 3.1614339 -2167.1537 0 175300 -2167.1537 -2167.1537 0.6835563 0.96648089 0.22694232 0.85724569 -2167.1537 0 175400 -2167.1537 -2167.1537 0.038285375 -0.2280617 0.24829932 0.094618503 -2167.1537 0 175500 -2167.1537 -2167.1537 0.33270363 0.58626365 0.21830856 0.19353867 -2167.1537 0 175560 -2167.1537 -2167.1537 0.048560555 0.071299185 0.039549193 0.034833286 -2167.1537 0 Loop time of 2.19708 on 1 procs for 591 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 = -2167.13693668 -2167.15368543 -2167.15368543 Force two-norm initial, final = 7.7383 0.000356865 Force max component initial, final = 7.11793 0.000267351 Final line search alpha, max atom move = 1 0.000267351 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 58.33 Neigh | 0.61262 | 0.61262 | 0.61262 | 0.0 | 27.88 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 5.19 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0045819 | 0.0045819 | 0.0045819 | 0.0 | 0.21 Other | | 0.184 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 297 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175560 -2166.844 -2166.844 423.01031 -265.86785 350.69171 1184.2071 -2166.844 0 175600 -2166.8503 -2166.8503 6.8062419 9.163815 8.8371114 2.4177994 -2166.8503 0 175700 -2166.8506 -2166.8506 3.733818 -0.41198978 3.7923556 7.821088 -2166.8506 0 175800 -2166.8506 -2166.8506 0.13890485 -0.54787291 0.27911039 0.68547709 -2166.8506 0 175900 -2166.8507 -2166.8507 -1.0490813 -1.7960958 0.90193379 -2.253082 -2166.8507 0 176000 -2166.8507 -2166.8507 -0.11277651 0.10216047 -0.11545472 -0.32503529 -2166.8507 0 176042 -2166.8507 -2166.8507 -0.096353625 -0.21813363 -0.045470102 -0.025457144 -2166.8507 0 Loop time of 1.8243 on 1 procs for 482 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 = -2166.84404505 -2166.85065065 -2166.85065065 Force two-norm initial, final = 4.81719 0.00108478 Force max component initial, final = 4.44024 0.000818007 Final line search alpha, max atom move = 1 0.000818007 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 63.64 Neigh | 0.45981 | 0.45981 | 0.45981 | 0.0 | 25.21 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 2.20 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.03 Other | | 0.1627 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176042 -2166.7355 -2166.7355 161.58244 -95.765484 132.1727 448.3401 -2166.7355 0 176100 -2166.7365 -2166.7365 -0.42605136 -0.35468613 -20.881611 19.958143 -2166.7365 0 176200 -2166.7365 -2166.7365 -0.10884489 -0.73286318 -0.27169742 0.67802593 -2166.7365 0 176300 -2166.7365 -2166.7365 -0.095635869 -0.24052078 -0.1747045 0.12831766 -2166.7365 0 176400 -2166.7365 -2166.7365 -0.041879 -0.010677938 0.078986211 -0.19394527 -2166.7365 0 176500 -2166.7365 -2166.7365 -0.049366589 -0.12751666 -0.023374666 0.002791556 -2166.7365 0 176600 -2166.7365 -2166.7365 -0.037862226 0.0065960364 -0.048728091 -0.071454624 -2166.7365 0 176668 -2166.7365 -2166.7365 -0.006667168 -0.0066600551 0.00085926578 -0.014200715 -2166.7365 0 Loop time of 1.82744 on 1 procs for 626 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.73554778 -2166.73651302 -2166.73651302 Force two-norm initial, final = 1.81982 0.000105815 Force max component initial, final = 1.68124 5.32515e-05 Final line search alpha, max atom move = 1 5.32515e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 69.00 Neigh | 0.36091 | 0.36091 | 0.36091 | 0.0 | 19.75 Comm | 0.05958 | 0.05958 | 0.05958 | 0.0 | 3.26 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.1453 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176668 -2166.8129 -2166.8129 -79.071785 68.88249 -46.362251 -259.7356 -2166.8129 0 176700 -2166.8132 -2166.8132 -2.4851547 -1.9538568 -0.20413399 -5.2974733 -2166.8132 0 176800 -2166.8132 -2166.8132 -0.29387405 -0.35962805 -0.32139028 -0.20060384 -2166.8132 0 176900 -2166.8132 -2166.8132 -0.34019745 -0.43036334 0.51813048 -1.1083595 -2166.8132 0 177000 -2166.8132 -2166.8132 -0.083065722 -0.18738253 0.015444055 -0.07725869 -2166.8132 0 177018 -2166.8132 -2166.8132 0.017683728 0.042204263 -0.052680667 0.063527587 -2166.8132 0 Loop time of 1.04123 on 1 procs for 350 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 = -2166.81285832 -2166.81321725 -2166.81321725 Force two-norm initial, final = 1.04269 0.00044363 Force max component initial, final = 0.974029 0.000238235 Final line search alpha, max atom move = 1 0.000238235 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76148 | 0.76148 | 0.76148 | 0.0 | 73.13 Neigh | 0.19687 | 0.19687 | 0.19687 | 0.0 | 18.91 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.40 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.03 Other | | 0.05748 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177018 -2167.0753 -2167.0753 -376.51298 191.23786 -303.03267 -1017.7441 -2167.0753 0 177100 -2167.08 -2167.08 26.749755 14.779412 23.992333 41.477521 -2167.08 0 177200 -2167.0802 -2167.0802 18.028419 49.98363 -20.181762 24.28339 -2167.0802 0 177300 -2167.0802 -2167.0802 -1.0368364 -2.3630917 -1.0763656 0.328948 -2167.0802 0 177400 -2167.0802 -2167.0802 -0.5243451 -0.73251118 -0.7476987 -0.092825423 -2167.0802 0 177500 -2167.0802 -2167.0802 -0.018957946 0.35597169 -0.030574606 -0.38227092 -2167.0802 0 177600 -2167.0802 -2167.0802 -0.061660886 -0.051984207 -0.10163438 -0.031364074 -2167.0802 0 177700 -2167.0802 -2167.0802 0.041028902 -0.0712131 0.030066464 0.16423334 -2167.0802 0 177800 -2167.0802 -2167.0802 0.0025601295 0.019617083 0.013609553 -0.025546248 -2167.0802 0 177900 -2167.0802 -2167.0802 0.0066040335 0.026907409 0.010227218 -0.017322526 -2167.0802 0 178000 -2167.0802 -2167.0802 0.0064272955 0.027045834 -0.0034208909 -0.004343057 -2167.0802 0 178100 -2167.0802 -2167.0802 -0.0096657035 -0.01995124 -0.038323152 0.029277282 -2167.0802 0 178200 -2167.0802 -2167.0802 -0.00050573754 -0.00062491077 -0.00016880906 -0.00072349279 -2167.0802 0 178300 -2167.0802 -2167.0802 -4.0180743e-05 -2.6926964e-05 -6.1341435e-05 -3.227383e-05 -2167.0802 0 178400 -2167.0802 -2167.0802 -5.1765027e-05 -4.9937916e-05 -1.3311769e-05 -9.2045394e-05 -2167.0802 0 178500 -2167.0802 -2167.0802 7.0875003e-07 1.2485042e-06 7.3436644e-07 1.4337945e-07 -2167.0802 0 178507 -2167.0802 -2167.0802 -1.6174641e-08 -2.8803958e-08 -2.6547883e-08 6.8279182e-09 -2167.0802 0 Loop time of 4.23902 on 1 procs for 1489 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 = -2167.07527887 -2167.0801868 -2167.0801868 Force two-norm initial, final = 4.11126 2.8687e-10 Force max component initial, final = 3.81654 1.08003e-10 Final line search alpha, max atom move = 1 1.08003e-10 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2102 | 3.2102 | 3.2102 | 0.0 | 75.73 Neigh | 0.51565 | 0.51565 | 0.51565 | 0.0 | 12.16 Comm | 0.18561 | 0.18561 | 0.18561 | 0.0 | 4.38 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.04 Other | | 0.3256 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 282 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178507 -2167.5163 -2167.5163 -581.45191 396.51839 -496.94592 -1643.9282 -2167.5163 0 178600 -2167.5296 -2167.5296 -62.463654 -151.82187 20.450192 -56.019279 -2167.5296 0 178700 -2167.5298 -2167.5298 1.2207842 5.8458687 1.9505149 -4.1340309 -2167.5298 0 178800 -2167.5298 -2167.5298 -2.4502451 -2.6647738 -0.84510021 -3.8408614 -2167.5298 0 178900 -2167.5298 -2167.5298 -0.0021408733 0.11701202 -0.78577686 0.66234222 -2167.5298 0 179000 -2167.5298 -2167.5298 0.49721291 0.2310882 0.28735734 0.97319319 -2167.5298 0 179100 -2167.5298 -2167.5298 -0.12829934 -0.36609961 0.12683472 -0.14563313 -2167.5298 0 179200 -2167.5298 -2167.5298 -0.071644639 -0.28915361 0.097846063 -0.023626375 -2167.5298 0 179300 -2167.5298 -2167.5298 0.22149365 0.20275977 0.40757719 0.054143987 -2167.5298 0 179400 -2167.5298 -2167.5298 0.035737948 -0.062527037 0.052113674 0.11762721 -2167.5298 0 179500 -2167.5298 -2167.5298 -0.061666069 -0.044026161 -0.047533338 -0.093438709 -2167.5298 0 179600 -2167.5298 -2167.5298 0.026695359 -0.063102442 0.0042707627 0.13891775 -2167.5298 0 179700 -2167.5298 -2167.5298 0.0018487074 0.016443893 -0.0089029338 -0.0019948366 -2167.5298 0 179800 -2167.5298 -2167.5298 -0.0005555599 -0.00096776142 -3.1390142e-05 -0.00066752814 -2167.5298 0 179900 -2167.5298 -2167.5298 -9.6534037e-05 -0.00010177613 -8.0476235e-06 -0.00017977835 -2167.5298 0 180000 -2167.5298 -2167.5298 6.5541131e-07 1.9503038e-05 -1.8743138e-05 1.2063337e-06 -2167.5298 0 180043 -2167.5298 -2167.5298 6.7409529e-07 -9.0440846e-07 -6.5717024e-07 3.5838646e-06 -2167.5298 0 Loop time of 4.2623 on 1 procs for 1536 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 = -2167.51629835 -2167.52983409 -2167.52983409 Force two-norm initial, final = 6.71907 1.41254e-08 Force max component initial, final = 6.16416 1.34385e-08 Final line search alpha, max atom move = 1 1.34385e-08 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1051 | 3.1051 | 3.1051 | 0.0 | 72.85 Neigh | 0.61945 | 0.61945 | 0.61945 | 0.0 | 14.53 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 3.41 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 0.04 Other | | 0.3902 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 302 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180043 -2168.1201 -2168.1201 -817.21173 498.9178 -707.01957 -2243.5334 -2168.1201 0 180100 -2168.1444 -2168.1444 -15.155008 0.91854657 95.394193 -141.77777 -2168.1444 0 180200 -2168.1452 -2168.1452 -5.7563346 9.3073397 0.75717609 -27.33352 -2168.1452 0 180300 -2168.1454 -2168.1454 -0.4389085 0.42114113 -0.95501342 -0.78285322 -2168.1454 0 180400 -2168.1454 -2168.1454 -0.34443112 -0.46990776 0.43960477 -1.0029904 -2168.1454 0 180500 -2168.1454 -2168.1454 -0.99809589 -1.3915569 -0.76678025 -0.83595048 -2168.1454 0 180600 -2168.1454 -2168.1454 -0.03215591 -0.037856211 -0.014230797 -0.044380723 -2168.1454 0 180700 -2168.1454 -2168.1454 -0.0062138635 0.0021488934 -0.015137093 -0.0056533903 -2168.1454 0 180776 -2168.1454 -2168.1454 -0.0011362121 0.0077374451 -0.0075693083 -0.003576773 -2168.1454 0 Loop time of 2.06699 on 1 procs for 733 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 = -2168.12006236 -2168.14543671 -2168.14543671 Force two-norm initial, final = 9.16384 4.33765e-05 Force max component initial, final = 8.41123 2.90007e-05 Final line search alpha, max atom move = 1 2.90007e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 62.66 Neigh | 0.53154 | 0.53154 | 0.53154 | 0.0 | 25.72 Comm | 0.086367 | 0.086367 | 0.086367 | 0.0 | 4.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.153 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 322 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180776 -2168.8578 -2168.8578 -962.65235 671.85024 -896.4589 -2663.3484 -2168.8578 0 180800 -2168.8903 -2168.8903 -763.71659 -683.5918 -1192.6065 -414.9515 -2168.8903 0 180900 -2168.8945 -2168.8945 -36.358668 -72.143471 22.104111 -59.036645 -2168.8945 0 181000 -2168.8949 -2168.8949 -2.4621918 -5.9873497 -0.89269532 -0.50653022 -2168.8949 0 181100 -2168.8949 -2168.8949 -0.49413539 -1.0773567 -0.17884399 -0.22620551 -2168.8949 0 181200 -2168.8949 -2168.8949 -0.10968375 -0.14657335 -0.10441803 -0.078059876 -2168.8949 0 181300 -2168.8949 -2168.8949 -0.0098197969 0.045548667 -0.036609097 -0.038398961 -2168.8949 0 181375 -2168.8949 -2168.8949 -0.10645879 0.015048694 -0.27506155 -0.059363524 -2168.8949 0 Loop time of 2.42685 on 1 procs for 599 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 = -2168.85775543 -2168.89488982 -2168.89488982 Force two-norm initial, final = 11.0096 0.00110531 Force max component initial, final = 9.98312 0.00103083 Final line search alpha, max atom move = 1 0.00103083 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 58.11 Neigh | 0.59451 | 0.59451 | 0.59451 | 0.0 | 24.50 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 6.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.2691 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 336 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181375 -2169.6734 -2169.6734 -1066.2873 816.14651 -1084.0644 -2930.9441 -2169.6734 0 181400 -2169.7124 -2169.7124 486.91632 386.35042 924.56676 149.83179 -2169.7124 0 181500 -2169.7178 -2169.7178 -1.0262468 -58.909479 69.051861 -13.221122 -2169.7178 0 181600 -2169.718 -2169.718 -0.20207993 -7.4336213 1.3895635 5.437818 -2169.718 0 181700 -2169.718 -2169.718 -6.378552 -1.3489574 -4.0641464 -13.722552 -2169.718 0 181800 -2169.718 -2169.718 -0.20404947 -0.26576975 -0.25103458 -0.095344077 -2169.718 0 181900 -2169.718 -2169.718 -0.20597029 -0.89977798 0.2637169 0.018150207 -2169.718 0 182000 -2169.718 -2169.718 0.21792337 -0.048000193 0.37973105 0.32203924 -2169.718 0 182100 -2169.718 -2169.718 -1.1543975e-05 0.002120803 0.0040045346 -0.0061599695 -2169.718 0 182200 -2169.718 -2169.718 -3.1368268e-06 2.8599292e-06 -0.00021082383 0.00019855342 -2169.718 0 182239 -2169.718 -2169.718 8.3143202e-07 1.7839095e-07 4.0277918e-07 1.9131259e-06 -2169.718 0 Loop time of 2.22624 on 1 procs for 864 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 = -2169.67338532 -2169.71798677 -2169.71798677 Force two-norm initial, final = 12.2949 8.37737e-09 Force max component initial, final = 10.9835 7.16967e-09 Final line search alpha, max atom move = 1 7.16967e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 61.70 Neigh | 0.61744 | 0.61744 | 0.61744 | 0.0 | 27.73 Comm | 0.070779 | 0.070779 | 0.070779 | 0.0 | 3.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.05 Other | | 0.163 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 333 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182239 -2170.4705 -2170.4705 -1015.6152 1000.2159 -1238.4087 -2808.6529 -2170.4705 0 182300 -2170.5101 -2170.5101 -148.05951 -45.312747 -110.53894 -288.32685 -2170.5101 0 182400 -2170.5119 -2170.5119 -3.8485166 27.541557 -53.950915 14.863808 -2170.5119 0 182500 -2170.5122 -2170.5122 -0.71884654 -1.3044438 -1.1824526 0.33035673 -2170.5122 0 182600 -2170.5122 -2170.5122 0.17613502 1.5856814 0.28823887 -1.3455152 -2170.5122 0 182700 -2170.5122 -2170.5122 0.10564259 0.21445372 0.1125201 -0.010046054 -2170.5122 0 182800 -2170.5122 -2170.5122 0.22120205 0.31329881 0.46607531 -0.11576798 -2170.5122 0 182900 -2170.5122 -2170.5122 -0.029993832 -0.062781824 0.0082609607 -0.035460633 -2170.5122 0 183000 -2170.5122 -2170.5122 0.02460206 0.012182346 0.038108131 0.023515701 -2170.5122 0 183100 -2170.5122 -2170.5122 6.6806163e-06 -5.4732958e-05 -0.00010623642 0.00018101123 -2170.5122 0 183200 -2170.5122 -2170.5122 -1.1416609e-08 -1.5122624e-07 -7.0895704e-08 1.8787211e-07 -2170.5122 0 183282 -2170.5122 -2170.5122 7.8043046e-08 4.7524649e-07 -1.0096298e-07 -1.4015437e-07 -2170.5122 0 Loop time of 2.84477 on 1 procs for 1043 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.47050858 -2170.51219813 -2170.51219813 Force two-norm initial, final = 12.2736 1.92587e-09 Force max component initial, final = 10.5225 1.77971e-09 Final line search alpha, max atom move = 1 1.77971e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0369 | 2.0369 | 2.0369 | 0.0 | 71.60 Neigh | 0.48675 | 0.48675 | 0.48675 | 0.0 | 17.11 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 3.84 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.04 Other | | 0.2105 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 375 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183282 -2171.0966 -2171.0966 -768.6261 1169.8564 -1339.7165 -2136.0183 -2171.0966 0 183300 -2171.1157 -2171.1157 216.80061 510.89425 -160.29471 299.80229 -2171.1157 0 183400 -2171.1216 -2171.1216 -42.60664 -64.019101 -69.182813 5.3819936 -2171.1216 0 183500 -2171.1218 -2171.1218 -1.9447784 3.8716751 -12.439376 2.7333656 -2171.1218 0 183600 -2171.1219 -2171.1219 0.64910104 1.2326093 1.0985736 -0.38387977 -2171.1219 0 183700 -2171.1219 -2171.1219 -1.229342 -0.93583797 -2.5482364 -0.20395148 -2171.1219 0 183800 -2171.1219 -2171.1219 3.0619157 2.8679773 4.2377932 2.0799767 -2171.1219 0 183895 -2171.1219 -2171.1219 0.13875674 0.21214727 -0.2326037 0.43672666 -2171.1219 0 Loop time of 1.39812 on 1 procs for 613 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 = -2171.09655979 -2171.12186108 -2171.12186108 Force two-norm initial, final = 10.5368 0.00203333 Force max component initial, final = 8.00053 0.00163587 Final line search alpha, max atom move = 1 0.00163587 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80972 | 0.80972 | 0.80972 | 0.0 | 57.92 Neigh | 0.42979 | 0.42979 | 0.42979 | 0.0 | 30.74 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 4.13 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.1001 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 360 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183895 -2171.3503 -2171.3503 -285.02315 1333.0525 -1339.8605 -848.26144 -2171.3503 0 183900 -2171.352 -2171.352 -194.5912 310.28393 -939.98131 45.92378 -2171.352 0 184000 -2171.3551 -2171.3551 -1.0930435 7.0710643 -3.7206384 -6.6295565 -2171.3551 0 184100 -2171.3552 -2171.3552 -1.0396773 0.76218853 -1.913503 -1.9677175 -2171.3552 0 184200 -2171.3552 -2171.3552 -0.26550164 0.99989473 -0.8373668 -0.95903286 -2171.3552 0 184300 -2171.3552 -2171.3552 -0.87329087 -0.31183163 -1.4099721 -0.89806887 -2171.3552 0 184400 -2171.3552 -2171.3552 0.11176911 0.042335368 0.13247568 0.16049629 -2171.3552 0 184450 -2171.3552 -2171.3552 0.029878577 0.064132831 0.029489846 -0.0039869469 -2171.3552 0 Loop time of 1.1402 on 1 procs for 555 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 = -2171.35026088 -2171.35521806 -2171.35521806 Force two-norm initial, final = 7.78524 0.000353839 Force max component initial, final = 5.0176 0.000240095 Final line search alpha, max atom move = 1 0.000240095 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7209 | 0.7209 | 0.7209 | 0.0 | 63.23 Neigh | 0.28219 | 0.28219 | 0.28219 | 0.0 | 24.75 Comm | 0.046479 | 0.046479 | 0.046479 | 0.0 | 4.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.08985 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 236 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184450 -2171.0405 -2171.0405 420.72311 1392.1824 -1229.0013 1098.9882 -2171.0405 0 184500 -2171.0471 -2171.0471 4.5023056 -4.0021869 40.472892 -22.963788 -2171.0471 0 184600 -2171.0475 -2171.0475 -24.571647 -95.269985 10.89637 10.658673 -2171.0475 0 184700 -2171.0475 -2171.0475 0.23846762 0.45855798 0.035963967 0.22088091 -2171.0475 0 184800 -2171.0475 -2171.0475 0.28136007 -0.31574019 0.89346096 0.26635943 -2171.0475 0 184900 -2171.0475 -2171.0475 0.00057212749 -0.00075599893 -0.0024092028 0.0048815842 -2171.0475 0 185000 -2171.0475 -2171.0475 5.5797422e-05 0.00053864079 -0.0025273273 0.0021560788 -2171.0475 0 185100 -2171.0475 -2171.0475 -0.0016616574 -0.0014395138 5.7633872e-05 -0.0036030922 -2171.0475 0 185148 -2171.0475 -2171.0475 -6.7032932e-06 -6.709039e-05 -0.00011280741 0.00015978792 -2171.0475 0 Loop time of 2.20254 on 1 procs for 698 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 = -2171.04049129 -2171.04748336 -2171.04748336 Force two-norm initial, final = 8.12405 1.73186e-06 Force max component initial, final = 5.2132 5.98332e-07 Final line search alpha, max atom move = 1 5.98332e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 66.35 Neigh | 0.44704 | 0.44704 | 0.44704 | 0.0 | 20.30 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 4.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.04 Other | | 0.1861 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 232 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185148 -2170.0969 -2170.0969 1266.7001 1333.4742 -994.69981 3461.3259 -2170.0969 0 185200 -2170.1503 -2170.1503 -114.15641 83.528918 -543.98932 117.99118 -2170.1503 0 185300 -2170.1529 -2170.1529 1.6860719 29.822559 -14.339435 -10.424908 -2170.1529 0 185400 -2170.1531 -2170.1531 1.4114387 -2.7973097 6.0383344 0.99329159 -2170.1531 0 185500 -2170.1531 -2170.1531 -9.9784981 -14.192705 -9.3292675 -6.4135222 -2170.1531 0 185600 -2170.1531 -2170.1531 0.085256466 0.84382935 -2.3727294 1.7846695 -2170.1531 0 185700 -2170.1531 -2170.1531 -0.086549892 0.134826 -0.59080459 0.19632892 -2170.1531 0 185800 -2170.1531 -2170.1531 -0.32952934 -0.41920217 -0.43059777 -0.13878806 -2170.1531 0 185900 -2170.1531 -2170.1531 -0.12931045 -0.017302805 -0.14397911 -0.22664944 -2170.1531 0 185978 -2170.1531 -2170.1531 -0.001500447 0.0017532131 0.0094247521 -0.015679306 -2170.1531 0 Loop time of 2.39625 on 1 procs for 830 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 = -2170.0968568 -2170.15310837 -2170.15310837 Force two-norm initial, final = 14.6172 0.000163271 Force max component initial, final = 12.9625 5.87139e-05 Final line search alpha, max atom move = 1 5.87139e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 59.76 Neigh | 0.68708 | 0.68708 | 0.68708 | 0.0 | 28.67 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 4.64 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.165 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 428 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185978 -2168.6434 -2168.6434 1985.3272 1116.9499 -710.26805 5549.2998 -2168.6434 0 186000 -2168.7619 -2168.7619 -385.13753 360.67544 -2067.235 551.14701 -2168.7619 0 186100 -2168.7795 -2168.7795 -64.274668 -183.44185 69.009888 -78.39204 -2168.7795 0 186200 -2168.7805 -2168.7805 -10.788841 -47.145426 27.479192 -12.700289 -2168.7805 0 186300 -2168.7806 -2168.7806 0.24598512 -0.66989679 1.5142133 -0.10636118 -2168.7806 0 186400 -2168.7806 -2168.7806 3.2967107 4.2890969 1.0051931 4.5958422 -2168.7806 0 186500 -2168.7806 -2168.7806 -0.072035495 0.24003748 -0.33770105 -0.11844292 -2168.7806 0 186600 -2168.7806 -2168.7806 0.094521264 -0.045099041 0.43729304 -0.10863021 -2168.7806 0 186700 -2168.7806 -2168.7806 -0.0070561074 -0.040646271 -0.061268399 0.080746348 -2168.7806 0 186789 -2168.7806 -2168.7806 0.00022002646 0.0027474805 3.7057925e-05 -0.0021244591 -2168.7806 0 Loop time of 2.65018 on 1 procs for 811 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 = -2168.64342825 -2168.78063189 -2168.78063189 Force two-norm initial, final = 21.7803 1.7367e-05 Force max component initial, final = 20.7876 1.02965e-05 Final line search alpha, max atom move = 1 1.02965e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 66.71 Neigh | 0.53286 | 0.53286 | 0.53286 | 0.0 | 20.11 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 6.23 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.1832 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 416 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186789 -2166.9204 -2166.9204 2486.6546 811.52059 -441.35195 7089.7953 -2166.9204 0 186800 -2167.0858 -2167.0858 -2779.0748 -2880.1731 -3323.4649 -2133.5864 -2167.0858 0 186900 -2167.1263 -2167.1263 15.630352 96.720323 -216.00232 166.17306 -2167.1263 0 187000 -2167.1294 -2167.1294 25.342494 100.77345 -77.671437 52.925468 -2167.1294 0 187100 -2167.1296 -2167.1296 -23.932 -14.01723 -25.977134 -31.801636 -2167.1296 0 187200 -2167.1296 -2167.1296 -0.14636189 9.0170042 -15.771985 6.3158948 -2167.1296 0 187300 -2167.1296 -2167.1296 -0.21894517 1.2988358 -0.47343085 -1.4822405 -2167.1296 0 187400 -2167.1296 -2167.1296 -0.0058648672 -0.10627555 0.041597127 0.047083826 -2167.1296 0 187500 -2167.1296 -2167.1296 0.073434403 0.014965739 -0.016361354 0.22169882 -2167.1296 0 187600 -2167.1296 -2167.1296 0.07308596 -0.2079731 0.15083376 0.27639722 -2167.1296 0 187700 -2167.1296 -2167.1296 0.059676051 0.130026 -0.10609933 0.15510148 -2167.1296 0 187800 -2167.1296 -2167.1296 0.061599061 0.013727038 -0.115662 0.28673214 -2167.1296 0 187900 -2167.1296 -2167.1296 0.09307752 0.85142539 -0.043915392 -0.52827743 -2167.1296 0 188000 -2167.1296 -2167.1296 0.0046869062 0.0078125055 -0.0072416395 0.013489853 -2167.1296 0 188073 -2167.1296 -2167.1296 -0.0026049966 -0.0045990181 -0.0039843685 0.00076839683 -2167.1296 0 Loop time of 4.40612 on 1 procs for 1284 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 = -2166.92044351 -2167.1296256 -2167.1296256 Force two-norm initial, final = 27.3048 2.65731e-05 Force max component initial, final = 26.5694 1.72459e-05 Final line search alpha, max atom move = 1 1.72459e-05 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8739 | 2.8739 | 2.8739 | 0.0 | 65.22 Neigh | 0.90615 | 0.90615 | 0.90615 | 0.0 | 20.57 Comm | 0.20787 | 0.20787 | 0.20787 | 0.0 | 4.72 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.03 Other | | 0.4166 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 510 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188073 -2165.1538 -2165.1538 2631.1115 445.28864 -245.55345 7693.5994 -2165.1538 0 188100 -2165.3656 -2165.3656 136.43732 -29.240137 353.15687 85.395244 -2165.3656 0 188200 -2165.392 -2165.392 -88.011803 -168.73593 0.2228874 -95.522364 -2165.392 0 188300 -2165.3938 -2165.3938 -28.988229 24.479053 -125.21738 13.773642 -2165.3938 0 188400 -2165.3939 -2165.3939 0.72045688 8.4256684 0.75738572 -7.0216834 -2165.3939 0 188500 -2165.394 -2165.394 0.82318463 -0.17659126 -0.073239133 2.7193843 -2165.394 0 188600 -2165.394 -2165.394 -1.1566369 -0.71242139 -1.9104968 -0.84699245 -2165.394 0 188700 -2165.394 -2165.394 -0.50668065 -1.0290435 -0.31982088 -0.17117754 -2165.394 0 188724 -2165.394 -2165.394 -0.10983774 -0.26944354 -0.12099665 0.060926967 -2165.394 0 Loop time of 2.09272 on 1 procs for 651 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 = -2165.15380704 -2165.39395411 -2165.39395411 Force two-norm initial, final = 29.4601 0.00129792 Force max component initial, final = 28.8478 0.00101102 Final line search alpha, max atom move = 1 0.00101102 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 57.93 Neigh | 0.65634 | 0.65634 | 0.65634 | 0.0 | 31.36 Comm | 0.088521 | 0.088521 | 0.088521 | 0.0 | 4.23 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.03 Other | | 0.1347 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 446 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188724 -2163.4798 -2163.4798 2556.4656 109.24226 -110.98093 7671.1355 -2163.4798 0 188800 -2163.7083 -2163.7083 -9.4368213 124.3657 -95.203168 -57.473 -2163.7083 0 188900 -2163.7138 -2163.7138 -18.98407 -36.930302 -42.807579 22.785673 -2163.7138 0 189000 -2163.7139 -2163.7139 18.978713 24.230378 9.2289103 23.476851 -2163.7139 0 189100 -2163.714 -2163.714 -6.6061312 -17.56744 -2.1233856 -0.12756792 -2163.714 0 189200 -2163.714 -2163.714 -0.27842772 -0.53069224 -0.12787892 -0.176712 -2163.714 0 189300 -2163.714 -2163.714 -0.34689688 -0.039628505 -1.0131044 0.012042215 -2163.714 0 189400 -2163.714 -2163.714 -0.026780975 0.20944843 -0.188865 -0.10092635 -2163.714 0 189500 -2163.714 -2163.714 0.0053662741 0.009944936 0.001932124 0.0042217623 -2163.714 0 189576 -2163.714 -2163.714 0.0027163293 0.015267788 -0.0055410449 -0.0015777551 -2163.714 0 Loop time of 1.76033 on 1 procs for 852 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 = -2163.47980414 -2163.7139904 -2163.7139904 Force two-norm initial, final = 29.3204 6.21158e-05 Force max component initial, final = 28.7807 5.73236e-05 Final line search alpha, max atom move = 1 5.73236e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 61.08 Neigh | 0.47671 | 0.47671 | 0.47671 | 0.0 | 27.08 Comm | 0.067773 | 0.067773 | 0.067773 | 0.0 | 3.85 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.1396 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 406 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189576 -2161.9656 -2161.9656 2388.2238 -60.374713 -30.317301 7255.3635 -2161.9656 0 189600 -2162.1467 -2162.1467 58.362014 36.296735 30.421967 108.36734 -2162.1467 0 189700 -2162.1709 -2162.1709 46.726019 177.50053 -74.435535 37.113062 -2162.1709 0 189800 -2162.1715 -2162.1715 -1.9882569 2.0513323 -1.338889 -6.6772141 -2162.1715 0 189900 -2162.1715 -2162.1715 -1.6546835 5.1090945 -8.7597546 -1.3133904 -2162.1715 0 190000 -2162.1715 -2162.1715 -1.2229158 -0.49948415 -1.5989271 -1.5703362 -2162.1715 0 190100 -2162.1715 -2162.1715 -0.22440154 2.6191196 3.4873123 -6.7796366 -2162.1715 0 190200 -2162.1715 -2162.1715 -0.15564066 -0.21734136 -0.41972998 0.17014937 -2162.1715 0 190300 -2162.1715 -2162.1715 -0.00035447298 -0.0062415788 -0.00074252801 0.0059206879 -2162.1715 0 190400 -2162.1715 -2162.1715 -0.0003200367 -0.00043029028 2.7137633e-05 -0.00055695744 -2162.1715 0 190500 -2162.1715 -2162.1715 -1.1035507e-05 -4.6152578e-05 0.0001200069 -0.00010696085 -2162.1715 0 190600 -2162.1715 -2162.1715 1.6128276e-07 5.6017434e-07 2.6973738e-06 -2.7736998e-06 -2162.1715 0 190700 -2162.1715 -2162.1715 -2.2505705e-08 2.0130362e-08 -3.8976731e-08 -4.8670745e-08 -2162.1715 0 190725 -2162.1715 -2162.1715 -4.4309794e-09 -1.7221803e-08 -4.0944056e-09 8.0232704e-09 -2162.1715 0 Loop time of 3.88194 on 1 procs for 1149 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.96564982 -2162.1715209 -2162.1715209 Force two-norm initial, final = 27.7245 1.44797e-10 Force max component initial, final = 27.2373 6.46966e-11 Final line search alpha, max atom move = 1 6.46966e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4454 | 2.4454 | 2.4454 | 0.0 | 62.99 Neigh | 0.94291 | 0.94291 | 0.94291 | 0.0 | 24.29 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 3.23 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.04 Other | | 0.3664 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 502 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190725 -2160.6354 -2160.6354 2130.9399 -196.99121 4.7696678 6585.0414 -2160.6354 0 190800 -2160.7999 -2160.7999 26.314991 -29.827056 43.581848 65.190181 -2160.7999 0 190900 -2160.8038 -2160.8038 -0.41977629 -19.353653 141.89465 -123.80032 -2160.8038 0 191000 -2160.804 -2160.804 -1.634258 -4.0488334 1.6213828 -2.4753234 -2160.804 0 191100 -2160.804 -2160.804 -0.73890682 2.0154841 -2.3226895 -1.9095151 -2160.804 0 191200 -2160.804 -2160.804 -0.48218811 0.2485493 -0.71232019 -0.98279344 -2160.804 0 191300 -2160.804 -2160.804 -0.46764602 -1.1742548 -0.54872021 0.320037 -2160.804 0 191400 -2160.804 -2160.804 0.020778886 -0.051016143 0.090041728 0.023311074 -2160.804 0 191470 -2160.804 -2160.804 -0.0043253404 0.012936684 -0.0012362798 -0.024676426 -2160.804 0 Loop time of 2.92201 on 1 procs for 745 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 = -2160.6353565 -2160.80401012 -2160.80401012 Force two-norm initial, final = 25.171 0.000145103 Force max component initial, final = 24.7353 9.26899e-05 Final line search alpha, max atom move = 1 9.26899e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7453 | 1.7453 | 1.7453 | 0.0 | 59.73 Neigh | 0.75844 | 0.75844 | 0.75844 | 0.0 | 25.96 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 6.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.03 Other | | 0.2191 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 432 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191470 -2159.4972 -2159.4972 1848.4376 -249.25825 34.499935 5760.0711 -2159.4972 0 191500 -2159.6144 -2159.6144 72.769559 286.75118 1.836162 -70.278665 -2159.6144 0 191600 -2159.6264 -2159.6264 -12.616093 16.694571 -28.166358 -26.376492 -2159.6264 0 191700 -2159.6265 -2159.6265 -1.3944933 -11.578984 -3.1601408 10.555645 -2159.6265 0 191800 -2159.6265 -2159.6265 2.3040692 15.515255 -9.2885228 0.68547493 -2159.6265 0 191900 -2159.6265 -2159.6265 0.071464689 0.058011787 0.016740407 0.13964187 -2159.6265 0 192000 -2159.6265 -2159.6265 0.016212825 0.14859769 -0.043769868 -0.05618935 -2159.6265 0 192100 -2159.6265 -2159.6265 0.12740138 0.073929851 0.079710455 0.22856383 -2159.6265 0 192200 -2159.6265 -2159.6265 0.034329687 0.073798833 0.0086153184 0.02057491 -2159.6265 0 192284 -2159.6265 -2159.6265 -0.00097406183 -0.022760216 -0.022969114 0.042807145 -2159.6265 0 Loop time of 2.20133 on 1 procs for 814 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 = -2159.49717334 -2159.62651729 -2159.62651729 Force two-norm initial, final = 22.0308 0.000266368 Force max component initial, final = 21.6484 0.000160883 Final line search alpha, max atom move = 1 0.000160883 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 61.03 Neigh | 0.61735 | 0.61735 | 0.61735 | 0.0 | 28.04 Comm | 0.085307 | 0.085307 | 0.085307 | 0.0 | 3.88 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.154 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 388 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192284 -2158.5421 -2158.5421 1522.4563 -318.91633 22.253991 4864.0313 -2158.5421 0 192300 -2158.6203 -2158.6203 -1702.4687 -1829.3206 -1802.3006 -1475.7851 -2158.6203 0 192400 -2158.6357 -2158.6357 6.5682753 0.7842917 10.179752 8.7407824 -2158.6357 0 192500 -2158.6358 -2158.6358 10.190537 2.3724763 -2.9645254 31.163661 -2158.6358 0 192600 -2158.6358 -2158.6358 0.82401875 -0.97691028 1.2852916 2.1636749 -2158.6358 0 192700 -2158.6358 -2158.6358 0.4310496 -0.48612702 1.1482318 0.63104407 -2158.6358 0 192800 -2158.6359 -2158.6359 0.058085564 0.11041578 -0.0063939415 0.070234851 -2158.6359 0 192900 -2158.6359 -2158.6359 0.17049352 0.32684915 -0.0016434783 0.18627488 -2158.6359 0 192949 -2158.6359 -2158.6359 0.069613148 0.092354315 0.098798722 0.017686408 -2158.6359 0 Loop time of 1.9282 on 1 procs for 665 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 = -2158.54214502 -2158.63585014 -2158.63585014 Force two-norm initial, final = 18.6301 0.000536147 Force max component initial, final = 18.2898 0.000371645 Final line search alpha, max atom move = 1 0.000371645 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99699 | 0.99699 | 0.99699 | 0.0 | 51.71 Neigh | 0.67967 | 0.67967 | 0.67967 | 0.0 | 35.25 Comm | 0.077883 | 0.077883 | 0.077883 | 0.0 | 4.04 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.015611 | 0.015611 | 0.015611 | 0.0 | 0.81 Other | | 0.1579 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 422 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192949 -2157.7619 -2157.7619 1242.56 -302.14038 28.469552 4001.3508 -2157.7619 0 193000 -2157.8226 -2157.8226 17.832117 64.575805 60.632527 -71.711981 -2157.8226 0 193100 -2157.8257 -2157.8257 15.677479 60.460857 -40.054489 26.626069 -2157.8257 0 193200 -2157.826 -2157.826 -0.64392991 -0.19187684 -1.0700488 -0.6698641 -2157.826 0 193300 -2157.826 -2157.826 -0.051183513 -0.49367609 -0.14072897 0.48085452 -2157.826 0 193400 -2157.826 -2157.826 -0.70622623 0.23407514 -1.0678916 -1.2848622 -2157.826 0 193500 -2157.826 -2157.826 -1.6055388 -2.4756997 -3.9505728 1.609656 -2157.826 0 193600 -2157.826 -2157.826 -0.019142273 -0.069813471 0.018237257 -0.0058506042 -2157.826 0 193700 -2157.826 -2157.826 -0.042895326 -0.046271877 -0.029478744 -0.052935356 -2157.826 0 193800 -2157.826 -2157.826 0.00014517913 -0.00091752217 0.0030445698 -0.0016915103 -2157.826 0 193900 -2157.826 -2157.826 -5.8293828e-06 0.00078123484 -0.0011907339 0.00039201096 -2157.826 0 194000 -2157.826 -2157.826 -0.00097017197 -0.00093654692 -0.0015725031 -0.00040146588 -2157.826 0 194100 -2157.826 -2157.826 6.2444601e-06 7.675758e-06 5.3160469e-06 5.7415753e-06 -2157.826 0 194200 -2157.826 -2157.826 8.5876503e-09 1.1445001e-08 -8.36094e-11 1.4401559e-08 -2157.826 0 194225 -2157.826 -2157.826 3.9580588e-08 7.6567299e-08 3.4251083e-08 7.923381e-09 -2157.826 0 Loop time of 3.84256 on 1 procs for 1276 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 = -2157.76193785 -2157.82601684 -2157.82601684 Force two-norm initial, final = 15.3381 3.17873e-10 Force max component initial, final = 15.0523 2.88145e-10 Final line search alpha, max atom move = 1 2.88145e-10 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9414 | 2.9414 | 2.9414 | 0.0 | 76.55 Neigh | 0.40871 | 0.40871 | 0.40871 | 0.0 | 10.64 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 3.93 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.04 Other | | 0.3397 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 364 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194225 -2157.1472 -2157.1472 976.20833 -268.8945 33.473483 3164.046 -2157.1472 0 194300 -2157.1869 -2157.1869 -37.59675 -201.27582 129.05105 -40.565479 -2157.1869 0 194400 -2157.1877 -2157.1877 -6.4222886 -2.9224034 -9.5881386 -6.7563239 -2157.1877 0 194500 -2157.1877 -2157.1877 -0.40434347 0.14929301 -1.4322428 0.069919368 -2157.1877 0 194600 -2157.1877 -2157.1877 -0.036374095 0.047494282 0.060234524 -0.21685109 -2157.1877 0 194700 -2157.1877 -2157.1877 1.9271836 -0.22284002 2.5568017 3.447589 -2157.1877 0 194800 -2157.1877 -2157.1877 0.0065378117 0.068759736 0.086604084 -0.13575038 -2157.1877 0 194900 -2157.1877 -2157.1877 -0.023950132 0.44798284 0.019317685 -0.53915092 -2157.1877 0 195000 -2157.1877 -2157.1877 0.012452985 0.019110034 0.031558502 -0.01330958 -2157.1877 0 195006 -2157.1877 -2157.1877 -8.5889379e-05 -0.02518817 0.057049983 -0.032119482 -2157.1877 0 Loop time of 1.81892 on 1 procs for 781 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 = -2157.14717296 -2157.18771006 -2157.18771006 Force two-norm initial, final = 12.1384 0.000282581 Force max component initial, final = 11.9068 0.000214743 Final line search alpha, max atom move = 1 0.000214743 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 60.68 Neigh | 0.44018 | 0.44018 | 0.44018 | 0.0 | 24.20 Comm | 0.07691 | 0.07691 | 0.07691 | 0.0 | 4.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.1969 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 320 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195006 -2156.6905 -2156.6905 718.7578 -205.85421 27.377546 2334.7501 -2156.6905 0 195100 -2156.7126 -2156.7126 -147.75206 -241.8445 -112.35058 -89.061092 -2156.7126 0 195200 -2156.7131 -2156.7131 -0.53743054 -1.0204509 0.406187 -0.99802771 -2156.7131 0 195300 -2156.7131 -2156.7131 -0.63522951 -0.36823818 -1.4100563 -0.12739404 -2156.7131 0 195400 -2156.7131 -2156.7131 0.069339112 0.14994724 -0.71686788 0.77493798 -2156.7131 0 195500 -2156.7131 -2156.7131 -0.093761702 -0.091275407 -0.094613862 -0.095395838 -2156.7131 0 195600 -2156.7131 -2156.7131 -0.00079964641 0.026468801 0.011140938 -0.040008678 -2156.7131 0 195700 -2156.7131 -2156.7131 -6.4082844e-06 5.3700771e-05 8.1014265e-05 -0.00015393989 -2156.7131 0 195800 -2156.7131 -2156.7131 9.5105053e-07 1.9060956e-06 -1.2630632e-07 1.0733624e-06 -2156.7131 0 195855 -2156.7131 -2156.7131 3.5140529e-08 5.8732553e-08 1.8239151e-08 2.8449884e-08 -2156.7131 0 Loop time of 2.07852 on 1 procs for 849 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 = -2156.69047418 -2156.7131412 -2156.7131412 Force two-norm initial, final = 8.96186 2.9932e-10 Force max component initial, final = 8.78854 2.21136e-10 Final line search alpha, max atom move = 1 2.21136e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5215 | 1.5215 | 1.5215 | 0.0 | 73.20 Neigh | 0.27671 | 0.27671 | 0.27671 | 0.0 | 13.31 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 5.17 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.016639 | 0.016639 | 0.016639 | 0.0 | 0.80 Other | | 0.1559 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 246 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195855 -2156.3854 -2156.3854 469.32556 -161.36856 7.8467805 1561.4985 -2156.3854 0 195900 -2156.395 -2156.395 10.431188 61.52458 -59.443425 29.212411 -2156.395 0 196000 -2156.3956 -2156.3956 1.298702 0.95266198 1.9097415 1.0337026 -2156.3956 0 196100 -2156.3956 -2156.3956 0.026400068 -2.0663819 1.0712853 1.0742968 -2156.3956 0 196200 -2156.3956 -2156.3956 -0.89759889 -0.51214842 -0.1955143 -1.9851339 -2156.3956 0 196300 -2156.3956 -2156.3956 0.013521936 0.019439271 -0.049224365 0.070350902 -2156.3956 0 196400 -2156.3956 -2156.3956 0.10211958 0.093998066 0.037409435 0.17495125 -2156.3956 0 196464 -2156.3956 -2156.3956 -0.084193102 -0.020314493 -0.075751306 -0.15651351 -2156.3956 0 Loop time of 1.94886 on 1 procs for 609 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 = -2156.38540031 -2156.39559949 -2156.39559949 Force two-norm initial, final = 6.00132 0.000701833 Force max component initial, final = 5.87914 0.000589284 Final line search alpha, max atom move = 1 0.000589284 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 62.46 Neigh | 0.47422 | 0.47422 | 0.47422 | 0.0 | 24.33 Comm | 0.092749 | 0.092749 | 0.092749 | 0.0 | 4.76 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.1638 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 246 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196464 -2156.2271 -2156.2271 244.90329 -59.319457 -3.2430639 797.2724 -2156.2271 0 196500 -2156.2296 -2156.2296 -162.37947 -238.15665 -239.64726 -9.3345165 -2156.2296 0 196600 -2156.2299 -2156.2299 -4.2642329 -1.337304 -10.272114 -1.1832808 -2156.2299 0 196700 -2156.2299 -2156.2299 0.17972732 0.21623557 0.20400116 0.11894521 -2156.2299 0 196800 -2156.2299 -2156.2299 -0.054918795 0.017671357 -0.0332632 -0.14916454 -2156.2299 0 196900 -2156.2299 -2156.2299 0.057493717 0.04437483 0.077553548 0.050552775 -2156.2299 0 197000 -2156.2299 -2156.2299 0.047036756 0.099780586 -0.02539477 0.066724453 -2156.2299 0 197046 -2156.2299 -2156.2299 0.084892582 0.11257946 0.12936105 0.012737227 -2156.2299 0 Loop time of 1.81759 on 1 procs for 582 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 = -2156.22709435 -2156.22985859 -2156.22985859 Force two-norm initial, final = 3.05802 0.000731829 Force max component initial, final = 3.00222 0.000487159 Final line search alpha, max atom move = 1 0.000487159 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 69.77 Neigh | 0.32698 | 0.32698 | 0.32698 | 0.0 | 17.99 Comm | 0.059232 | 0.059232 | 0.059232 | 0.0 | 3.26 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.04 Other | | 0.1624 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 244 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197046 -2156.2142 -2156.2142 38.036023 19.717118 8.2000038 86.190947 -2156.2142 0 197100 -2156.2142 -2156.2142 5.0034171 14.505889 -5.081889 5.586251 -2156.2142 0 197200 -2156.2142 -2156.2142 -0.42512999 -0.18280735 -0.80237638 -0.29020623 -2156.2142 0 197300 -2156.2142 -2156.2142 0.075900395 0.55252181 -0.71089816 0.38607753 -2156.2142 0 197400 -2156.2142 -2156.2142 -0.24558399 -0.27915136 -0.31722256 -0.14037804 -2156.2142 0 197500 -2156.2142 -2156.2142 0.064544765 0.077506 0.14230848 -0.02618018 -2156.2142 0 197600 -2156.2142 -2156.2142 0.021595029 0.011281072 0.072308054 -0.018804039 -2156.2142 0 197700 -2156.2142 -2156.2142 0.02432478 0.063547754 0.049138626 -0.03971204 -2156.2142 0 197800 -2156.2142 -2156.2142 0.0020511472 -0.0040352986 0.0088330351 0.0013557051 -2156.2142 0 197900 -2156.2142 -2156.2142 -0.0042669474 -0.0078969794 -0.0019626232 -0.0029412398 -2156.2142 0 198000 -2156.2142 -2156.2142 0.0012705738 0.0030254751 -0.00031186895 0.0010981152 -2156.2142 0 198100 -2156.2142 -2156.2142 0.0010427827 0.0021987556 0.026386109 -0.025456517 -2156.2142 0 198200 -2156.2142 -2156.2142 -6.1499346e-06 -6.7323943e-06 -6.0189029e-06 -5.6985066e-06 -2156.2142 0 198291 -2156.2142 -2156.2142 -1.9909634e-08 -1.2825376e-08 -2.5138438e-08 -2.1765088e-08 -2156.2142 0 Loop time of 3.8077 on 1 procs for 1245 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 = -2156.21417469 -2156.21420479 -2156.21420479 Force two-norm initial, final = 0.338722 1.4447e-10 Force max component initial, final = 0.324587 9.46699e-11 Final line search alpha, max atom move = 1 9.46699e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0201 | 3.0201 | 3.0201 | 0.0 | 79.32 Neigh | 0.17279 | 0.17279 | 0.17279 | 0.0 | 4.54 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 4.26 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.04 Other | | 0.451 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198291 -2156.3461 -2156.3461 -186.05307 51.024491 5.0436128 -614.22733 -2156.3461 0 198300 -2156.3473 -2156.3473 -56.321627 -196.23752 127.09248 -99.81984 -2156.3473 0 198400 -2156.3478 -2156.3478 -3.4961586 -13.61528 -0.059320832 3.1861247 -2156.3478 0 198500 -2156.3478 -2156.3478 0.68452532 1.4012328 0.60346545 0.048877677 -2156.3478 0 198600 -2156.3478 -2156.3478 -0.23165654 -0.30028818 -0.12627179 -0.26840963 -2156.3478 0 198700 -2156.3478 -2156.3478 0.091419221 0.13829546 0.006485171 0.12947703 -2156.3478 0 198772 -2156.3478 -2156.3478 -0.014807545 -0.028305347 -0.039887815 0.023770526 -2156.3478 0 Loop time of 1.93893 on 1 procs for 481 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 = -2156.34606362 -2156.3477899 -2156.3477899 Force two-norm initial, final = 2.35843 0.000304802 Force max component initial, final = 2.31315 0.000150207 Final line search alpha, max atom move = 1 0.000150207 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 63.76 Neigh | 0.48237 | 0.48237 | 0.48237 | 0.0 | 24.88 Comm | 0.084094 | 0.084094 | 0.084094 | 0.0 | 4.34 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.03 Other | | 0.1355 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198772 -2156.6239 -2156.6239 -405.70694 128.6695 -16.456265 -1329.334 -2156.6239 0 198800 -2156.6307 -2156.6307 -17.743725 -117.89135 83.606397 -18.946219 -2156.6307 0 198900 -2156.6316 -2156.6316 -7.0297012 -44.444087 -65.952378 89.307362 -2156.6316 0 199000 -2156.6318 -2156.6318 3.9481736 -0.71292851 -7.1891584 19.746608 -2156.6318 0 199100 -2156.6318 -2156.6318 0.13601784 1.0340448 -0.3613474 -0.26464383 -2156.6318 0 199200 -2156.6318 -2156.6318 0.091432316 0.15848253 -0.99465885 1.1104733 -2156.6318 0 199288 -2156.6318 -2156.6318 -0.0079958071 0.015651987 -0.044890775 0.0052513669 -2156.6318 0 Loop time of 2.22247 on 1 procs for 516 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 = -2156.62387789 -2156.63178925 -2156.63178925 Force two-norm initial, final = 5.10592 0.000576756 Force max component initial, final = 5.00589 0.000169026 Final line search alpha, max atom move = 1 0.000169026 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 55.27 Neigh | 0.70129 | 0.70129 | 0.70129 | 0.0 | 31.55 Comm | 0.074486 | 0.074486 | 0.074486 | 0.0 | 3.35 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.03 Other | | 0.2175 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 334 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199288 -2157.0519 -2157.0519 -628.25342 155.39171 -25.251267 -2014.9007 -2157.0519 0 199300 -2157.0653 -2157.0653 79.752836 175.532 22.064189 41.662317 -2157.0653 0 199400 -2157.0702 -2157.0702 3.0326301 -9.1763527 20.130731 -1.8564877 -2157.0702 0 199500 -2157.0705 -2157.0705 -0.12100134 0.6084988 -0.5977752 -0.37372762 -2157.0705 0 199600 -2157.0705 -2157.0705 -6.0092746 -7.7653308 -2.7476686 -7.5148245 -2157.0705 0 199700 -2157.0705 -2157.0705 0.25270962 0.299923 0.24639956 0.21180631 -2157.0705 0 199800 -2157.0705 -2157.0705 -0.057643833 -0.24428433 0.066541822 0.0048110103 -2157.0705 0 199900 -2157.0705 -2157.0705 0.0025626237 0.10442661 -0.16189513 0.065156389 -2157.0705 0 199970 -2157.0705 -2157.0705 0.054057334 0.19619929 -0.087683351 0.053656061 -2157.0705 0 Loop time of 2.42463 on 1 procs for 682 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 = -2157.05193207 -2157.07050972 -2157.07050972 Force two-norm initial, final = 7.7262 0.000975157 Force max component initial, final = 7.58654 0.00073857 Final line search alpha, max atom move = 1 0.00073857 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 62.20 Neigh | 0.63263 | 0.63263 | 0.63263 | 0.0 | 26.09 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 4.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03 Other | | 0.1624 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 352 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199970 -2157.6377 -2157.6377 -813.99315 235.26095 -16.156736 -2661.0836 -2157.6377 0 200000 -2157.6676 -2157.6676 57.150413 11.850477 -372.12167 531.72243 -2157.6676 0 200100 -2157.6705 -2157.6705 -59.83263 -38.434598 -47.206135 -93.857157 -2157.6705 0 200200 -2157.6711 -2157.6711 -12.053669 9.5245076 -33.778127 -11.907386 -2157.6711 0 200300 -2157.6711 -2157.6711 0.33855207 7.9128966 -5.1522405 -1.7449999 -2157.6711 0 200400 -2157.6711 -2157.6711 -0.15011932 -0.023628526 -1.3795 0.95277056 -2157.6711 0 200500 -2157.6711 -2157.6711 0.049982185 -0.29147196 0.21109433 0.23032418 -2157.6711 0 200600 -2157.6711 -2157.6711 0.096817514 0.16170709 -0.0050487087 0.13379416 -2157.6711 0 200700 -2157.6711 -2157.6711 0.028098637 0.17810548 0.05904649 -0.15285606 -2157.6711 0 200769 -2157.6711 -2157.6711 0.044632474 -0.014933131 0.092106482 0.056724071 -2157.6711 0 Loop time of 2.39117 on 1 procs for 799 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 = -2157.63766659 -2157.67110533 -2157.67110533 Force two-norm initial, final = 10.2147 0.000423431 Force max component initial, final = 10.0175 0.000346644 Final line search alpha, max atom move = 1 0.000346644 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.528 | 1.528 | 1.528 | 0.0 | 63.90 Neigh | 0.59397 | 0.59397 | 0.59397 | 0.0 | 24.84 Comm | 0.075104 | 0.075104 | 0.075104 | 0.0 | 3.14 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.04 Other | | 0.193 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200769 -2158.3883 -2158.3883 -1046.9508 237.47885 -39.066391 -3339.2648 -2158.3883 0 200800 -2158.4354 -2158.4354 41.060219 254.57747 -8.2316589 -123.16515 -2158.4354 0 200900 -2158.4409 -2158.4409 -201.89853 -125.37907 -166.03493 -314.2816 -2158.4409 0 201000 -2158.4417 -2158.4417 -18.130648 -30.488624 14.696645 -38.599966 -2158.4417 0 201100 -2158.4417 -2158.4417 -0.67081301 7.7712926 -3.3854601 -6.3982716 -2158.4417 0 201200 -2158.4417 -2158.4417 0.094847387 0.25218044 0.057753629 -0.025391904 -2158.4417 0 201300 -2158.4417 -2158.4417 -0.010019823 -0.25727186 0.38160357 -0.15439117 -2158.4417 0 201400 -2158.4417 -2158.4417 0.021208742 0.039065092 -0.052914226 0.077475361 -2158.4417 0 201500 -2158.4417 -2158.4417 0.035110913 -0.1641637 0.025696895 0.24379955 -2158.4417 0 201600 -2158.4417 -2158.4417 -0.0026455991 0.086456796 -0.034356706 -0.060036888 -2158.4417 0 201700 -2158.4417 -2158.4417 0.0121236 -0.019078614 0.04495141 0.010498002 -2158.4417 0 201800 -2158.4417 -2158.4417 0.0012786954 0.0085396357 -0.017616604 0.012913054 -2158.4417 0 201900 -2158.4417 -2158.4417 -0.00015234099 -0.0001642348 -0.00021238825 -8.0399933e-05 -2158.4417 0 201984 -2158.4417 -2158.4417 2.3864289e-05 7.0280069e-06 3.1738052e-05 3.2826808e-05 -2158.4417 0 Loop time of 3.50188 on 1 procs for 1215 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.38832691 -2158.44173423 -2158.44173423 Force two-norm initial, final = 12.7985 1.82639e-07 Force max component initial, final = 12.567 1.2354e-07 Final line search alpha, max atom move = 1 1.2354e-07 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.514 | 2.514 | 2.514 | 0.0 | 71.79 Neigh | 0.48827 | 0.48827 | 0.48827 | 0.0 | 13.94 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 4.24 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.04 Other | | 0.3497 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 390 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201984 -2159.3124 -2159.3124 -1266.1999 239.93976 -37.8071 -4000.7323 -2159.3124 0 202000 -2159.3782 -2159.3782 433.71805 -182.17031 450.9149 1032.4095 -2159.3782 0 202100 -2159.3896 -2159.3896 -17.898271 -19.997995 -15.602459 -18.094358 -2159.3896 0 202200 -2159.3905 -2159.3905 0.75258558 -0.17975215 1.2672405 1.1702684 -2159.3905 0 202300 -2159.3905 -2159.3905 -1.917073 -5.0969613 1.6159097 -2.2701675 -2159.3905 0 202400 -2159.3905 -2159.3905 -1.0945582 -1.3232456 0.06096379 -2.0213928 -2159.3905 0 202500 -2159.3905 -2159.3905 -1.1616922 -0.93760154 -1.5799442 -0.96753089 -2159.3905 0 202600 -2159.3905 -2159.3905 0.13423037 -0.01473928 0.10251764 0.31491274 -2159.3905 0 202700 -2159.3905 -2159.3905 0.15096574 1.2700625 0.35767611 -1.1748414 -2159.3905 0 202800 -2159.3905 -2159.3905 0.20683436 0.05692111 0.1296385 0.43394346 -2159.3905 0 202900 -2159.3905 -2159.3905 0.012312235 -0.027205653 0.097030591 -0.032888233 -2159.3905 0 203000 -2159.3905 -2159.3905 -0.05936951 0.010187426 -0.049293558 -0.1390024 -2159.3905 0 203100 -2159.3905 -2159.3905 0.053103511 -0.11986762 0.1828237 0.096354451 -2159.3905 0 203121 -2159.3905 -2159.3905 -0.019620711 -0.001790409 -0.017713931 -0.039357792 -2159.3905 0 Loop time of 3.68627 on 1 procs for 1137 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 = -2159.31241724 -2159.3904715 -2159.3904715 Force two-norm initial, final = 15.3197 0.000360614 Force max component initial, final = 15.0513 0.000148069 Final line search alpha, max atom move = 1 0.000148069 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6146 | 2.6146 | 2.6146 | 0.0 | 70.93 Neigh | 0.5699 | 0.5699 | 0.5699 | 0.0 | 15.46 Comm | 0.16919 | 0.16919 | 0.16919 | 0.0 | 4.59 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.3311 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 330 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203121 -2160.4182 -2160.4182 -1479.3969 220.59145 -33.726944 -4625.0552 -2160.4182 0 203200 -2160.5209 -2160.5209 120.98965 198.48742 235.00851 -70.526985 -2160.5209 0 203300 -2160.5247 -2160.5247 -5.9217006 -2.4327092 -10.824079 -4.5083132 -2160.5247 0 203400 -2160.5249 -2160.5249 -1.7043908 -2.8107725 -2.1448244 -0.15757568 -2160.5249 0 203500 -2160.5249 -2160.5249 -6.3403662 -8.0132108 -5.7617799 -5.2461079 -2160.5249 0 203600 -2160.5249 -2160.5249 -0.25858376 -0.0015554062 -0.39565564 -0.37854023 -2160.5249 0 203700 -2160.5249 -2160.5249 0.036848677 0.014686003 0.051038757 0.04482127 -2160.5249 0 203800 -2160.5249 -2160.5249 0.0014083983 0.00093680293 0.0054252446 -0.0021368525 -2160.5249 0 203900 -2160.5249 -2160.5249 -0.00028788069 -0.00024528768 -0.00025328343 -0.00036507095 -2160.5249 0 203931 -2160.5249 -2160.5249 6.417971e-06 2.0006685e-05 2.1373343e-05 -2.2126115e-05 -2160.5249 0 Loop time of 2.18178 on 1 procs for 810 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 = -2160.41818478 -2160.52487229 -2160.52487229 Force two-norm initial, final = 17.6972 2.88174e-07 Force max component initial, final = 17.3928 8.32073e-08 Final line search alpha, max atom move = 1 8.32073e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3211 | 1.3211 | 1.3211 | 0.0 | 60.55 Neigh | 0.55943 | 0.55943 | 0.55943 | 0.0 | 25.64 Comm | 0.086736 | 0.086736 | 0.086736 | 0.0 | 3.98 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.04 Other | | 0.2133 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 374 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203931 -2161.7091 -2161.7091 -1679.9814 171.81766 -11.037491 -5200.7243 -2161.7091 0 204000 -2161.8436 -2161.8436 175.78161 -75.125547 212.79979 389.67058 -2161.8436 0 204100 -2161.8474 -2161.8474 -9.440387 13.682025 -34.684555 -7.3186308 -2161.8474 0 204200 -2161.8477 -2161.8477 1.1314439 1.9225628 0.32851392 1.143255 -2161.8477 0 204300 -2161.8477 -2161.8477 -1.0573473 -1.3171919 0.69722168 -2.5520717 -2161.8477 0 204400 -2161.8477 -2161.8477 -6.2391051 -12.926592 -3.7779406 -2.0127829 -2161.8477 0 204500 -2161.8477 -2161.8477 -0.49211454 0.034400306 -0.77362696 -0.73711696 -2161.8477 0 204600 -2161.8477 -2161.8477 0.009488549 -0.15248888 -0.0086132469 0.18956778 -2161.8477 0 204700 -2161.8477 -2161.8477 -0.28828673 -0.43423257 -0.24817777 -0.18244985 -2161.8477 0 204800 -2161.8477 -2161.8477 -0.015799064 0.036050818 -0.11369159 0.030243578 -2161.8477 0 204900 -2161.8477 -2161.8477 0.0180016 0.065001567 0.21306827 -0.22406504 -2161.8477 0 205000 -2161.8477 -2161.8477 0.0084109598 0.0088583989 0.0033772792 0.012997201 -2161.8477 0 205036 -2161.8477 -2161.8477 -0.028889783 -0.020525009 -0.031373292 -0.034771048 -2161.8477 0 Loop time of 2.59747 on 1 procs for 1105 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 = -2161.70907086 -2161.84774923 -2161.84774923 Force two-norm initial, final = 19.8863 0.000207074 Force max component initial, final = 19.5484 0.000130699 Final line search alpha, max atom move = 1 0.000130699 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7337 | 1.7337 | 1.7337 | 0.0 | 66.74 Neigh | 0.54298 | 0.54298 | 0.54298 | 0.0 | 20.90 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 4.03 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.05 Other | | 0.2145 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 498 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205036 -2163.1815 -2163.1815 -1871.58 71.942611 9.108699 -5695.7913 -2163.1815 0 205100 -2163.3447 -2163.3447 -2.757847 -108.73231 9.4236929 91.035079 -2163.3447 0 205200 -2163.3508 -2163.3508 22.375997 -23.632846 14.49274 76.268097 -2163.3508 0 205300 -2163.3511 -2163.3511 -9.6040596 -6.8806109 -18.314484 -3.6170835 -2163.3511 0 205400 -2163.3512 -2163.3512 0.34412843 2.823897 -0.6460671 -1.1454446 -2163.3512 0 205500 -2163.3512 -2163.3512 -1.122662 -0.51281731 0.8966321 -3.7518007 -2163.3512 0 205600 -2163.3512 -2163.3512 0.018441568 0.0085764372 0.027620539 0.019127727 -2163.3512 0 205614 -2163.3512 -2163.3512 -0.036803842 -0.036639391 -0.035893103 -0.037879032 -2163.3512 0 Loop time of 1.97314 on 1 procs for 578 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.18149009 -2163.35116236 -2163.35116236 Force two-norm initial, final = 21.7676 0.000313912 Force max component initial, final = 21.3978 0.000142307 Final line search alpha, max atom move = 1 0.000142307 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 56.12 Neigh | 0.64742 | 0.64742 | 0.64742 | 0.0 | 32.81 Comm | 0.079136 | 0.079136 | 0.079136 | 0.0 | 4.01 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.1384 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 364 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205614 -2164.8059 -2164.8059 -2028.5184 -78.746561 46.197558 -6053.0063 -2164.8059 0 205700 -2164.9978 -2164.9978 -40.495233 -96.447826 -5.7300519 -19.307823 -2164.9978 0 205800 -2165.0018 -2165.0018 -5.8443487 -3.3869494 -10.195793 -3.9503039 -2165.0018 0 205900 -2165.0019 -2165.0019 -1.5935647 -8.0476169 -2.5221429 5.7890656 -2165.0019 0 206000 -2165.002 -2165.002 -1.5172744 -0.4587826 -3.0561197 -1.036921 -2165.002 0 206100 -2165.002 -2165.002 0.53894707 0.95100858 1.6896694 -1.0238368 -2165.002 0 206200 -2165.002 -2165.002 0.15213695 0.19385075 0.2242224 0.038337695 -2165.002 0 206300 -2165.002 -2165.002 0.23771627 -0.18716481 0.71252183 0.18779181 -2165.002 0 206400 -2165.002 -2165.002 -0.12836368 -0.090504205 -0.21456321 -0.080023613 -2165.002 0 206500 -2165.002 -2165.002 -0.014061396 -0.015510633 -0.018798836 -0.00787472 -2165.002 0 206600 -2165.002 -2165.002 -0.012772781 -0.017457192 -0.0036602176 -0.017200933 -2165.002 0 206700 -2165.002 -2165.002 0.0025731377 -0.16725668 0.35865786 -0.18368177 -2165.002 0 206738 -2165.002 -2165.002 0.021216544 0.020658828 0.064384088 -0.021393283 -2165.002 0 Loop time of 3.67529 on 1 procs for 1124 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.80589463 -2165.00196425 -2165.00196425 Force two-norm initial, final = 23.13 0.000268042 Force max component initial, final = 22.7266 0.000241603 Final line search alpha, max atom move = 1 0.000241603 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 64.37 Neigh | 0.74411 | 0.74411 | 0.74411 | 0.0 | 20.25 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 4.19 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.04 Other | | 0.4093 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 421 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206738 -2166.5247 -2166.5247 -2075.8163 -292.34741 171.38482 -6106.4864 -2166.5247 0 206800 -2166.7191 -2166.7191 85.694811 21.144733 149.95823 85.981472 -2166.7191 0 206900 -2166.7285 -2166.7285 -21.87003 91.64319 -155.28479 -1.9684862 -2166.7285 0 207000 -2166.7294 -2166.7294 -0.48919768 -1.1291482 5.8376611 -6.176106 -2166.7294 0 207100 -2166.7295 -2166.7295 5.2741446 -0.17525958 7.6536055 8.3440879 -2166.7295 0 207200 -2166.7295 -2166.7295 -3.50188 8.4472807 -6.0372968 -12.915624 -2166.7295 0 207300 -2166.7295 -2166.7295 2.610283 3.7240439 -0.24290046 4.3497056 -2166.7295 0 207400 -2166.7295 -2166.7295 -0.052975523 -0.19662187 -0.18949207 0.22718737 -2166.7295 0 207500 -2166.7295 -2166.7295 -0.069356073 -0.18554653 0.03632813 -0.058849818 -2166.7295 0 207600 -2166.7295 -2166.7295 -0.049497325 -0.063412517 -0.0078563488 -0.07722311 -2166.7295 0 207700 -2166.7295 -2166.7295 0.0049752581 -0.017571384 0.013204813 0.019292346 -2166.7295 0 207749 -2166.7295 -2166.7295 0.0025838487 0.012537639 0.0019475285 -0.0067336215 -2166.7295 0 Loop time of 3.05407 on 1 procs for 1011 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 = -2166.52471213 -2166.72947032 -2166.72947032 Force two-norm initial, final = 23.3699 0.000102575 Force max component initial, final = 22.9133 4.70112e-05 Final line search alpha, max atom move = 1 4.70112e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0171 | 2.0171 | 2.0171 | 0.0 | 66.05 Neigh | 0.66313 | 0.66313 | 0.66313 | 0.0 | 21.71 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 3.94 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.04 Other | | 0.252 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 484 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207749 -2168.2199 -2168.2199 -2021.1507 -553.40937 306.71042 -5816.7531 -2168.2199 0 207800 -2168.3957 -2168.3957 66.192512 371.45391 -322.2211 149.34473 -2168.3957 0 207900 -2168.4067 -2168.4067 -16.539021 -1.8254076 -38.869113 -8.922542 -2168.4067 0 208000 -2168.4073 -2168.4073 -37.419037 -23.954935 -62.193113 -26.109063 -2168.4073 0 208100 -2168.4073 -2168.4073 -0.78244506 -1.1136844 -0.7946295 -0.4390213 -2168.4073 0 208200 -2168.4073 -2168.4073 -1.6942909 -1.8759265 1.3254179 -4.5323641 -2168.4073 0 208300 -2168.4073 -2168.4073 -0.15555264 -1.2377199 0.22706421 0.54399774 -2168.4073 0 208400 -2168.4073 -2168.4073 -0.058486296 0.070935574 -0.11803549 -0.12835897 -2168.4073 0 208500 -2168.4073 -2168.4073 -0.04097072 0.056398182 -0.025912768 -0.15339758 -2168.4073 0 208600 -2168.4073 -2168.4073 -0.0012479363 0.00045562834 -0.00089937243 -0.0033000647 -2168.4073 0 208700 -2168.4073 -2168.4073 -0.00010106666 -0.00012776905 -3.6536056e-05 -0.00013889488 -2168.4073 0 208793 -2168.4073 -2168.4073 1.1063512e-05 2.9291351e-06 2.471105e-05 5.5503523e-06 -2168.4073 0 Loop time of 3.8143 on 1 procs for 1044 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 = -2168.2199166 -2168.40731237 -2168.40731237 Force two-norm initial, final = 22.3519 1.20326e-07 Force max component initial, final = 21.8131 9.26156e-08 Final line search alpha, max atom move = 1 9.26156e-08 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.612 | 2.612 | 2.612 | 0.0 | 68.48 Neigh | 0.72273 | 0.72273 | 0.72273 | 0.0 | 18.95 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 2.79 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.03 Other | | 0.3716 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 417 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208793 -2169.7163 -2169.7163 -1753.4415 -848.21064 529.52181 -4941.6355 -2169.7163 0 208800 -2169.8061 -2169.8061 -338.3399 -707.38756 -609.56194 301.92979 -2169.8061 0 208900 -2169.8508 -2169.8508 -25.852315 -14.68911 -55.057284 -7.8105499 -2169.8508 0 209000 -2169.852 -2169.852 -9.8058586 -27.222602 -10.634641 8.4396671 -2169.852 0 209100 -2169.8521 -2169.8521 0.6118413 -3.6006214 2.2790427 3.1571026 -2169.8521 0 209200 -2169.8521 -2169.8521 -1.9382561 2.1329484 0.98966441 -8.9373812 -2169.8521 0 209300 -2169.8521 -2169.8521 0.1532114 0.13697104 0.10736549 0.21529768 -2169.8521 0 209400 -2169.8521 -2169.8521 -0.32580883 -0.59124429 -0.049379427 -0.33680277 -2169.8521 0 209500 -2169.8521 -2169.8521 0.0029017173 0.56355013 -0.66217095 0.10732597 -2169.8521 0 209600 -2169.8521 -2169.8521 0.0014901323 0.0077841317 -0.0041485727 0.0008348377 -2169.8521 0 209700 -2169.8521 -2169.8521 0.0055749496 0.0059864204 0.0088028956 0.0019355328 -2169.8521 0 209800 -2169.8521 -2169.8521 0.00099203696 0.00072529912 0.00022095479 0.002029857 -2169.8521 0 209900 -2169.8521 -2169.8521 -9.7741256e-05 0.00015531717 -0.0026113194 0.0021627785 -2169.8521 0 210000 -2169.8521 -2169.8521 -3.8056436e-08 -1.1071939e-08 -7.0394743e-08 -3.2702625e-08 -2169.8521 0 210075 -2169.8521 -2169.8521 -2.0676331e-07 -4.1668425e-07 4.3844399e-08 -2.4745008e-07 -2169.8521 0 Loop time of 2.91214 on 1 procs for 1282 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 = -2169.71625706 -2169.85209734 -2169.85209734 Force two-norm initial, final = 19.2527 1.82606e-09 Force max component initial, final = 18.521 1.56096e-09 Final line search alpha, max atom move = 1 1.56096e-09 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9536 | 1.9536 | 1.9536 | 0.0 | 67.08 Neigh | 0.58137 | 0.58137 | 0.58137 | 0.0 | 19.96 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 3.59 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.05 Other | | 0.2707 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 422 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210075 -2170.7918 -2170.7918 -1263.6163 -1139.1686 818.79778 -3470.4781 -2170.7918 0 210100 -2170.8512 -2170.8512 -88.616947 178.3856 -147.87051 -296.36593 -2170.8512 0 210200 -2170.8579 -2170.8579 -5.2337908 -9.0741502 -2.6698705 -3.9573517 -2170.8579 0 210300 -2170.8582 -2170.8582 -1.820725 -2.5416687 -0.63654214 -2.2839642 -2170.8582 0 210400 -2170.8582 -2170.8582 -3.5994309 -6.8477213 -2.8363162 -1.1142551 -2170.8582 0 210500 -2170.8582 -2170.8582 -0.5086821 -1.9665954 -0.26938528 0.70993439 -2170.8582 0 210600 -2170.8582 -2170.8582 -0.057391739 -0.0060880024 0.19736299 -0.36345021 -2170.8582 0 210700 -2170.8582 -2170.8582 -0.021019224 -0.040981489 -0.071088585 0.049012402 -2170.8582 0 210800 -2170.8582 -2170.8582 0.015319448 0.049590376 0.0085432089 -0.012175241 -2170.8582 0 210900 -2170.8582 -2170.8582 0.0044323879 -0.00052781509 0.011689289 0.0021356901 -2170.8582 0 211000 -2170.8582 -2170.8582 0.0012433029 0.0027205503 -0.00067308282 0.0016824414 -2170.8582 0 211100 -2170.8582 -2170.8582 -0.0015107763 -0.00014238427 -0.00018052312 -0.0042094216 -2170.8582 0 211200 -2170.8582 -2170.8582 -4.6709405e-06 -0.0001440281 -0.00022635105 0.00035636633 -2170.8582 0 211226 -2170.8582 -2170.8582 -4.301311e-07 -1.7309292e-07 -5.4457324e-07 -5.7272713e-07 -2170.8582 0 Loop time of 2.72086 on 1 procs for 1151 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 = -2170.7918277 -2170.85820536 -2170.85820536 Force two-norm initial, final = 14.2649 3.16102e-08 Force max component initial, final = 13.0014 6.8977e-09 Final line search alpha, max atom move = 1 6.8977e-09 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9857 | 1.9857 | 1.9857 | 0.0 | 72.98 Neigh | 0.35867 | 0.35867 | 0.35867 | 0.0 | 13.18 Comm | 0.099573 | 0.099573 | 0.099573 | 0.0 | 3.66 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.013615 | 0.013615 | 0.013615 | 0.0 | 0.50 Other | | 0.263 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 338 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211226 -2171.28 -2171.28 -577.91673 -1353.0309 1140.1299 -1520.8492 -2171.28 0 211300 -2171.2923 -2171.2923 -12.061483 43.629296 -13.118524 -66.695221 -2171.2923 0 211400 -2171.2929 -2171.2929 -6.6873963 58.661196 -52.497125 -26.22626 -2171.2929 0 211500 -2171.293 -2171.293 5.3869059 -0.30567921 8.5741655 7.8922313 -2171.293 0 211600 -2171.293 -2171.293 -0.2254178 -0.089203939 -0.55362578 -0.033423683 -2171.293 0 211700 -2171.293 -2171.293 -0.21870725 -0.091637139 -0.33192833 -0.2325563 -2171.293 0 211800 -2171.293 -2171.293 0.10545612 -0.20146365 -0.19750744 0.71533946 -2171.293 0 211900 -2171.293 -2171.293 -0.0010741351 -0.022734827 -0.034146446 0.053658868 -2171.293 0 212000 -2171.293 -2171.293 -0.0068555394 -0.0094612161 0.009888274 -0.020993676 -2171.293 0 212030 -2171.293 -2171.293 -0.0011712725 -0.0013430425 -0.00076680284 -0.0014039722 -2171.293 0 Loop time of 1.81015 on 1 procs for 804 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 = -2171.28001993 -2171.29296891 -2171.29296891 Force two-norm initial, final = 8.81309 7.98535e-06 Force max component initial, final = 5.69573 5.25819e-06 Final line search alpha, max atom move = 1 5.25819e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 62.25 Neigh | 0.44184 | 0.44184 | 0.44184 | 0.0 | 24.41 Comm | 0.075664 | 0.075664 | 0.075664 | 0.0 | 4.18 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.1646 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 312 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212030 -2171.164 -2171.164 163.26575 -1379.8791 1372.2618 497.41446 -2171.164 0 212100 -2171.1664 -2171.1664 -13.47503 -6.4753575 -15.688337 -18.261395 -2171.1664 0 212200 -2171.1664 -2171.1664 0.8650402 -1.2902596 3.4948681 0.39051205 -2171.1664 0 212300 -2171.1664 -2171.1664 -0.27132579 -1.4142366 -0.34844963 0.94870883 -2171.1664 0 212400 -2171.1664 -2171.1664 -0.075289025 -0.014682533 -0.059133374 -0.15205117 -2171.1664 0 212500 -2171.1664 -2171.1664 0.010543243 -0.066772571 0.25167305 -0.15327075 -2171.1664 0 212600 -2171.1664 -2171.1664 0.010490014 0.033060193 -0.034399186 0.032809034 -2171.1664 0 212664 -2171.1664 -2171.1664 0.032025999 0.13429233 -0.009308817 -0.02890552 -2171.1664 0 Loop time of 2.04876 on 1 procs for 634 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 = -2171.16400488 -2171.16643276 -2171.16643276 Force two-norm initial, final = 7.53101 0.000633491 Force max component initial, final = 5.16711 0.00050301 Final line search alpha, max atom move = 1 0.00050301 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 67.29 Neigh | 0.40127 | 0.40127 | 0.40127 | 0.0 | 19.59 Comm | 0.091274 | 0.091274 | 0.091274 | 0.0 | 4.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.1768 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212664 -2170.4885 -2170.4885 921.65151 194.67054 98.683171 2471.6008 -2170.4885 0 212700 -2170.5157 -2170.5157 -247.26924 -326.83682 -178.0022 -236.9687 -2170.5157 0 212800 -2170.5173 -2170.5173 -37.783717 -50.397362 -2.6256729 -60.328115 -2170.5173 0 212900 -2170.5176 -2170.5176 -0.31420746 -0.56995618 -0.84086596 0.46819977 -2170.5176 0 213000 -2170.5176 -2170.5176 -0.19421657 -0.039051346 -0.34043316 -0.2031652 -2170.5176 0 213100 -2170.5176 -2170.5176 -0.4633078 -0.11390538 -2.3468993 1.0708813 -2170.5176 0 213200 -2170.5176 -2170.5176 0.021711103 0.03000821 0.026810431 0.0083146673 -2170.5176 0 213300 -2170.5176 -2170.5176 -0.018095794 0.011433884 -0.03484391 -0.030877358 -2170.5176 0 213400 -2170.5176 -2170.5176 0.0084940636 -0.0008941918 0.014567226 0.011809157 -2170.5176 0 213500 -2170.5176 -2170.5176 0.00017483742 0.00019867359 0.00019339925 0.00013243943 -2170.5176 0 213600 -2170.5176 -2170.5176 3.6203389e-05 0.00016422622 -2.0821042e-05 -3.4795011e-05 -2170.5176 0 213700 -2170.5176 -2170.5176 4.8757371e-07 1.3015396e-06 4.2030319e-07 -2.5912164e-07 -2170.5176 0 213764 -2170.5176 -2170.5176 2.4502364e-07 4.1213537e-07 4.283296e-07 -1.0539404e-07 -2170.5176 0 Loop time of 2.20266 on 1 procs for 1100 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 = -2170.48850453 -2170.51760773 -2170.51760773 Force two-norm initial, final = 9.47727 2.55217e-09 Force max component initial, final = 9.25551 1.60436e-09 Final line search alpha, max atom move = 1 1.60436e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 68.89 Neigh | 0.35852 | 0.35852 | 0.35852 | 0.0 | 16.28 Comm | 0.092701 | 0.092701 | 0.092701 | 0.0 | 4.21 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.2326 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 Neighbor list builds = 328 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213764 -2169.8283 -2169.8283 882.05188 -1188.7558 1311.8087 2523.1027 -2169.8283 0 213800 -2169.8582 -2169.8582 78.103387 73.01637 52.176641 109.11715 -2169.8582 0 213900 -2169.8598 -2169.8598 -17.272059 -46.668276 -58.735138 53.587238 -2169.8598 0 214000 -2169.86 -2169.86 -2.5885529 -7.2401882 -7.2054336 6.6799631 -2169.86 0 214100 -2169.86 -2169.86 -22.429963 -19.083067 -27.871234 -20.335589 -2169.86 0 214200 -2169.86 -2169.86 0.78367196 1.0622419 0.42433623 0.8644378 -2169.86 0 214300 -2169.86 -2169.86 -0.096323594 -0.12590026 -0.25532139 0.092250862 -2169.86 0 214346 -2169.86 -2169.86 -0.16038199 -0.031792511 -0.22456213 -0.22479133 -2169.86 0 Loop time of 1.51403 on 1 procs for 582 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 = -2169.82830611 -2169.85996799 -2169.85996799 Force two-norm initial, final = 11.705 0.00119903 Force max component initial, final = 9.45024 0.0008419 Final line search alpha, max atom move = 1 0.0008419 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85685 | 0.85685 | 0.85685 | 0.0 | 56.59 Neigh | 0.49411 | 0.49411 | 0.49411 | 0.0 | 32.64 Comm | 0.058086 | 0.058086 | 0.058086 | 0.0 | 3.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.1041 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48325 ave 48325 max 48325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48325 Ave neighs/atom = 416.595 Neighbor list builds = 382 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214346 -2168.9773 -2168.9773 1185.3457 -1019.9323 1265.3364 3310.6331 -2168.9773 0 214400 -2169.025 -2169.025 18.253055 12.77782 19.08467 22.896674 -2169.025 0 214500 -2169.0279 -2169.0279 -17.668167 -53.912739 -8.2928408 9.2010786 -2169.0279 0 214600 -2169.028 -2169.028 -0.50835283 -0.14447396 0.15741164 -1.5379962 -2169.028 0 214700 -2169.028 -2169.028 -1.6808568 -4.6732257 -1.9432871 1.5739424 -2169.028 0 214800 -2169.028 -2169.028 0.51715788 -0.086462293 2.476689 -0.83875305 -2169.028 0 214900 -2169.028 -2169.028 0.25069735 0.25370048 0.28274717 0.21564441 -2169.028 0 215000 -2169.028 -2169.028 -0.052737588 -0.069319418 0.032084866 -0.12097821 -2169.028 0 215100 -2169.028 -2169.028 0.011791283 -0.070936448 0.016794898 0.089515398 -2169.028 0 215200 -2169.028 -2169.028 -0.01318172 0.0094240624 -0.026906426 -0.022062798 -2169.028 0 215300 -2169.028 -2169.028 -0.0017190127 0.008554608 -0.0011032392 -0.012608407 -2169.028 0 215400 -2169.028 -2169.028 0.00026179902 0.00019364846 0.00051658879 7.5159799e-05 -2169.028 0 215500 -2169.028 -2169.028 -2.4785127e-07 -1.9165301e-07 -1.6522779e-07 -3.8667301e-07 -2169.028 0 215600 -2169.028 -2169.028 -2.3082973e-09 1.2447808e-08 1.7832061e-08 -3.7204761e-08 -2169.028 0 215614 -2169.028 -2169.028 -1.9294527e-08 -1.5031265e-08 -4.3308675e-08 4.5635928e-10 -2169.028 0 Loop time of 2.61817 on 1 procs for 1268 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 = -2168.97726212 -2169.02796312 -2169.02796312 Force two-norm initial, final = 14.0359 1.97056e-10 Force max component initial, final = 12.4024 1.62268e-10 Final line search alpha, max atom move = 1 1.62268e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7709 | 1.7709 | 1.7709 | 0.0 | 67.64 Neigh | 0.49409 | 0.49409 | 0.49409 | 0.0 | 18.87 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 4.41 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.06 Other | | 0.236 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 376 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215614 -2168.1198 -2168.1198 1214.1195 -878.44447 1123.1326 3397.6704 -2168.1198 0 215700 -2168.1719 -2168.1719 51.609119 -100.94189 156.16193 99.607311 -2168.1719 0 215800 -2168.1731 -2168.1731 6.7816792 16.0275 -2.1335299 6.4510677 -2168.1731 0 215900 -2168.1732 -2168.1732 -4.6744349 1.0464043 -11.997106 -3.0726028 -2168.1732 0 216000 -2168.1732 -2168.1732 0.26850821 0.42562924 0.76085448 -0.38095908 -2168.1732 0 216100 -2168.1732 -2168.1732 -0.081241527 -0.12683782 -0.12345992 0.0065731567 -2168.1732 0 216200 -2168.1732 -2168.1732 -0.085221002 0.042144414 -0.027345249 -0.27046217 -2168.1732 0 216300 -2168.1732 -2168.1732 -0.17966992 -0.34471295 0.062980399 -0.25727722 -2168.1732 0 216400 -2168.1732 -2168.1732 -0.04803661 0.11533193 -0.11633766 -0.1431041 -2168.1732 0 216500 -2168.1732 -2168.1732 -0.040964128 -0.056560198 -0.010005053 -0.056327132 -2168.1732 0 216600 -2168.1732 -2168.1732 -0.036036456 -0.064576533 -0.021575226 -0.021957608 -2168.1732 0 216700 -2168.1732 -2168.1732 -0.00024108977 0.00019994459 -0.00080548066 -0.00011773323 -2168.1732 0 216733 -2168.1732 -2168.1732 -0.0048620439 -0.0080035043 -0.0059621614 -0.00062046591 -2168.1732 0 Loop time of 2.40141 on 1 procs for 1119 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 = -2168.11980122 -2168.17317854 -2168.17317854 Force two-norm initial, final = 14.041 3.80029e-05 Force max component initial, final = 12.7318 3.00032e-05 Final line search alpha, max atom move = 1 3.00032e-05 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6546 | 1.6546 | 1.6546 | 0.0 | 68.90 Neigh | 0.43567 | 0.43567 | 0.43567 | 0.0 | 18.14 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 4.39 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.05 Other | | 0.2041 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 373 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216733 -2167.3504 -2167.3504 1107.6886 -719.96822 929.4063 3113.6278 -2167.3504 0 216800 -2167.3929 -2167.3929 -78.629762 -370.90561 524.4055 -389.38917 -2167.3929 0 216900 -2167.3945 -2167.3945 2.6835532 -0.59675339 5.2255591 3.4218539 -2167.3945 0 217000 -2167.3945 -2167.3945 -4.9200452 -18.718855 4.1277701 -0.16905037 -2167.3945 0 217100 -2167.3945 -2167.3945 -2.0160026 -1.5269417 -4.7864538 0.26538777 -2167.3945 0 217200 -2167.3945 -2167.3945 0.13161254 0.15067178 0.14978019 0.094385648 -2167.3945 0 217300 -2167.3945 -2167.3945 -5.670305 -7.0511103 -7.7549719 -2.2048327 -2167.3945 0 217400 -2167.3945 -2167.3945 0.069099234 0.16966549 0.010758567 0.026873641 -2167.3945 0 217500 -2167.3945 -2167.3945 -0.0037524858 0.0059774344 -0.008899564 -0.0083353278 -2167.3945 0 217600 -2167.3945 -2167.3945 0.00011364328 6.7371828e-05 0.00018302445 9.0533558e-05 -2167.3945 0 217700 -2167.3945 -2167.3945 -3.5093932e-05 -0.0001204514 -6.8760751e-05 8.3930359e-05 -2167.3945 0 217800 -2167.3945 -2167.3945 1.2427554e-07 -4.0987938e-06 4.6109134e-06 -1.3929299e-07 -2167.3945 0 217900 -2167.3945 -2167.3945 -3.5614838e-07 -5.6752715e-07 -1.1044235e-07 -3.9047562e-07 -2167.3945 0 217981 -2167.3945 -2167.3945 3.2262926e-08 8.4117804e-09 5.557166e-08 3.2805338e-08 -2167.3945 0 Loop time of 2.79766 on 1 procs for 1248 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 = -2167.35036687 -2167.39452611 -2167.39452611 Force two-norm initial, final = 12.6886 2.47571e-10 Force max component initial, final = 11.6707 2.08338e-10 Final line search alpha, max atom move = 1 2.08338e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8851 | 1.8851 | 1.8851 | 0.0 | 67.38 Neigh | 0.47798 | 0.47798 | 0.47798 | 0.0 | 17.09 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 3.95 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.05 Other | | 0.3222 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 348 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217981 -2166.7187 -2166.7187 932.15889 -540.4958 733.29132 2603.6812 -2166.7187 0 218000 -2166.7447 -2166.7447 -1.5917297 121.57082 -201.93401 75.587993 -2166.7447 0 218100 -2166.7492 -2166.7492 -6.096232 -47.392459 35.563397 -6.4596338 -2166.7492 0 218200 -2166.7493 -2166.7493 6.067658 9.2297103 4.2703575 4.7029063 -2166.7493 0 218300 -2166.7493 -2166.7493 -0.58105155 -0.89103374 -0.75165916 -0.10046176 -2166.7493 0 218400 -2166.7493 -2166.7493 -0.3744981 -0.21918478 -0.24653051 -0.65777901 -2166.7493 0 218500 -2166.7493 -2166.7493 0.15552699 0.26106596 0.13008146 0.075433556 -2166.7493 0 218600 -2166.7493 -2166.7493 -0.30734062 -0.40119071 -0.66398041 0.14314925 -2166.7493 0 218700 -2166.7493 -2166.7493 0.0048002778 -0.012171455 0.01945892 0.0071133681 -2166.7493 0 218797 -2166.7493 -2166.7493 0.038218599 0.018674203 0.035720131 0.060261463 -2166.7493 0 Loop time of 2.13635 on 1 procs for 816 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 = -2166.71873137 -2166.74930462 -2166.74930462 Force two-norm initial, final = 10.5173 0.000293067 Force max component initial, final = 9.76175 0.000225927 Final line search alpha, max atom move = 1 0.000225927 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 67.55 Neigh | 0.40555 | 0.40555 | 0.40555 | 0.0 | 18.98 Comm | 0.08211 | 0.08211 | 0.08211 | 0.0 | 3.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.2044 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 270 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218797 -2166.2532 -2166.2532 694.608 -373.466 527.14898 1930.141 -2166.2532 0 218800 -2166.2544 -2166.2544 355.25082 233.69299 169.6644 662.39509 -2166.2544 0 218900 -2166.2699 -2166.2699 4.2434545 -6.1596197 8.993296 9.8966873 -2166.2699 0 219000 -2166.2702 -2166.2702 -2.048702 6.9808216 -11.673638 -1.4532892 -2166.2702 0 219100 -2166.2702 -2166.2702 1.3424263 2.1627394 -2.5042059 4.3687455 -2166.2702 0 219200 -2166.2702 -2166.2702 -0.11608884 -0.86834705 -0.64643554 1.1665161 -2166.2702 0 219300 -2166.2702 -2166.2702 0.17987461 0.57184006 0.17906965 -0.21128587 -2166.2702 0 219400 -2166.2702 -2166.2702 0.21320123 0.1988363 0.2984937 0.14227368 -2166.2702 0 219500 -2166.2702 -2166.2702 -0.0070885758 0.0019160777 -0.012190367 -0.010991438 -2166.2702 0 219600 -2166.2702 -2166.2702 0.014354565 0.04807212 0.05630149 -0.061309916 -2166.2702 0 219615 -2166.2702 -2166.2702 -0.021346071 -0.040964922 -0.063672187 0.040598898 -2166.2702 0 Loop time of 2.40717 on 1 procs for 818 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 = -2166.25320657 -2166.2701871 -2166.2701871 Force two-norm initial, final = 7.76245 0.000343091 Force max component initial, final = 7.2381 0.000238808 Final line search alpha, max atom move = 1 0.000238808 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4105 | 1.4105 | 1.4105 | 0.0 | 58.59 Neigh | 0.68489 | 0.68489 | 0.68489 | 0.0 | 28.45 Comm | 0.095704 | 0.095704 | 0.095704 | 0.0 | 3.98 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.04 Other | | 0.2149 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 348 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219615 -2165.9649 -2165.9649 403.54609 -247.15937 285.89949 1171.8982 -2165.9649 0 219700 -2165.9713 -2165.9713 -20.506765 -43.523484 29.479386 -47.476196 -2165.9713 0 219800 -2165.9714 -2165.9714 -1.0241132 -1.3735755 -1.4429193 -0.25584486 -2165.9714 0 219900 -2165.9714 -2165.9714 -2.215513 -5.1447559 -0.35132571 -1.1504574 -2165.9714 0 220000 -2165.9714 -2165.9714 -0.62931699 2.5097208 -2.7360719 -1.6615999 -2165.9714 0 220100 -2165.9714 -2165.9714 0.010696004 0.14356289 -0.0072902263 -0.10418466 -2165.9714 0 220200 -2165.9714 -2165.9714 0.041840437 -0.25055466 0.0076435285 0.36843245 -2165.9714 0 220300 -2165.9714 -2165.9714 0.067415969 0.026352711 0.12320843 0.052686764 -2165.9714 0 220400 -2165.9714 -2165.9714 -0.052218774 -0.14104487 0.078960762 -0.094572219 -2165.9714 0 220500 -2165.9714 -2165.9714 0.0098346438 0.13181966 -0.13534423 0.033028503 -2165.9714 0 220600 -2165.9714 -2165.9714 -0.010484374 -0.007889767 -0.02582076 0.0022574056 -2165.9714 0 220680 -2165.9714 -2165.9714 -0.012906597 -0.010752511 -0.014217018 -0.013750262 -2165.9714 0 Loop time of 3.22226 on 1 procs for 1065 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 = -2165.96487084 -2165.97141301 -2165.97141301 Force two-norm initial, final = 4.69982 0.000102515 Force max component initial, final = 4.3954 5.33282e-05 Final line search alpha, max atom move = 1 5.33282e-05 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3496 | 2.3496 | 2.3496 | 0.0 | 72.92 Neigh | 0.44962 | 0.44962 | 0.44962 | 0.0 | 13.95 Comm | 0.087229 | 0.087229 | 0.087229 | 0.0 | 2.71 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.04 Other | | 0.3342 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 248 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220680 -2165.8595 -2165.8595 143.45067 -88.457644 93.229997 425.57966 -2165.8595 0 220700 -2165.8602 -2165.8602 12.903682 10.919112 11.101315 16.690619 -2165.8602 0 220800 -2165.8604 -2165.8604 -9.8335875 0.24678663 -17.969868 -11.777681 -2165.8604 0 220900 -2165.8604 -2165.8604 0.89903043 1.1408811 1.3898844 0.16632578 -2165.8604 0 221000 -2165.8604 -2165.8604 1.2573202 0.85355438 1.6057702 1.312636 -2165.8604 0 221100 -2165.8604 -2165.8604 0.011573505 0.023063798 -0.0016896148 0.01334633 -2165.8604 0 221200 -2165.8604 -2165.8604 0.00036233537 0.00089379556 -0.0013924514 0.001585662 -2165.8604 0 221300 -2165.8604 -2165.8604 0.00050899141 0.00012930651 0.00061203558 0.00078563215 -2165.8604 0 221358 -2165.8604 -2165.8604 3.6279224e-06 -4.1700704e-06 2.3309564e-05 -8.2557266e-06 -2165.8604 0 Loop time of 2.26143 on 1 procs for 678 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.85946376 -2165.86037314 -2165.86037314 Force two-norm initial, final = 1.69903 1.18023e-07 Force max component initial, final = 1.59637 8.74385e-08 Final line search alpha, max atom move = 1 8.74385e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6001 | 1.6001 | 1.6001 | 0.0 | 70.75 Neigh | 0.33503 | 0.33503 | 0.33503 | 0.0 | 14.81 Comm | 0.086183 | 0.086183 | 0.086183 | 0.0 | 3.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.2392 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221358 -2165.9372 -2165.9372 -94.667435 50.020938 -44.792279 -289.23096 -2165.9372 0 221400 -2165.9376 -2165.9376 -4.6555477 -3.47284 -8.4107616 -2.0830416 -2165.9376 0 221500 -2165.9376 -2165.9376 -0.33690519 0.10355286 -0.44664588 -0.66762254 -2165.9376 0 221600 -2165.9376 -2165.9376 0.0087625333 0.11686741 -0.1138485 0.023268694 -2165.9376 0 221700 -2165.9376 -2165.9376 0.056568376 0.18627423 0.065685585 -0.082254688 -2165.9376 0 221800 -2165.9376 -2165.9376 0.0010845654 -0.00073705977 -0.0027936497 0.0067844058 -2165.9376 0 221900 -2165.9376 -2165.9376 -0.002241704 -0.0010114636 -0.002824184 -0.0028894645 -2165.9376 0 222000 -2165.9376 -2165.9376 -1.5757944e-05 9.0372997e-05 -7.2058267e-06 -0.000130441 -2165.9376 0 222100 -2165.9376 -2165.9376 8.6506505e-06 4.2580128e-06 1.2724714e-05 8.9692249e-06 -2165.9376 0 222200 -2165.9376 -2165.9376 2.8943639e-08 1.4512987e-07 3.806901e-08 -9.636796e-08 -2165.9376 0 222300 -2165.9376 -2165.9376 1.0711637e-08 1.6520425e-08 -1.7754123e-09 1.7389899e-08 -2165.9376 0 222307 -2165.9376 -2165.9376 -1.2513706e-07 -2.4557708e-07 1.414236e-07 -2.7125771e-07 -2165.9376 0 Loop time of 2.50349 on 1 procs for 949 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 = -2165.93719667 -2165.93759635 -2165.93759635 Force two-norm initial, final = 1.13369 1.47558e-09 Force max component initial, final = 1.08496 1.01754e-09 Final line search alpha, max atom move = 1 1.01754e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8539 | 1.8539 | 1.8539 | 0.0 | 74.05 Neigh | 0.28804 | 0.28804 | 0.28804 | 0.0 | 11.51 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 4.18 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.05 Other | | 0.2554 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 164 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222307 -2166.1989 -2166.1989 -362.50999 193.89485 -264.61933 -1016.8055 -2166.1989 0 222400 -2166.2037 -2166.2037 -99.483698 -92.379822 -76.436801 -129.63447 -2166.2037 0 222500 -2166.2039 -2166.2039 -5.2859796 -4.4496429 6.6564549 -18.064751 -2166.2039 0 222600 -2166.2039 -2166.2039 -1.0036528 -7.3319374 4.1480157 0.17296334 -2166.2039 0 222700 -2166.2039 -2166.2039 0.27429735 0.19115523 -0.12086797 0.75260479 -2166.2039 0 222800 -2166.2039 -2166.2039 0.11583503 -0.16588038 0.28602248 0.22736298 -2166.2039 0 222900 -2166.2039 -2166.2039 -0.21726083 -0.67212623 0.050879628 -0.030535878 -2166.2039 0 223000 -2166.2039 -2166.2039 -0.09780053 -0.035057217 -0.20001007 -0.058334299 -2166.2039 0 223100 -2166.2039 -2166.2039 -0.037164287 -0.083042543 0.08163015 -0.11008047 -2166.2039 0 223200 -2166.2039 -2166.2039 -0.017406766 -0.032546692 -0.020967908 0.0012943008 -2166.2039 0 223300 -2166.2039 -2166.2039 -0.0021193234 -0.0010323713 0.0032677004 -0.0085932994 -2166.2039 0 223400 -2166.2039 -2166.2039 0.00026458917 -0.0025401983 -0.0019519571 0.0052859229 -2166.2039 0 223500 -2166.2039 -2166.2039 -9.7455561e-05 -0.0001106194 -9.1824363e-05 -8.9922917e-05 -2166.2039 0 223600 -2166.2039 -2166.2039 5.5564659e-07 5.1021423e-07 5.3460728e-07 6.2211826e-07 -2166.2039 0 223611 -2166.2039 -2166.2039 -1.8290537e-07 -1.0222296e-06 1.0659834e-06 -5.9246994e-07 -2166.2039 0 Loop time of 3.96758 on 1 procs for 1304 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 = -2166.19892037 -2166.20387278 -2166.20387278 Force two-norm initial, final = 4.07447 6.05209e-09 Force max component initial, final = 3.81414 3.99828e-09 Final line search alpha, max atom move = 1 3.99828e-09 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.783 | 2.783 | 2.783 | 0.0 | 70.14 Neigh | 0.66566 | 0.66566 | 0.66566 | 0.0 | 16.78 Comm | 0.18997 | 0.18997 | 0.18997 | 0.0 | 4.79 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.04 Other | | 0.327 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 304 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223611 -2166.6392 -2166.6392 -581.68162 370.29061 -440.7705 -1674.565 -2166.6392 0 223700 -2166.6528 -2166.6528 -9.5724802 5.2023454 8.5403058 -42.460092 -2166.6528 0 223800 -2166.6531 -2166.6531 32.068735 29.409284 62.299081 4.4978403 -2166.6531 0 223900 -2166.6531 -2166.6531 0.5953534 0.77319921 0.55157246 0.46128854 -2166.6531 0 224000 -2166.6531 -2166.6531 0.071494296 1.2443591 -2.1738895 1.1440133 -2166.6531 0 224100 -2166.6531 -2166.6531 0.33264411 -0.77194525 0.87509107 0.89478651 -2166.6531 0 224200 -2166.6531 -2166.6531 0.17213359 -0.44473732 0.046262825 0.91487526 -2166.6531 0 224300 -2166.6531 -2166.6531 0.079245202 0.2066128 0.18455026 -0.15342746 -2166.6531 0 224400 -2166.6531 -2166.6531 0.088939187 0.086916975 0.086764956 0.09313563 -2166.6531 0 224500 -2166.6531 -2166.6531 -0.00015148195 -0.00025831322 -0.00019303108 -3.1015491e-06 -2166.6531 0 224600 -2166.6531 -2166.6531 1.1148166e-05 0.00014909111 0.0007890974 -0.00090474401 -2166.6531 0 224700 -2166.6531 -2166.6531 4.4880302e-06 -4.413412e-06 1.460154e-05 3.2759627e-06 -2166.6531 0 224798 -2166.6531 -2166.6531 -2.0119872e-08 -1.2040172e-08 -2.3175664e-08 -2.5143779e-08 -2166.6531 0 Loop time of 4.07869 on 1 procs for 1187 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 = -2166.63922439 -2166.6530805 -2166.6530805 Force two-norm initial, final = 6.75334 1.93551e-10 Force max component initial, final = 6.28088 9.431e-11 Final line search alpha, max atom move = 1 9.431e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7318 | 2.7318 | 2.7318 | 0.0 | 66.98 Neigh | 0.78295 | 0.78295 | 0.78295 | 0.0 | 19.20 Comm | 0.15977 | 0.15977 | 0.15977 | 0.0 | 3.92 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.42 Other | | 0.3868 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 375 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224798 -2167.2449 -2167.2449 -807.18365 473.66415 -619.59167 -2275.6234 -2167.2449 0 224800 -2167.2463 -2167.2463 -214.28474 -288.73951 -282.63754 -71.477176 -2167.2463 0 224900 -2167.2704 -2167.2704 -47.941259 -2.1507679 -63.486961 -78.186049 -2167.2704 0 225000 -2167.2709 -2167.2709 -3.9707911 0.54905261 -13.607861 1.1464349 -2167.2709 0 225100 -2167.271 -2167.271 1.3625764 2.9826868 -2.6368601 3.7419025 -2167.271 0 225200 -2167.271 -2167.271 -0.50557641 0.86908157 -3.363181 0.97737017 -2167.271 0 225300 -2167.271 -2167.271 0.080259157 0.0052135947 0.13093899 0.10462488 -2167.271 0 225400 -2167.271 -2167.271 -0.0045783123 0.0027864901 -0.0070296988 -0.0094917282 -2167.271 0 225500 -2167.271 -2167.271 0.00047815352 -0.0076009831 -0.091488687 0.10052413 -2167.271 0 225575 -2167.271 -2167.271 0.00031517383 0.00034008882 0.00077204164 -0.00016660896 -2167.271 0 Loop time of 3.11582 on 1 procs for 777 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.2449098 -2167.27096474 -2167.27096474 Force two-norm initial, final = 9.17389 8.39121e-06 Force max component initial, final = 8.53401 2.89479e-06 Final line search alpha, max atom move = 1 2.89479e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8579 | 1.8579 | 1.8579 | 0.0 | 59.63 Neigh | 0.82903 | 0.82903 | 0.82903 | 0.0 | 26.61 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 4.87 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.03 Other | | 0.2759 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 402 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225575 -2167.9917 -2167.9917 -990.6512 600.16856 -802.52813 -2769.594 -2167.9917 0 225600 -2168.0257 -2168.0257 397.82834 467.93978 455.22281 270.32245 -2168.0257 0 225700 -2168.0306 -2168.0306 -31.173417 -66.949292 4.2906449 -30.861604 -2168.0306 0 225800 -2168.0308 -2168.0308 -10.514284 -7.6686761 -6.1921846 -17.681991 -2168.0308 0 225900 -2168.0308 -2168.0308 1.952997 6.5780529 0.10923613 -0.82829809 -2168.0308 0 226000 -2168.0308 -2168.0308 -8.0457474 -9.8914366 -4.9384557 -9.3073498 -2168.0308 0 226100 -2168.0308 -2168.0308 -0.028302974 -0.56447576 1.0954686 -0.61590172 -2168.0308 0 226200 -2168.0308 -2168.0308 -0.12342814 0.095883707 0.27625129 -0.7424194 -2168.0308 0 226300 -2168.0308 -2168.0308 -0.006521418 0.047443624 -0.052521264 -0.014486614 -2168.0308 0 226400 -2168.0308 -2168.0308 0.0084633901 -0.019597113 0.066413663 -0.02142638 -2168.0308 0 226500 -2168.0308 -2168.0308 0.022004454 0.0041408893 0.058713361 0.0031591129 -2168.0308 0 226600 -2168.0308 -2168.0308 -0.0076698854 -0.061373844 -0.037553948 0.075918136 -2168.0308 0 226700 -2168.0308 -2168.0308 0.041121183 0.043151405 0.05758951 0.022622635 -2168.0308 0 226723 -2168.0308 -2168.0308 -0.00080349272 -0.001150048 -0.0011902943 -7.0135837e-05 -2168.0308 0 Loop time of 3.09821 on 1 procs for 1148 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 = -2167.99172941 -2168.0308022 -2168.0308022 Force two-norm initial, final = 11.2279 1.49357e-05 Force max component initial, final = 10.3843 4.462e-06 Final line search alpha, max atom move = 1 4.462e-06 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0301 | 2.0301 | 2.0301 | 0.0 | 65.52 Neigh | 0.66309 | 0.66309 | 0.66309 | 0.0 | 21.40 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 4.05 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.05 Other | | 0.2777 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 359 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226723 -2168.8333 -2168.8333 -1100.6668 738.07891 -962.49684 -3077.5824 -2168.8333 0 226800 -2168.8804 -2168.8804 -37.661247 -137.49601 31.382891 -6.8706207 -2168.8804 0 226900 -2168.8818 -2168.8818 -44.158444 71.132359 -140.10959 -63.498099 -2168.8818 0 227000 -2168.8819 -2168.8819 -0.029576693 -1.530333 0.37765119 1.0639518 -2168.8819 0 227100 -2168.8819 -2168.8819 0.35206634 0.46085504 0.24799825 0.34734572 -2168.8819 0 227200 -2168.8819 -2168.8819 -0.55651118 -0.93628945 -0.61681447 -0.11642963 -2168.8819 0 227245 -2168.8819 -2168.8819 0.11581896 0.091523241 -0.019530055 0.27546368 -2168.8819 0 Loop time of 2.01893 on 1 procs for 522 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 = -2168.83329599 -2168.88190943 -2168.88190943 Force two-norm initial, final = 12.6027 0.00137188 Force max component initial, final = 11.5362 0.00103262 Final line search alpha, max atom move = 1 0.00103262 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 56.48 Neigh | 0.66846 | 0.66846 | 0.66846 | 0.0 | 33.11 Comm | 0.093776 | 0.093776 | 0.093776 | 0.0 | 4.64 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.1157 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 362 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227245 -2169.6853 -2169.6853 -1066.4649 907.38244 -1102.4248 -3004.3524 -2169.6853 0 227300 -2169.7316 -2169.7316 -179.39596 162.39985 -601.98316 -98.60456 -2169.7316 0 227400 -2169.7336 -2169.7336 3.0465779 -17.090286 26.764371 -0.5343514 -2169.7336 0 227500 -2169.7337 -2169.7337 -4.6044589 2.5198001 -19.692883 3.359706 -2169.7337 0 227600 -2169.7338 -2169.7338 -1.1352216 -0.73174286 -1.5432839 -1.1306382 -2169.7338 0 227700 -2169.7338 -2169.7338 0.028286466 0.58398433 -0.34379488 -0.15533004 -2169.7338 0 227787 -2169.7338 -2169.7338 -0.00092459148 0.0012382783 -0.0037102803 -0.00030177243 -2169.7338 0 Loop time of 2.39745 on 1 procs for 542 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 = -2169.68530412 -2169.73376955 -2169.73376955 Force two-norm initial, final = 12.6665 4.94404e-05 Force max component initial, final = 11.2586 1.39018e-05 Final line search alpha, max atom move = 1 1.39018e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 56.58 Neigh | 0.76963 | 0.76963 | 0.76963 | 0.0 | 32.10 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 5.02 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.1502 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 378 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227787 -2170.4108 -2170.4108 -891.64373 1042.0838 -1201.9077 -2515.1073 -2170.4108 0 227800 -2170.4371 -2170.4371 -1736.8035 -1852.4086 -1624.1517 -1733.8504 -2170.4371 0 227900 -2170.4451 -2170.4451 -1.0776349 7.4187837 23.951242 -34.60293 -2170.4451 0 228000 -2170.4452 -2170.4452 8.9695459 -14.671472 18.51033 23.069779 -2170.4452 0 228100 -2170.4452 -2170.4452 1.868225 -1.9458913 5.4895175 2.0610487 -2170.4452 0 228200 -2170.4452 -2170.4452 0.18922566 0.38023274 0.065647219 0.12179702 -2170.4452 0 228300 -2170.4452 -2170.4452 0.0083141565 -0.034365675 0.052829893 0.0064782507 -2170.4452 0 228400 -2170.4452 -2170.4452 -0.0023189933 -0.017946866 -0.01394871 0.024938596 -2170.4452 0 228436 -2170.4452 -2170.4452 -0.00050830539 -0.0071740436 -0.002415892 0.0080650195 -2170.4452 0 Loop time of 2.53968 on 1 procs for 649 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 = -2170.41084653 -2170.44522076 -2170.44522076 Force two-norm initial, final = 11.3095 4.17857e-05 Force max component initial, final = 9.42266 3.02169e-05 Final line search alpha, max atom move = 1 3.02169e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 60.13 Neigh | 0.66497 | 0.66497 | 0.66497 | 0.0 | 26.18 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 4.96 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.03 Other | | 0.2207 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 353 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228436 -2170.8195 -2170.8195 -456.17546 1185.1542 -1202.6194 -1351.0612 -2170.8195 0 228500 -2170.8301 -2170.8301 -37.97183 -121.15941 -70.274499 77.518421 -2170.8301 0 228600 -2170.8305 -2170.8305 -5.4812624 0.31151582 -19.780656 3.0253526 -2170.8305 0 228700 -2170.8306 -2170.8306 -0.22107205 3.1608437 -2.722801 -1.1012589 -2170.8306 0 228800 -2170.8306 -2170.8306 1.913594 -0.25064363 3.8660419 2.1253836 -2170.8306 0 228900 -2170.8306 -2170.8306 -1.0392633 0.61485973 -2.4862625 -1.246387 -2170.8306 0 229000 -2170.8306 -2170.8306 -0.0033950845 -0.0069058971 0.007724043 -0.011003399 -2170.8306 0 229100 -2170.8306 -2170.8306 -0.0062613763 -0.0016463088 -0.0068619414 -0.010275879 -2170.8306 0 229200 -2170.8306 -2170.8306 0.00025054398 0.0037925923 -0.0038800703 0.00083910992 -2170.8306 0 229246 -2170.8306 -2170.8306 -5.1101991e-05 -0.00039070537 -0.00029419677 0.00053159617 -2170.8306 0 Loop time of 2.60041 on 1 procs for 810 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 = -2170.81949763 -2170.83056601 -2170.83056601 Force two-norm initial, final = 8.16868 2.71868e-06 Force max component initial, final = 5.06055 1.99124e-06 Final line search alpha, max atom move = 1 1.99124e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6861 | 1.6861 | 1.6861 | 0.0 | 64.84 Neigh | 0.60392 | 0.60392 | 0.60392 | 0.0 | 23.22 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 5.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.04 Other | | 0.1769 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 282 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229246 -2170.7091 -2170.7091 209.18852 1246.6142 -1111.2129 492.16419 -2170.7091 0 229300 -2170.7108 -2170.7108 -41.011249 -3.5034268 -54.5772 -64.95312 -2170.7108 0 229400 -2170.7109 -2170.7109 1.0061912 0.42696951 1.0949786 1.4966255 -2170.7109 0 229500 -2170.7109 -2170.7109 1.3713799 2.1299475 0.38424391 1.5999483 -2170.7109 0 229600 -2170.7109 -2170.7109 -0.18498272 -0.069817319 -0.12141983 -0.36371101 -2170.7109 0 229700 -2170.7109 -2170.7109 0.049972494 0.084211347 0.0017736688 0.063932466 -2170.7109 0 229800 -2170.7109 -2170.7109 0.044785597 -0.070176867 0.030228833 0.17430482 -2170.7109 0 229900 -2170.7109 -2170.7109 0.045054841 -0.010374967 0.098369206 0.047170283 -2170.7109 0 230000 -2170.7109 -2170.7109 0.0084540216 0.009873658 0.011865503 0.0036229035 -2170.7109 0 230039 -2170.7109 -2170.7109 -0.040711948 -0.015070775 -0.13558834 0.028523273 -2170.7109 0 Loop time of 2.22467 on 1 procs for 793 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 = -2170.70912605 -2170.71086357 -2170.71086357 Force two-norm initial, final = 6.52774 0.000530762 Force max component initial, final = 4.66882 0.000507926 Final line search alpha, max atom move = 1 0.000507926 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 71.22 Neigh | 0.31225 | 0.31225 | 0.31225 | 0.0 | 14.04 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 5.53 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.04 Other | | 0.2039 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230039 -2169.9711 -2169.9711 976.69941 1192.5564 -925.42909 2662.9709 -2169.9711 0 230100 -2170.0041 -2170.0041 433.04692 495.41476 513.97789 289.74813 -2170.0041 0 230200 -2170.0055 -2170.0055 -69.325898 -22.292353 -36.232683 -149.45266 -2170.0055 0 230300 -2170.0056 -2170.0056 -23.176419 -21.173868 -47.782298 -0.57309142 -2170.0056 0 230400 -2170.0056 -2170.0056 4.2133694 4.4048526 3.5782607 4.6569947 -2170.0056 0 230500 -2170.0056 -2170.0056 -0.066061031 -0.061033388 -0.067392444 -0.06975726 -2170.0056 0 230600 -2170.0056 -2170.0056 0.0036533601 0.14608369 -0.039703239 -0.095420374 -2170.0056 0 230700 -2170.0056 -2170.0056 0.034773612 0.060222499 -0.18258063 0.22667896 -2170.0056 0 230800 -2170.0056 -2170.0056 -0.0021632332 0.0032127067 0.0027792942 -0.012481701 -2170.0056 0 230900 -2170.0056 -2170.0056 -8.7497983e-06 0.00017650233 -0.00017810721 -2.4644517e-05 -2170.0056 0 231000 -2170.0056 -2170.0056 -1.196188e-07 1.2489961e-07 -4.2445071e-07 -5.9305286e-08 -2170.0056 0 231100 -2170.0056 -2170.0056 -1.2752666e-08 -2.0165449e-09 -3.0315744e-08 -5.9257086e-09 -2170.0056 0 231134 -2170.0056 -2170.0056 2.8458787e-09 6.6416075e-09 -5.8443478e-09 7.7403763e-09 -2170.0056 0 Loop time of 2.83855 on 1 procs for 1095 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 = -2169.97114132 -2170.00556204 -2170.00556204 Force two-norm initial, final = 11.6427 1.0428e-10 Force max component initial, final = 9.97381 2.89889e-11 Final line search alpha, max atom move = 1 2.89889e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 67.11 Neigh | 0.60542 | 0.60542 | 0.60542 | 0.0 | 21.33 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 4.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.04 Other | | 0.1931 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 320 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231134 -2168.68 -2168.68 1741.5471 1008.38 -661.572 4877.8334 -2168.68 0 231200 -2168.7854 -2168.7854 -21.546739 -29.281179 -17.668544 -17.690495 -2168.7854 0 231300 -2168.7873 -2168.7873 -4.6526181 -36.973318 5.0430252 17.972439 -2168.7873 0 231400 -2168.7874 -2168.7874 -91.47076 -144.35057 -120.80802 -9.2536862 -2168.7874 0 231500 -2168.7874 -2168.7874 -1.7169691 -9.0634292 9.633623 -5.7211011 -2168.7874 0 231600 -2168.7874 -2168.7874 -0.11029564 -0.27657624 0.27970206 -0.33401273 -2168.7874 0 231700 -2168.7874 -2168.7874 -0.08910643 -0.58817526 0.23408829 0.086767677 -2168.7874 0 231800 -2168.7874 -2168.7874 0.17992809 0.40292089 -0.041110454 0.17797382 -2168.7874 0 231900 -2168.7874 -2168.7874 0.047835292 0.059910738 0.091685107 -0.0080899688 -2168.7874 0 232000 -2168.7874 -2168.7874 0.0046008321 -0.042178358 0.015872536 0.040108319 -2168.7874 0 232100 -2168.7874 -2168.7874 -0.043692344 -0.045220447 -0.023803193 -0.062053392 -2168.7874 0 232193 -2168.7874 -2168.7874 -0.0010729017 -0.030527161 -0.0093766867 0.036685143 -2168.7874 0 Loop time of 2.89258 on 1 procs for 1059 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 = -2168.67999357 -2168.78740913 -2168.78740913 Force two-norm initial, final = 19.1816 0.000191293 Force max component initial, final = 18.2731 0.000137416 Final line search alpha, max atom move = 1 0.000137416 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9386 | 1.9386 | 1.9386 | 0.0 | 67.02 Neigh | 0.52911 | 0.52911 | 0.52911 | 0.0 | 18.29 Comm | 0.15566 | 0.15566 | 0.15566 | 0.0 | 5.38 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.04 Other | | 0.2679 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 371 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232193 -2167.0605 -2167.0605 2300.8444 742.40988 -400.98832 6561.1118 -2167.0605 0 232200 -2167.1857 -2167.1857 350.51901 179.91737 36.345995 835.29368 -2167.1857 0 232300 -2167.2406 -2167.2406 -109.9867 -73.175553 -175.64368 -81.140879 -2167.2406 0 232400 -2167.2427 -2167.2427 -1.3484195 -1.0638718 -2.6570924 -0.32429429 -2167.2427 0 232500 -2167.2428 -2167.2428 0.87383129 2.8589043 6.5085761 -6.7459866 -2167.2428 0 232600 -2167.2428 -2167.2428 1.4022055 2.3341272 0.53128661 1.3412026 -2167.2428 0 232700 -2167.2428 -2167.2428 0.0040358669 5.0973969 -4.3317798 -0.75350943 -2167.2428 0 232800 -2167.2428 -2167.2428 0.069890845 -0.06769452 0.22336667 0.054000381 -2167.2428 0 232900 -2167.2428 -2167.2428 0.053333477 -0.38862215 0.0093342681 0.53928831 -2167.2428 0 233000 -2167.2428 -2167.2428 0.0038366983 0.006590199 0.0077516325 -0.0028317366 -2167.2428 0 233100 -2167.2428 -2167.2428 3.0438084e-05 0.00019088249 -5.4875131e-05 -4.4693104e-05 -2167.2428 0 233200 -2167.2428 -2167.2428 4.8313802e-06 1.3521684e-05 -2.1235822e-05 2.2208278e-05 -2167.2428 0 233300 -2167.2428 -2167.2428 1.6370936e-06 5.7030301e-07 2.7108017e-06 1.630176e-06 -2167.2428 0 233376 -2167.2428 -2167.2428 -6.840297e-08 -3.5300451e-09 1.9427414e-08 -2.2110628e-07 -2167.2428 0 Loop time of 4.31811 on 1 procs for 1183 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 = -2167.06048674 -2167.24278546 -2167.24278546 Force two-norm initial, final = 25.2657 1.02161e-09 Force max component initial, final = 24.5882 8.28526e-10 Final line search alpha, max atom move = 1 8.28526e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8948 | 2.8948 | 2.8948 | 0.0 | 67.04 Neigh | 0.8992 | 0.8992 | 0.8992 | 0.0 | 20.82 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 3.61 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.03 Other | | 0.3666 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 474 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233376 -2165.3492 -2165.3492 2518.2758 404.00072 -207.77239 7358.599 -2165.3492 0 233400 -2165.5444 -2165.5444 -94.777325 16.118377 -3.6533252 -296.79703 -2165.5444 0 233500 -2165.5696 -2165.5696 40.180545 18.961736 58.579465 43.000434 -2165.5696 0 233600 -2165.5708 -2165.5708 -8.459111 -9.555909 -35.121105 19.299681 -2165.5708 0 233700 -2165.5708 -2165.5708 -13.503067 0.40423956 -39.224799 -1.6886425 -2165.5708 0 233800 -2165.5708 -2165.5708 1.6655558 0.8081696 2.9343087 1.2541892 -2165.5708 0 233900 -2165.5708 -2165.5708 -0.63140779 -0.27246742 0.8275823 -2.4493382 -2165.5708 0 234000 -2165.5708 -2165.5708 0.2327191 0.17809332 0.17449126 0.34557272 -2165.5708 0 234100 -2165.5708 -2165.5708 -0.0077708801 -0.011956732 0.012309135 -0.023665043 -2165.5708 0 234200 -2165.5708 -2165.5708 0.023001763 0.038096167 -0.017965614 0.048874734 -2165.5708 0 234300 -2165.5708 -2165.5708 0.00051394274 0.0095404777 -0.0022083169 -0.0057903325 -2165.5708 0 234400 -2165.5708 -2165.5708 -0.0023201366 -0.0010035734 -0.00095794204 -0.0049988943 -2165.5708 0 234450 -2165.5708 -2165.5708 4.7565287e-05 4.0939915e-05 0.00025867162 -0.00015691567 -2165.5708 0 Loop time of 4.05464 on 1 procs for 1074 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 = -2165.34924574 -2165.57079958 -2165.57079958 Force two-norm initial, final = 28.17 5.76727e-06 Force max component initial, final = 27.5907 1.7243e-06 Final line search alpha, max atom move = 1 1.7243e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5359 | 2.5359 | 2.5359 | 0.0 | 62.54 Neigh | 1.0016 | 1.0016 | 1.0016 | 0.0 | 24.70 Comm | 0.15252 | 0.15252 | 0.15252 | 0.0 | 3.76 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.03 Other | | 0.3631 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 514 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234450 -2163.7009 -2163.7009 2515.6265 118.73114 -68.153899 7496.3022 -2163.7009 0 234500 -2163.9132 -2163.9132 -74.92798 -164.34783 39.899715 -100.33582 -2163.9132 0 234600 -2163.9243 -2163.9243 -14.056389 75.118493 -1.3707345 -115.91693 -2163.9243 0 234700 -2163.9247 -2163.9247 0.29584198 -5.1619244 4.2732365 1.7762139 -2163.9247 0 234800 -2163.9247 -2163.9247 -7.5663082 -7.1367552 -7.8397773 -7.7223922 -2163.9247 0 234900 -2163.9247 -2163.9247 0.33221628 0.26294105 0.38655233 0.34715546 -2163.9247 0 235000 -2163.9247 -2163.9247 -0.19200823 -0.43985245 0.77408744 -0.9102597 -2163.9247 0 235100 -2163.9247 -2163.9247 0.077262098 0.052918883 0.081499767 0.097367643 -2163.9247 0 235200 -2163.9247 -2163.9247 -0.024881394 -0.023999242 -0.028173935 -0.022471005 -2163.9247 0 235300 -2163.9247 -2163.9247 0.010191608 0.01721959 0.0045840349 0.008771198 -2163.9247 0 235400 -2163.9247 -2163.9247 4.0450379e-05 0.00013635983 0.00020084288 -0.00021585157 -2163.9247 0 235500 -2163.9247 -2163.9247 -8.3590637e-06 -1.6273945e-05 -2.8820041e-06 -5.9212417e-06 -2163.9247 0 235549 -2163.9247 -2163.9247 2.7238063e-07 1.8183088e-06 1.7963247e-06 -2.7974916e-06 -2163.9247 0 Loop time of 3.78434 on 1 procs for 1099 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 = -2163.70086504 -2163.92474506 -2163.92474506 Force two-norm initial, final = 28.6482 1.4338e-08 Force max component initial, final = 28.1229 1.04943e-08 Final line search alpha, max atom move = 1 1.04943e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4972 | 2.4972 | 2.4972 | 0.0 | 65.99 Neigh | 0.80998 | 0.80998 | 0.80998 | 0.0 | 21.40 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 3.65 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.03 Other | | 0.3377 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 436 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235549 -2162.1966 -2162.1966 2359.7755 -83.719801 -3.5645383 7166.6108 -2162.1966 0 235600 -2162.3855 -2162.3855 -41.840823 -33.679728 -14.290606 -77.552135 -2162.3855 0 235700 -2162.3975 -2162.3975 -2.7302787 11.685303 -7.8880966 -11.988043 -2162.3975 0 235800 -2162.3977 -2162.3977 1.3686372 -4.4606421 12.350348 -3.783794 -2162.3977 0 235900 -2162.3978 -2162.3978 0.76475709 0.67985967 0.49541344 1.1189982 -2162.3978 0 236000 -2162.3978 -2162.3978 0.25923603 0.48690656 -0.19572224 0.48652376 -2162.3978 0 236100 -2162.3978 -2162.3978 -1.7321924 -2.1281557 -2.5637883 -0.50463332 -2162.3978 0 236200 -2162.3978 -2162.3978 0.17520917 0.36247257 0.050849203 0.11230574 -2162.3978 0 236300 -2162.3978 -2162.3978 -0.021827541 0.12727993 -0.12492027 -0.067842286 -2162.3978 0 236320 -2162.3978 -2162.3978 -0.055996271 -0.001677809 -0.18073466 0.01442365 -2162.3978 0 Loop time of 2.16178 on 1 procs for 771 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 = -2162.19656079 -2162.39777607 -2162.39777607 Force two-norm initial, final = 27.3827 0.000772799 Force max component initial, final = 26.9019 0.00067879 Final line search alpha, max atom move = 1 0.00067879 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 60.67 Neigh | 0.5632 | 0.5632 | 0.5632 | 0.0 | 26.05 Comm | 0.092763 | 0.092763 | 0.092763 | 0.0 | 4.29 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.016541 | 0.016541 | 0.016541 | 0.0 | 0.77 Other | | 0.1775 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 400 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236320 -2160.8697 -2160.8697 2100.4854 -216.04861 23.316902 6494.1878 -2160.8697 0 236400 -2161.0316 -2161.0316 3.0785941 13.535418 -43.967067 39.667432 -2161.0316 0 236500 -2161.0351 -2161.0351 -0.14818447 35.014768 -32.498811 -2.9605107 -2161.0351 0 236600 -2161.0354 -2161.0354 -15.431616 -16.674967 -18.221073 -11.398807 -2161.0354 0 236700 -2161.0355 -2161.0355 -0.30248179 0.71766889 0.79993331 -2.4250476 -2161.0355 0 236800 -2161.0355 -2161.0355 -1.0716084 -2.1530288 0.082562458 -1.144359 -2161.0355 0 236875 -2161.0355 -2161.0355 0.0057319059 0.012628226 0.011803854 -0.0072363625 -2161.0355 0 Loop time of 1.60805 on 1 procs for 555 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 = -2160.86971601 -2161.03545619 -2161.03545619 Force two-norm initial, final = 24.8298 7.9363e-05 Force max component initial, final = 24.3919 4.74606e-05 Final line search alpha, max atom move = 1 4.74606e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91102 | 0.91102 | 0.91102 | 0.0 | 56.65 Neigh | 0.50871 | 0.50871 | 0.50871 | 0.0 | 31.64 Comm | 0.065267 | 0.065267 | 0.065267 | 0.0 | 4.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.1223 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 410 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236875 -2159.7297 -2159.7297 1851.5822 -242.73397 61.749956 5735.7307 -2159.7297 0 236900 -2159.8421 -2159.8421 -51.417016 -18.663224 -92.283883 -43.303941 -2159.8421 0 237000 -2159.8563 -2159.8563 -152.07469 -236.04055 -332.23095 112.04743 -2159.8563 0 237100 -2159.8581 -2159.8581 -0.014669703 5.6285482 1.9927348 -7.6652921 -2159.8581 0 237200 -2159.8581 -2159.8581 -5.7079493 -7.1103578 -3.8287899 -6.1847003 -2159.8581 0 237300 -2159.8582 -2159.8582 0.19354568 0.14151169 0.25423372 0.18489164 -2159.8582 0 237400 -2159.8582 -2159.8582 -0.076734533 -0.3226587 -0.10119585 0.19365095 -2159.8582 0 237500 -2159.8582 -2159.8582 -0.050654507 -0.12823534 -0.050934604 0.027206425 -2159.8582 0 237600 -2159.8582 -2159.8582 -0.15785224 0.02409743 -0.55244945 0.05479529 -2159.8582 0 237700 -2159.8582 -2159.8582 -0.014354218 -0.001751376 -0.026421988 -0.014889291 -2159.8582 0 237800 -2159.8582 -2159.8582 -0.008068534 -0.013203847 -0.0075910046 -0.0034107503 -2159.8582 0 237900 -2159.8582 -2159.8582 -0.014382943 -0.019719003 -0.0030501395 -0.020379686 -2159.8582 0 238000 -2159.8582 -2159.8582 -2.4478024e-05 -0.0047367035 -0.0084417776 0.013105047 -2159.8582 0 238100 -2159.8582 -2159.8582 -3.9921288e-05 -0.00010547071 -0.0001774957 0.00016320255 -2159.8582 0 238178 -2159.8582 -2159.8582 7.9727833e-06 5.9074609e-06 8.8765704e-06 9.1343188e-06 -2159.8582 0 Loop time of 3.24599 on 1 procs for 1303 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 = -2159.72968214 -2159.8581528 -2159.8581528 Force two-norm initial, final = 21.9367 5.53883e-08 Force max component initial, final = 21.5548 3.43264e-08 Final line search alpha, max atom move = 1 3.43264e-08 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.206 | 2.206 | 2.206 | 0.0 | 67.96 Neigh | 0.59724 | 0.59724 | 0.59724 | 0.0 | 18.40 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 3.67 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.05 Other | | 0.3219 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 384 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238178 -2158.7722 -2158.7722 1530.1263 -323.99574 59.322041 4855.0525 -2158.7722 0 238200 -2158.852 -2158.852 -387.7468 -228.94876 -299.93648 -634.35514 -2158.852 0 238300 -2158.8647 -2158.8647 -75.341559 -41.26029 -117.24898 -67.515403 -2158.8647 0 238400 -2158.8655 -2158.8655 23.296266 -1.1434891 58.887339 12.144947 -2158.8655 0 238500 -2158.8656 -2158.8656 -3.6895191 -1.9746833 -7.118697 -1.9751769 -2158.8656 0 238600 -2158.8656 -2158.8656 -8.0505627 -2.2837655 -9.6960277 -12.171895 -2158.8656 0 238700 -2158.8656 -2158.8656 -0.19238477 0.12805155 -0.75849207 0.053286218 -2158.8656 0 238800 -2158.8656 -2158.8656 0.016995692 -0.32398057 0.02298119 0.35198645 -2158.8656 0 238865 -2158.8656 -2158.8656 -3.9097408e-05 -0.0075676663 0.0083314405 -0.00088106646 -2158.8656 0 Loop time of 1.77028 on 1 procs for 687 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 = -2158.77221513 -2158.86558971 -2158.86558971 Force two-norm initial, final = 18.5973 0.000118271 Force max component initial, final = 18.2542 3.13365e-05 Final line search alpha, max atom move = 1 3.13365e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99013 | 0.99013 | 0.99013 | 0.0 | 55.93 Neigh | 0.51065 | 0.51065 | 0.51065 | 0.0 | 28.85 Comm | 0.082201 | 0.082201 | 0.082201 | 0.0 | 4.64 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.04 Other | | 0.1863 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 430 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238865 -2157.9889 -2157.9889 1261.8123 -285.59183 63.497308 4007.5315 -2157.9889 0 238900 -2158.0475 -2158.0475 -152.25755 -96.577569 -221.34229 -138.85278 -2158.0475 0 239000 -2158.0531 -2158.0531 1.7071735 -62.568736 35.638642 32.051614 -2158.0531 0 239100 -2158.0532 -2158.0532 34.468945 53.689433 23.946252 25.771151 -2158.0532 0 239200 -2158.0532 -2158.0532 -0.56669466 -0.28919524 -0.78919696 -0.62169178 -2158.0532 0 239300 -2158.0532 -2158.0532 0.00069417568 -0.39145026 -0.25202654 0.64555933 -2158.0532 0 239400 -2158.0532 -2158.0532 0.0050222973 0.013461479 -0.023248094 0.024853507 -2158.0532 0 239459 -2158.0532 -2158.0532 0.0062984834 -0.035594832 0.041890682 0.0125996 -2158.0532 0 Loop time of 1.70485 on 1 procs for 594 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 = -2157.9889185 -2158.0532358 -2158.0532358 Force two-norm initial, final = 15.3571 0.00021276 Force max component initial, final = 15.074 0.000157619 Final line search alpha, max atom move = 1 0.000157619 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9843 | 0.9843 | 0.9843 | 0.0 | 57.74 Neigh | 0.46774 | 0.46774 | 0.46774 | 0.0 | 27.44 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 6.52 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1407 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 362 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239459 -2157.372 -2157.372 958.23721 -293.13291 30.91593 3136.9286 -2157.372 0 239500 -2157.4092 -2157.4092 9.9350221 53.763033 -20.741505 -3.2164617 -2157.4092 0 239600 -2157.4123 -2157.4123 46.120617 67.664145 1.3479365 69.349768 -2157.4123 0 239700 -2157.4124 -2157.4124 -0.77377521 -1.3750052 -0.45693515 -0.4893853 -2157.4124 0 239800 -2157.4124 -2157.4124 0.78065607 2.7699989 -0.6225123 0.19448164 -2157.4124 0 239900 -2157.4124 -2157.4124 -0.13475615 -0.55753835 -0.26623775 0.41950766 -2157.4124 0 240000 -2157.4124 -2157.4124 -0.3403917 0.76255759 -1.5452109 -0.2385218 -2157.4124 0 240100 -2157.4124 -2157.4124 0.094663272 -0.27460613 -0.075399954 0.63399591 -2157.4124 0 240200 -2157.4124 -2157.4124 0.0055197322 0.00016803389 0.01925364 -0.0028624776 -2157.4124 0 240300 -2157.4124 -2157.4124 0.0022241031 0.0093872034 0.0077342867 -0.010449181 -2157.4124 0 240400 -2157.4124 -2157.4124 -0.0034260978 -0.00082456246 -0.0019049716 -0.0075487594 -2157.4124 0 240500 -2157.4124 -2157.4124 -0.0031359405 -0.00048030744 -0.0008215263 -0.0081059877 -2157.4124 0 240600 -2157.4124 -2157.4124 0.00073581761 0.001885837 0.0048426138 -0.004520998 -2157.4124 0 240625 -2157.4124 -2157.4124 -0.0025357683 -0.0027414662 -0.0023569662 -0.0025088726 -2157.4124 0 Loop time of 3.75671 on 1 procs for 1166 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 = -2157.37204299 -2157.41237515 -2157.41237515 Force two-norm initial, final = 12.0449 1.67789e-05 Force max component initial, final = 11.8036 1.03188e-05 Final line search alpha, max atom move = 1 1.03188e-05 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6475 | 2.6475 | 2.6475 | 0.0 | 70.47 Neigh | 0.6128 | 0.6128 | 0.6128 | 0.0 | 16.31 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 4.43 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.03 Other | | 0.3282 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 306 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240625 -2156.9143 -2156.9143 704.74072 -219.86784 11.624814 2322.4652 -2156.9143 0 240700 -2156.9362 -2156.9362 101.01094 260.3606 5.1757417 37.496469 -2156.9362 0 240800 -2156.9367 -2156.9367 -60.501814 -57.689949 -66.572162 -57.243332 -2156.9367 0 240900 -2156.9368 -2156.9368 -2.3752179 -3.0132792 2.0412891 -6.1536636 -2156.9368 0 241000 -2156.9368 -2156.9368 -0.68349312 -0.074058679 -0.87574688 -1.1006738 -2156.9368 0 241100 -2156.9368 -2156.9368 0.1117814 0.77683142 -0.26705903 -0.17442818 -2156.9368 0 241200 -2156.9368 -2156.9368 0.021458239 0.010610402 0.010093804 0.043670512 -2156.9368 0 241300 -2156.9368 -2156.9368 0.00041643563 0.00028516191 0.00036312231 0.00060102266 -2156.9368 0 241328 -2156.9368 -2156.9368 5.8503443e-05 9.2188435e-05 2.9800973e-05 5.3520921e-05 -2156.9368 0 Loop time of 2.55188 on 1 procs for 703 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.91432372 -2156.93679793 -2156.93679793 Force two-norm initial, final = 8.91972 9.11926e-07 Force max component initial, final = 8.74143 3.47064e-07 Final line search alpha, max atom move = 1 3.47064e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7123 | 1.7123 | 1.7123 | 0.0 | 67.10 Neigh | 0.584 | 0.584 | 0.584 | 0.0 | 22.89 Comm | 0.094179 | 0.094179 | 0.094179 | 0.0 | 3.69 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.03 Other | | 0.1605 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 320 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241328 -2156.6084 -2156.6084 478.47743 -153.97911 25.417661 1563.9937 -2156.6084 0 241400 -2156.6184 -2156.6184 -15.528229 39.12914 -84.550384 -1.1634445 -2156.6184 0 241500 -2156.6186 -2156.6186 -1.3145298 1.6636764 13.148564 -18.75583 -2156.6186 0 241600 -2156.6186 -2156.6186 -1.8978912 0.15436539 -2.0197393 -3.8282996 -2156.6186 0 241700 -2156.6186 -2156.6186 0.11480491 0.50652402 -0.12015282 -0.041956471 -2156.6186 0 241800 -2156.6186 -2156.6186 0.0013766273 -0.095535 0.042142823 0.057522059 -2156.6186 0 241845 -2156.6186 -2156.6186 0.027198651 0.049088024 0.030231297 0.0022766306 -2156.6186 0 Loop time of 1.73776 on 1 procs for 517 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 = -2156.60841719 -2156.61862497 -2156.61862497 Force two-norm initial, final = 6.00801 0.000227387 Force max component initial, final = 5.8879 0.000184829 Final line search alpha, max atom move = 1 0.000184829 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 65.88 Neigh | 0.41329 | 0.41329 | 0.41329 | 0.0 | 23.78 Comm | 0.091069 | 0.091069 | 0.091069 | 0.0 | 5.24 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.03 Other | | 0.0878 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241845 -2156.4503 -2156.4503 253.2519 -55.695915 21.669981 793.78163 -2156.4503 0 241900 -2156.4529 -2156.4529 -3.7546225 -4.5777488 -4.6562863 -2.0298323 -2156.4529 0 242000 -2156.4531 -2156.4531 -2.3111789 -6.0661086 -0.093760892 -0.77366728 -2156.4531 0 242100 -2156.4531 -2156.4531 -0.96047145 -3.1736253 -3.5887308 3.8809418 -2156.4531 0 242200 -2156.4531 -2156.4531 -0.62258703 -0.59666243 -0.48689643 -0.78420224 -2156.4531 0 242298 -2156.4531 -2156.4531 0.061402998 0.098291731 0.095294594 -0.0093773296 -2156.4531 0 Loop time of 1.77389 on 1 procs for 453 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 = -2156.45033473 -2156.45307605 -2156.45307605 Force two-norm initial, final = 3.04468 0.000538471 Force max component initial, final = 2.98876 0.00037012 Final line search alpha, max atom move = 1 0.00037012 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1659 | 1.1659 | 1.1659 | 0.0 | 65.73 Neigh | 0.45262 | 0.45262 | 0.45262 | 0.0 | 25.52 Comm | 0.051033 | 0.051033 | 0.051033 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.03 Other | | 0.1037 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 246 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242298 -2156.439 -2156.439 45.033509 26.387818 10.122661 98.590049 -2156.439 0 242300 -2156.439 -2156.439 -4.5167114 -1.1208741 -1.5937878 -10.835472 -2156.439 0 242400 -2156.439 -2156.439 -0.082914301 -0.4793686 -0.20286186 0.43348756 -2156.439 0 242500 -2156.439 -2156.439 0.037349275 0.028255253 -0.071981176 0.15577375 -2156.439 0 242600 -2156.439 -2156.439 0.0073946121 -0.035350261 0.024464875 0.033069223 -2156.439 0 242700 -2156.439 -2156.439 -0.00012200747 -0.0012229804 0.00085034964 6.6083906e-06 -2156.439 0 242800 -2156.439 -2156.439 -1.6454436e-05 3.9296941e-05 -4.55306e-05 -4.3129651e-05 -2156.439 0 242900 -2156.439 -2156.439 -1.44944e-08 1.9818694e-07 -2.8014382e-07 3.847367e-08 -2156.439 0 242907 -2156.439 -2156.439 3.0063206e-08 6.7133573e-08 2.5686871e-09 2.0487359e-08 -2156.439 0 Loop time of 1.95853 on 1 procs for 609 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 = -2156.43897518 -2156.43900549 -2156.43900549 Force two-norm initial, final = 0.38946 7.87203e-10 Force max component initial, final = 0.371242 2.52794e-10 Final line search alpha, max atom move = 1 2.52794e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 77.66 Neigh | 0.19791 | 0.19791 | 0.19791 | 0.0 | 10.11 Comm | 0.056749 | 0.056749 | 0.056749 | 0.0 | 2.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.1819 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242907 -2156.5736 -2156.5736 -208.09797 42.548832 -21.135876 -645.70685 -2156.5736 0 243000 -2156.5754 -2156.5754 1.6749599 7.019792 -22.892585 20.897673 -2156.5754 0 243100 -2156.5754 -2156.5754 0.60850138 4.7747043 1.9407924 -4.8899925 -2156.5754 0 243200 -2156.5754 -2156.5754 0.013154423 -0.082893168 0.075364518 0.046991919 -2156.5754 0 243287 -2156.5755 -2156.5755 0.062048945 0.10991538 0.098972335 -0.022740875 -2156.5755 0 Loop time of 1.44979 on 1 procs for 380 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 = -2156.57361918 -2156.57545022 -2156.57545022 Force two-norm initial, final = 2.47511 0.000703075 Force max component initial, final = 2.43145 0.000413864 Final line search alpha, max atom move = 1 0.000413864 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72739 | 0.72739 | 0.72739 | 0.0 | 50.17 Neigh | 0.49923 | 0.49923 | 0.49923 | 0.0 | 34.43 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 8.08 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.03 Other | | 0.1055 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 236 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243287 -2156.8553 -2156.8553 -410.01813 131.52156 -21.090729 -1340.4852 -2156.8553 0 243300 -2156.8609 -2156.8609 -40.253595 -80.446053 -22.31522 -17.999512 -2156.8609 0 243400 -2156.8631 -2156.8631 -8.7777701 -16.158367 -4.9628535 -5.2120895 -2156.8631 0 243500 -2156.8633 -2156.8633 -0.075704202 -0.9817436 3.6791614 -2.9245304 -2156.8633 0 243600 -2156.8633 -2156.8633 0.30201775 0.37151701 0.27711699 0.25741923 -2156.8633 0 243700 -2156.8633 -2156.8633 -0.075084237 0.60196546 0.075539578 -0.90275775 -2156.8633 0 243800 -2156.8633 -2156.8633 0.051017759 0.17226323 0.070890786 -0.090100736 -2156.8633 0 243900 -2156.8633 -2156.8633 0.11684545 0.0147359 0.14579158 0.19000888 -2156.8633 0 244000 -2156.8633 -2156.8633 0.0024759806 -0.022707417 -0.0049402704 0.035075629 -2156.8633 0 244100 -2156.8633 -2156.8633 -0.041668365 -0.014082725 0.075853262 -0.18677563 -2156.8633 0 244156 -2156.8633 -2156.8633 -0.0031339929 -0.0032367378 -0.005211007 -0.00095423379 -2156.8633 0 Loop time of 2.66294 on 1 procs for 869 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.85528574 -2156.86333459 -2156.86333459 Force two-norm initial, final = 5.14942 9.04841e-05 Force max component initial, final = 5.04734 1.96187e-05 Final line search alpha, max atom move = 1 1.96187e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9152 | 1.9152 | 1.9152 | 0.0 | 71.92 Neigh | 0.42172 | 0.42172 | 0.42172 | 0.0 | 15.84 Comm | 0.093992 | 0.093992 | 0.093992 | 0.0 | 3.53 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.2308 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 312 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244156 -2157.2884 -2157.2884 -624.20843 171.42278 -23.486594 -2020.5615 -2157.2884 0 244200 -2157.3057 -2157.3057 -154.4959 -112.55007 -170.07981 -180.85783 -2157.3057 0 244300 -2157.3069 -2157.3069 -55.505448 -79.739703 4.1583447 -90.934985 -2157.3069 0 244400 -2157.3071 -2157.3071 -2.2342821 -3.1074759 -1.4954292 -2.0999411 -2157.3071 0 244500 -2157.3071 -2157.3071 -7.1635622 -8.9988926 -14.175982 1.6841882 -2157.3071 0 244600 -2157.3071 -2157.3071 0.33103571 0.090567277 -0.021279514 0.92381937 -2157.3071 0 244700 -2157.3071 -2157.3071 0.17075989 0.41338759 -0.1402148 0.23910688 -2157.3071 0 244800 -2157.3071 -2157.3071 0.14664661 -0.081575692 0.17752779 0.34398772 -2157.3071 0 244900 -2157.3071 -2157.3071 0.15895997 0.23062547 0.32970037 -0.083445927 -2157.3071 0 245000 -2157.3071 -2157.3071 -0.15169511 -0.21844063 -0.083320098 -0.1533246 -2157.3071 0 245068 -2157.3071 -2157.3071 -0.00083252472 0.11596305 -0.049026099 -0.069434528 -2157.3071 0 Loop time of 2.81459 on 1 procs for 912 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 = -2157.28837781 -2157.30711082 -2157.30711082 Force two-norm initial, final = 7.75278 0.000712785 Force max component initial, final = 7.60702 0.000436483 Final line search alpha, max atom move = 1 0.000436483 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8853 | 1.8853 | 1.8853 | 0.0 | 66.98 Neigh | 0.59336 | 0.59336 | 0.59336 | 0.0 | 21.08 Comm | 0.12188 | 0.12188 | 0.12188 | 0.0 | 4.33 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.04 Other | | 0.2128 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 308 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245068 -2157.8795 -2157.8795 -847.44747 206.57027 -43.321925 -2705.5908 -2157.8795 0 245100 -2157.9107 -2157.9107 -101.26487 -94.548032 -220.09872 10.852146 -2157.9107 0 245200 -2157.9134 -2157.9134 -17.45294 -29.155271 -34.263173 11.059624 -2157.9134 0 245300 -2157.9136 -2157.9136 1.2544452 -0.96311579 2.5075231 2.2189284 -2157.9136 0 245400 -2157.9136 -2157.9136 -1.7278106 -0.72451364 -3.0762445 -1.3826737 -2157.9136 0 245500 -2157.9137 -2157.9137 0.16656526 0.13566132 0.21056393 0.15347053 -2157.9137 0 245600 -2157.9137 -2157.9137 0.011912001 -0.034620897 0.17857707 -0.10822017 -2157.9137 0 245700 -2157.9137 -2157.9137 -0.078133808 -0.19732737 0.047496235 -0.084570291 -2157.9137 0 245800 -2157.9137 -2157.9137 0.060243278 0.08305839 0.077764572 0.019906874 -2157.9137 0 245824 -2157.9137 -2157.9137 -0.017150184 0.018279673 -0.052576253 -0.01715397 -2157.9137 0 Loop time of 2.05759 on 1 procs for 756 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 = -2157.8795243 -2157.91365145 -2157.91365145 Force two-norm initial, final = 10.3731 0.000231039 Force max component initial, final = 10.184 0.00019785 Final line search alpha, max atom move = 1 0.00019785 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 53.59 Neigh | 0.63504 | 0.63504 | 0.63504 | 0.0 | 30.86 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 5.89 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.1976 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 348 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245824 -2158.6367 -2158.6367 -1043.197 254.99935 -42.807408 -3341.783 -2158.6367 0 245900 -2158.6887 -2158.6887 -15.916524 -18.078181 -17.095436 -12.575956 -2158.6887 0 246000 -2158.6904 -2158.6904 -8.6662835 -12.000702 -5.2492777 -8.748871 -2158.6904 0 246100 -2158.6904 -2158.6904 -0.61799399 -0.28971613 -2.5726925 1.0084267 -2158.6904 0 246200 -2158.6904 -2158.6904 -2.9624019 -2.130788 -6.9059543 0.14953658 -2158.6904 0 246300 -2158.6904 -2158.6904 0.46411995 0.74819785 0.062328248 0.58183376 -2158.6904 0 246400 -2158.6904 -2158.6904 -0.047737327 -0.038042822 -0.048861773 -0.056307387 -2158.6904 0 246498 -2158.6904 -2158.6904 -0.00047105614 -0.00019822892 0.00034183147 -0.001556771 -2158.6904 0 Loop time of 2.27108 on 1 procs for 674 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 = -2158.63668764 -2158.69039986 -2158.69039986 Force two-norm initial, final = 12.8135 6.5557e-06 Force max component initial, final = 12.5751 5.85812e-06 Final line search alpha, max atom move = 1 5.85812e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 65.67 Neigh | 0.46127 | 0.46127 | 0.46127 | 0.0 | 20.31 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 6.46 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.03 Other | | 0.1707 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 340 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246498 -2159.5671 -2159.5671 -1275.3962 241.16486 -60.191672 -4007.1617 -2159.5671 0 246500 -2159.571 -2159.571 -364.25907 -463.3127 -473.97103 -155.49346 -2159.571 0 246600 -2159.6439 -2159.6439 -13.919312 -15.479385 -10.986357 -15.292194 -2159.6439 0 246700 -2159.6455 -2159.6455 -11.43879 -26.684915 -14.965297 7.3338433 -2159.6455 0 246800 -2159.6455 -2159.6455 -5.6117231 2.9112786 -3.666767 -16.079681 -2159.6455 0 246900 -2159.6455 -2159.6455 -0.15262805 -0.1896575 -0.038574212 -0.22965242 -2159.6455 0 247000 -2159.6455 -2159.6455 0.1273889 0.22630186 -0.017381886 0.17324673 -2159.6455 0 247100 -2159.6455 -2159.6455 0.017598774 0.03227023 0.018303048 0.0022230446 -2159.6455 0 247200 -2159.6455 -2159.6455 0.017339021 0.021546098 0.013465777 0.017005187 -2159.6455 0 247300 -2159.6455 -2159.6455 -0.001469788 -0.0042201629 0.0031198862 -0.0033090872 -2159.6455 0 247400 -2159.6455 -2159.6455 -0.0063991144 0.0017667284 -0.01750686 -0.0034572116 -2159.6455 0 247500 -2159.6455 -2159.6455 -0.0017164416 -0.00096658871 -0.0024584787 -0.0017242573 -2159.6455 0 247600 -2159.6455 -2159.6455 -0.013360072 -0.0041780904 -0.023852461 -0.012049666 -2159.6455 0 247700 -2159.6455 -2159.6455 -7.5790228e-07 2.32567e-05 -1.0628386e-05 -1.4902021e-05 -2159.6455 0 247767 -2159.6455 -2159.6455 -1.7615449e-07 -6.1110926e-08 4.9704169e-06 -5.4377694e-06 -2159.6455 0 Loop time of 4.51411 on 1 procs for 1269 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 = -2159.56711081 -2159.64548496 -2159.64548496 Force two-norm initial, final = 15.3452 2.81634e-08 Force max component initial, final = 15.0738 2.04554e-08 Final line search alpha, max atom move = 1 2.04554e-08 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.103 | 3.103 | 3.103 | 0.0 | 68.74 Neigh | 0.81733 | 0.81733 | 0.81733 | 0.0 | 18.11 Comm | 0.15504 | 0.15504 | 0.15504 | 0.0 | 3.43 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.04 Other | | 0.4367 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 336 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247767 -2160.6775 -2160.6775 -1480.7608 229.07429 -51.258161 -4620.0985 -2160.6775 0 247800 -2160.7745 -2160.7745 35.489941 139.89452 -125.69046 92.265757 -2160.7745 0 247900 -2160.783 -2160.783 -44.809582 21.846077 -39.66326 -116.61156 -2160.783 0 248000 -2160.7841 -2160.7841 1.3157271 9.1259384 -3.8184397 -1.3603173 -2160.7841 0 248100 -2160.7841 -2160.7841 1.3611389 10.708593 -8.1491449 1.5239682 -2160.7841 0 248200 -2160.7841 -2160.7841 -0.3435784 -3.3129977 0.29785382 1.9844087 -2160.7841 0 248300 -2160.7841 -2160.7841 0.80642684 1.3690005 2.0647547 -1.0144747 -2160.7841 0 248400 -2160.7841 -2160.7841 0.34742704 0.38855114 0.59190313 0.061826853 -2160.7841 0 248457 -2160.7841 -2160.7841 0.15911431 -0.028907975 0.36826707 0.13798383 -2160.7841 0 Loop time of 2.61085 on 1 procs for 690 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 = -2160.6774568 -2160.78409349 -2160.78409349 Force two-norm initial, final = 17.68 0.00165221 Force max component initial, final = 17.3724 0.00138416 Final line search alpha, max atom move = 1 0.00138416 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 54.58 Neigh | 0.90787 | 0.90787 | 0.90787 | 0.0 | 34.77 Comm | 0.1412 | 0.1412 | 0.1412 | 0.0 | 5.41 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.03 Other | | 0.1358 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 460 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248457 -2161.9694 -2161.9694 -1689.711 163.48188 -47.371127 -5185.2438 -2161.9694 0 248500 -2162.0977 -2162.0977 186.75518 -118.63252 869.28805 -190.38999 -2162.0977 0 248600 -2162.1072 -2162.1072 -34.577615 -65.825736 15.37676 -53.28387 -2162.1072 0 248700 -2162.1073 -2162.1073 -1.9932042 -2.919199 -3.2063963 0.1459828 -2162.1073 0 248800 -2162.1073 -2162.1073 -2.0541567 -4.2213635 -3.7445717 1.8034652 -2162.1073 0 248900 -2162.1073 -2162.1073 0.14318958 0.21166067 0.073430056 0.14447802 -2162.1073 0 249000 -2162.1073 -2162.1073 0.070376665 -0.077307895 0.18792214 0.10051575 -2162.1073 0 249100 -2162.1073 -2162.1073 0.0088543053 0.014673725 0.010521138 0.0013680531 -2162.1073 0 249200 -2162.1073 -2162.1073 -0.00084644552 -0.00039705187 0.0038650408 -0.0060073255 -2162.1073 0 249224 -2162.1073 -2162.1073 -0.0016591739 -0.0028171249 -0.0045730765 0.0024126796 -2162.1073 0 Loop time of 2.31738 on 1 procs for 767 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 = -2161.96935426 -2162.10733971 -2162.10733971 Force two-norm initial, final = 19.826 3.44672e-05 Force max component initial, final = 19.4881 1.71792e-05 Final line search alpha, max atom move = 1 1.71792e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 61.68 Neigh | 0.60328 | 0.60328 | 0.60328 | 0.0 | 26.03 Comm | 0.092658 | 0.092658 | 0.092658 | 0.0 | 4.00 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.04 Other | | 0.191 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 388 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249224 -2163.4345 -2163.4345 -1842.619 103.20822 3.4305746 -5634.4957 -2163.4345 0 249300 -2163.5977 -2163.5977 39.875594 24.721615 47.828841 47.076325 -2163.5977 0 249400 -2163.6012 -2163.6012 4.8455554 5.8144763 -0.39484659 9.1170367 -2163.6012 0 249500 -2163.6013 -2163.6013 0.74026136 0.36954633 0.40120365 1.4500341 -2163.6013 0 249600 -2163.6013 -2163.6013 -0.31853882 -0.13707241 -0.18620994 -0.63233412 -2163.6013 0 249700 -2163.6013 -2163.6013 0.58876013 0.23931513 0.70636146 0.82060378 -2163.6013 0 249800 -2163.6013 -2163.6013 -0.16522035 -0.71485552 0.069600603 0.14959387 -2163.6013 0 249900 -2163.6013 -2163.6013 -0.094450055 -0.10700786 -0.099699267 -0.076643037 -2163.6013 0 250000 -2163.6013 -2163.6013 0.00066292316 -0.00035088922 -0.00038613557 0.0027257943 -2163.6013 0 250100 -2163.6013 -2163.6013 0.00063208135 0.0065054724 -0.00024139461 -0.0043678337 -2163.6013 0 250200 -2163.6013 -2163.6013 0.0015375205 0.0022467531 -0.00081711003 0.0031829184 -2163.6013 0 250300 -2163.6013 -2163.6013 0.0081389499 0.021627174 -0.013857253 0.016646929 -2163.6013 0 250400 -2163.6013 -2163.6013 0.0030045393 0.0099816527 -0.00075911984 -0.00020891493 -2163.6013 0 250500 -2163.6013 -2163.6013 0.0095370442 0.0010751865 0.01039912 0.017136826 -2163.6013 0 250600 -2163.6013 -2163.6013 -0.00057240338 -0.0023905513 0.000390326 0.00028301514 -2163.6013 0 250700 -2163.6013 -2163.6013 -0.00023140289 -0.00062693911 9.3422978e-05 -0.00016069254 -2163.6013 0 250800 -2163.6013 -2163.6013 6.9589859e-07 5.774091e-07 7.2196276e-07 7.8832391e-07 -2163.6013 0 250900 -2163.6013 -2163.6013 -1.0952773e-07 1.7782176e-08 -1.1843453e-07 -2.2793085e-07 -2163.6013 0 250935 -2163.6013 -2163.6013 7.9290999e-09 8.3318605e-09 -4.2747788e-09 1.9730218e-08 -2163.6013 0 Loop time of 4.97724 on 1 procs for 1711 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 = -2163.43450531 -2163.6012997 -2163.6012997 Force two-norm initial, final = 21.5355 9.15979e-11 Force max component initial, final = 21.1653 7.4117e-11 Final line search alpha, max atom move = 1 7.4117e-11 Iterations, force evaluations = 1711 3422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.487 | 3.487 | 3.487 | 0.0 | 70.06 Neigh | 0.70887 | 0.70887 | 0.70887 | 0.0 | 14.24 Comm | 0.22915 | 0.22915 | 0.22915 | 0.0 | 4.60 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.04 Other | | 0.5499 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 473 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250935 -2165.0377 -2165.0377 -1973.1354 -57.341835 60.643245 -5922.7075 -2165.0377 0 251000 -2165.219 -2165.219 57.682625 174.28134 37.334408 -38.567878 -2165.219 0 251100 -2165.2252 -2165.2252 -161.54568 -42.582847 -221.65762 -220.39658 -2165.2252 0 251200 -2165.2258 -2165.2258 -9.1330727 -13.613778 -7.9710616 -5.8143789 -2165.2258 0 251300 -2165.2259 -2165.2259 3.1604497 1.835122 -0.00065347851 7.6468807 -2165.2259 0 251400 -2165.2259 -2165.2259 -0.0061299992 0.15171761 -0.46074593 0.29063832 -2165.2259 0 251500 -2165.2259 -2165.2259 0.62728077 -1.1804803 2.3604813 0.70184131 -2165.2259 0 251513 -2165.2259 -2165.2259 -0.062149027 -0.28790317 -0.021640775 0.12309687 -2165.2259 0 Loop time of 2.43904 on 1 procs for 578 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.03774212 -2165.22588148 -2165.22588148 Force two-norm initial, final = 22.6343 0.00132776 Force max component initial, final = 22.2351 0.00108009 Final line search alpha, max atom move = 1 0.00108009 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4466 | 1.4466 | 1.4466 | 0.0 | 59.31 Neigh | 0.75835 | 0.75835 | 0.75835 | 0.0 | 31.09 Comm | 0.094731 | 0.094731 | 0.094731 | 0.0 | 3.88 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.02 Other | | 0.1387 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 448 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251513 -2166.7051 -2166.7051 -2006.5079 -257.48113 155.47928 -5917.5218 -2166.7051 0 251600 -2166.8937 -2166.8937 70.516165 101.88306 96.029956 13.635485 -2166.8937 0 251700 -2166.8965 -2166.8965 -2.5292201 14.64862 -9.8612339 -12.375046 -2166.8965 0 251800 -2166.8965 -2166.8965 -3.268954 15.175599 -14.547923 -10.434538 -2166.8965 0 251900 -2166.8965 -2166.8965 0.57217787 0.90476253 0.73039469 0.081376381 -2166.8965 0 252000 -2166.8965 -2166.8965 0.35912648 3.0551409 -6.4111043 4.4333429 -2166.8965 0 252100 -2166.8965 -2166.8965 -0.15819076 0.59274234 -0.7711257 -0.29618893 -2166.8965 0 252200 -2166.8965 -2166.8965 0.077311733 0.057835986 0.15217951 0.021919704 -2166.8965 0 252253 -2166.8965 -2166.8965 0.097112041 0.15475519 0.06893741 0.067643525 -2166.8965 0 Loop time of 1.64241 on 1 procs for 740 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 = -2166.70505128 -2166.89654289 -2166.89654289 Force two-norm initial, final = 22.6404 0.000690288 Force max component initial, final = 22.2026 0.000580241 Final line search alpha, max atom move = 1 0.000580241 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96371 | 0.96371 | 0.96371 | 0.0 | 58.68 Neigh | 0.46496 | 0.46496 | 0.46496 | 0.0 | 28.31 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 5.26 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.1264 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 443 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252253 -2168.3085 -2168.3085 -1906.395 -519.6477 295.72466 -5495.2618 -2168.3085 0 252300 -2168.4652 -2168.4652 -22.203432 -154.28202 79.82706 7.8446609 -2168.4652 0 252400 -2168.4743 -2168.4743 -30.507959 16.563324 -61.975845 -46.111357 -2168.4743 0 252500 -2168.475 -2168.475 4.8723942 21.159112 -14.169653 7.6277234 -2168.475 0 252600 -2168.4751 -2168.4751 -1.1767727 -0.88831338 -0.26000082 -2.382004 -2168.4751 0 252700 -2168.4751 -2168.4751 0.50532715 3.5608751 -4.459199 2.4143053 -2168.4751 0 252800 -2168.4751 -2168.4751 -0.36803739 0.012880381 0.083692153 -1.2006847 -2168.4751 0 252900 -2168.4751 -2168.4751 -0.047449201 -0.013984189 -0.45592414 0.32756073 -2168.4751 0 252903 -2168.4751 -2168.4751 -0.012406289 -0.012355708 -0.018420011 -0.0064431471 -2168.4751 0 Loop time of 2.11676 on 1 procs for 650 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 = -2168.30853626 -2168.47510222 -2168.47510222 Force two-norm initial, final = 21.1164 0.000259949 Force max component initial, final = 20.6064 6.90359e-05 Final line search alpha, max atom move = 1 6.90359e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3715 | 1.3715 | 1.3715 | 0.0 | 64.79 Neigh | 0.51638 | 0.51638 | 0.51638 | 0.0 | 24.39 Comm | 0.061437 | 0.061437 | 0.061437 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.04 Other | | 0.1665 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 425 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252903 -2169.6583 -2169.6583 -1575.07 -795.09876 523.71766 -4453.8288 -2169.6583 0 253000 -2169.7654 -2169.7654 2.202745 -13.247129 48.766006 -28.910642 -2169.7654 0 253100 -2169.7675 -2169.7675 5.4592378 -13.969141 7.9257029 22.421151 -2169.7675 0 253200 -2169.7676 -2169.7676 -6.3951657 -8.3049818 -4.4204266 -6.4600889 -2169.7676 0 253300 -2169.7676 -2169.7676 0.03572543 0.3706356 0.19990171 -0.46336103 -2169.7676 0 253400 -2169.7677 -2169.7677 0.0074207466 -0.0090983449 0.012749123 0.018611462 -2169.7677 0 253500 -2169.7677 -2169.7677 0.0054154036 0.011856093 -0.00019271678 0.0045828348 -2169.7677 0 253600 -2169.7677 -2169.7677 0.00013833476 5.3603602e-05 0.00016841798 0.0001929827 -2169.7677 0 253700 -2169.7677 -2169.7677 5.9357602e-06 5.9715457e-06 6.021248e-06 5.8144868e-06 -2169.7677 0 253792 -2169.7677 -2169.7677 4.6043264e-08 8.466234e-08 1.5954551e-08 3.7512901e-08 -2169.7677 0 Loop time of 3.05843 on 1 procs for 889 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 = -2169.65825878 -2169.76765034 -2169.76765034 Force two-norm initial, final = 17.3911 4.682e-10 Force max component initial, final = 16.6925 3.17172e-10 Final line search alpha, max atom move = 1 3.17172e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0228 | 2.0228 | 2.0228 | 0.0 | 66.14 Neigh | 0.675 | 0.675 | 0.675 | 0.0 | 22.07 Comm | 0.14531 | 0.14531 | 0.14531 | 0.0 | 4.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.04 Other | | 0.214 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 392 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253792 -2170.5353 -2170.5353 -1037.8573 -1060.5017 783.27901 -2836.3493 -2170.5353 0 253800 -2170.564 -2170.564 123.04723 83.875324 44.612719 240.65366 -2170.564 0 253900 -2170.5777 -2170.5777 8.651157 63.668655 -92.268051 54.552867 -2170.5777 0 254000 -2170.5787 -2170.5787 9.5514957 38.349258 33.08762 -42.782391 -2170.5787 0 254100 -2170.5788 -2170.5788 1.7291986 9.1173232 -0.027396932 -3.9023305 -2170.5788 0 254200 -2170.5788 -2170.5788 0.82446254 3.8648988 0.16296479 -1.5544759 -2170.5788 0 254300 -2170.5788 -2170.5788 0.061600229 -0.011010567 0.44785872 -0.25204747 -2170.5788 0 254400 -2170.5788 -2170.5788 0.10077679 0.12098517 0.0042802684 0.17706494 -2170.5788 0 254500 -2170.5788 -2170.5788 -0.070194573 -0.061201852 -0.06614581 -0.083236059 -2170.5788 0 254600 -2170.5788 -2170.5788 1.2359413e-05 -4.5909507e-06 -1.7823924e-05 5.9493113e-05 -2170.5788 0 254700 -2170.5788 -2170.5788 -1.1677797e-06 5.1406996e-07 -2.9994543e-06 -1.0179549e-06 -2170.5788 0 254791 -2170.5788 -2170.5788 1.7097421e-08 6.3678372e-08 3.7908682e-09 -1.6176976e-08 -2170.5788 0 Loop time of 2.86772 on 1 procs for 999 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 = -2170.53534299 -2170.57879222 -2170.57879222 Force two-norm initial, final = 11.9104 2.68192e-10 Force max component initial, final = 10.6261 2.38525e-10 Final line search alpha, max atom move = 1 2.38525e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8818 | 1.8818 | 1.8818 | 0.0 | 65.62 Neigh | 0.63975 | 0.63975 | 0.63975 | 0.0 | 22.31 Comm | 0.088831 | 0.088831 | 0.088831 | 0.0 | 3.10 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.04 Other | | 0.2559 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 386 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254791 -2170.8053 -2170.8053 -343.98434 -1243.7815 1069.1427 -857.31429 -2170.8053 0 254800 -2170.8084 -2170.8084 -58.511555 -24.213253 -89.223948 -62.097465 -2170.8084 0 254900 -2170.8094 -2170.8094 -13.722556 10.102285 -42.900808 -8.3691455 -2170.8094 0 255000 -2170.8095 -2170.8095 5.7513231 5.8442357 5.5960971 5.8136365 -2170.8095 0 255100 -2170.8095 -2170.8095 -0.25916699 -0.25964124 -0.25753979 -0.26031996 -2170.8095 0 255200 -2170.8095 -2170.8095 -0.40384346 -1.0006884 -0.34410267 0.13326072 -2170.8095 0 255300 -2170.8095 -2170.8095 0.14106409 -0.033928812 0.2750777 0.18204338 -2170.8095 0 255400 -2170.8095 -2170.8095 -0.019200858 -0.099165974 0.20378426 -0.16222086 -2170.8095 0 255500 -2170.8095 -2170.8095 0.0069625852 0.081136578 -0.3405355 0.28028667 -2170.8095 0 255564 -2170.8095 -2170.8095 0.0026208665 0.053113938 -0.07966739 0.034416052 -2170.8095 0 Loop time of 1.65894 on 1 procs for 773 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 = -2170.80526552 -2170.8094875 -2170.8094875 Force two-norm initial, final = 6.95841 0.00039381 Force max component initial, final = 4.65854 0.00029831 Final line search alpha, max atom move = 1 0.00029831 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 63.23 Neigh | 0.38719 | 0.38719 | 0.38719 | 0.0 | 23.34 Comm | 0.071286 | 0.071286 | 0.071286 | 0.0 | 4.30 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.1504 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 294 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255564 -2170.5046 -2170.5046 386.63446 -1244.9565 1265.0117 1139.8481 -2170.5046 0 255600 -2170.5116 -2170.5116 59.607626 4.695168 78.409902 95.717808 -2170.5116 0 255700 -2170.5121 -2170.5121 -4.2957679 -7.2248127 2.9596997 -8.6221905 -2170.5121 0 255800 -2170.5121 -2170.5121 -0.36376267 -2.1518984 -0.86154153 1.9221519 -2170.5121 0 255900 -2170.5121 -2170.5121 -4.6229269 -2.6669652 -5.3273046 -5.874511 -2170.5121 0 256000 -2170.5121 -2170.5121 0.14917612 -0.067796481 0.22858416 0.28674069 -2170.5121 0 256100 -2170.5121 -2170.5121 0.025011121 -0.031061937 -0.095859619 0.20195492 -2170.5121 0 256161 -2170.5121 -2170.5121 -0.052750563 0.016288955 -0.10253719 -0.072003456 -2170.5121 0 Loop time of 1.3646 on 1 procs for 597 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 = -2170.5045766 -2170.51206804 -2170.51206804 Force two-norm initial, final = 7.9481 0.000523479 Force max component initial, final = 4.73768 0.000383978 Final line search alpha, max atom move = 1 0.000383978 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91232 | 0.91232 | 0.91232 | 0.0 | 66.86 Neigh | 0.2472 | 0.2472 | 0.2472 | 0.0 | 18.12 Comm | 0.083574 | 0.083574 | 0.083574 | 0.0 | 6.12 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.1207 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 Neighbor list builds = 240 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256161 -2169.755 -2169.755 1019.7956 200.68491 59.795886 2798.906 -2169.755 0 256200 -2169.7891 -2169.7891 126.86401 -37.118776 -18.377616 436.08844 -2169.7891 0 256300 -2169.7913 -2169.7913 -13.127979 23.389586 31.689809 -94.463331 -2169.7913 0 256400 -2169.7915 -2169.7915 -0.39733256 0.28295726 -1.8459434 0.37098841 -2169.7915 0 256500 -2169.7915 -2169.7915 1.425561 0.59014621 3.4260144 0.26052254 -2169.7915 0 256600 -2169.7915 -2169.7915 2.0836855 0.29954535 3.9882319 1.9632792 -2169.7915 0 256700 -2169.7915 -2169.7915 -0.013084818 -0.11837984 -0.1843324 0.26345779 -2169.7915 0 256800 -2169.7915 -2169.7915 -0.05376663 -0.087028902 -0.083242789 0.0089718005 -2169.7915 0 256900 -2169.7915 -2169.7915 0.28003253 0.13642489 0.066876912 0.6367958 -2169.7915 0 257000 -2169.7915 -2169.7915 -0.071600008 -0.020686622 -0.11998017 -0.074133229 -2169.7915 0 257100 -2169.7915 -2169.7915 0.010783186 0.032824634 0.0070354606 -0.0075105378 -2169.7915 0 257170 -2169.7915 -2169.7915 -0.025881824 -0.0093357159 -0.040042716 -0.028267039 -2169.7915 0 Loop time of 2.31656 on 1 procs for 1009 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 = -2169.75498776 -2169.79147412 -2169.79147412 Force two-norm initial, final = 10.72 0.000225732 Force max component initial, final = 10.4833 0.000150019 Final line search alpha, max atom move = 1 0.000150019 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5621 | 1.5621 | 1.5621 | 0.0 | 67.43 Neigh | 0.42913 | 0.42913 | 0.42913 | 0.0 | 18.52 Comm | 0.097051 | 0.097051 | 0.097051 | 0.0 | 4.19 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.2269 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 320 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257170 -2168.9747 -2168.9747 1073.5987 -1041.1699 1191.2997 3070.6662 -2168.9747 0 257200 -2169.0139 -2169.0139 491.70093 469.97295 541.26656 463.86329 -2169.0139 0 257300 -2169.0188 -2169.0188 -42.095729 2.5171515 -24.497102 -104.30724 -2169.0188 0 257400 -2169.019 -2169.019 -4.6775764 58.587024 -14.691214 -57.928539 -2169.019 0 257500 -2169.019 -2169.019 0.51030821 -0.22274254 1.0113069 0.74236024 -2169.019 0 257600 -2169.019 -2169.019 -0.12921161 -0.074379026 -0.16440266 -0.14885316 -2169.019 0 257700 -2169.019 -2169.019 0.081323952 0.28439847 -0.025634569 -0.014792041 -2169.019 0 257800 -2169.019 -2169.019 0.1945026 -0.009898881 -0.1640276 0.75743429 -2169.019 0 257900 -2169.019 -2169.019 0.037538781 0.12566405 -0.018606548 0.0055588358 -2169.019 0 258000 -2169.019 -2169.019 0.002872213 -0.0046239808 0.065508426 -0.052267806 -2169.019 0 258087 -2169.019 -2169.019 -0.002911489 -0.022828348 -0.011724638 0.025818519 -2169.019 0 Loop time of 3.4534 on 1 procs for 917 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 = -2168.97469638 -2169.01902842 -2169.01902842 Force two-norm initial, final = 13.1449 0.000185941 Force max component initial, final = 11.5037 9.67182e-05 Final line search alpha, max atom move = 1 9.67182e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 66.48 Neigh | 0.65127 | 0.65127 | 0.65127 | 0.0 | 18.86 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 3.21 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.04 Other | | 0.3939 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48288 ave 48288 max 48288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48288 Ave neighs/atom = 416.276 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258087 -2168.0643 -2168.0643 1245.7183 -950.16376 1110.6609 3576.6577 -2168.0643 0 258100 -2168.1117 -2168.1117 350.89096 381.8031 249.8878 420.98199 -2168.1117 0 258200 -2168.1231 -2168.1231 48.21039 219.96608 101.36001 -176.69492 -2168.1231 0 258300 -2168.1234 -2168.1234 5.0066955 19.629308 11.351715 -15.960936 -2168.1234 0 258400 -2168.1235 -2168.1235 -0.42385763 0.69924639 -0.34498766 -1.6258316 -2168.1235 0 258500 -2168.1235 -2168.1235 1.9642774 1.7482203 1.2220607 2.9225511 -2168.1235 0 258512 -2168.1235 -2168.1235 0.021890603 -0.036414936 0.040768963 0.061317781 -2168.1235 0 Loop time of 2.32319 on 1 procs for 425 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 = -2168.0643446 -2168.12350267 -2168.12350267 Force two-norm initial, final = 14.7273 0.000707981 Force max component initial, final = 13.4026 0.000229758 Final line search alpha, max atom move = 1 0.000229758 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 47.67 Neigh | 0.95094 | 0.95094 | 0.95094 | 0.0 | 40.93 Comm | 0.079407 | 0.079407 | 0.079407 | 0.0 | 3.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.03 Other | | 0.1847 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 366 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258512 -2167.182 -2167.182 1261.8377 -801.47969 971.81607 3615.1767 -2167.182 0 258600 -2167.2391 -2167.2391 -19.017317 -44.59597 -108.75083 96.294847 -2167.2391 0 258700 -2167.24 -2167.24 -5.5383389 -20.882803 13.64935 -9.3815632 -2167.24 0 258800 -2167.2401 -2167.2401 -0.69644647 -1.4615198 -1.0500866 0.42226697 -2167.2401 0 258900 -2167.2401 -2167.2401 -2.9104962 -8.2286305 -0.90364977 0.40079172 -2167.2401 0 259000 -2167.2401 -2167.2401 -0.3269403 -0.49076234 -0.74173652 0.25167796 -2167.2401 0 259100 -2167.2401 -2167.2401 -0.10528587 -0.35555786 0.10811218 -0.068411936 -2167.2401 0 259200 -2167.2401 -2167.2401 -0.11799904 0.057472643 -0.30993473 -0.10153504 -2167.2401 0 259300 -2167.2401 -2167.2401 -0.0028804293 -0.0012670565 -0.0044990227 -0.0028752088 -2167.2401 0 259400 -2167.2401 -2167.2401 -0.0050329188 -0.013097023 0.0014087189 -0.0034104525 -2167.2401 0 259500 -2167.2401 -2167.2401 -0.011087468 0.0048449673 -0.013816586 -0.024290787 -2167.2401 0 259600 -2167.2401 -2167.2401 0.001344934 -0.0054483438 0.015914552 -0.0064314058 -2167.2401 0 259700 -2167.2401 -2167.2401 2.8624254e-06 -3.3024098e-06 4.9889568e-06 6.9007292e-06 -2167.2401 0 259777 -2167.2401 -2167.2401 -0.00019714461 -0.00010175916 -0.00024852227 -0.00024115241 -2167.2401 0 Loop time of 4.51601 on 1 procs for 1265 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 = -2167.18202034 -2167.24012429 -2167.24012429 Force two-norm initial, final = 14.5962 1.36386e-06 Force max component initial, final = 13.5508 9.31742e-07 Final line search alpha, max atom move = 1 9.31742e-07 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1862 | 3.1862 | 3.1862 | 0.0 | 70.55 Neigh | 0.75101 | 0.75101 | 0.75101 | 0.0 | 16.63 Comm | 0.22027 | 0.22027 | 0.22027 | 0.0 | 4.88 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.04 Other | | 0.3565 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 368 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259777 -2166.4066 -2166.4066 1129.7605 -642.99657 814.13112 3218.1471 -2166.4066 0 259800 -2166.4462 -2166.4462 -117.28314 -533.90352 98.241712 83.812374 -2166.4462 0 259900 -2166.4527 -2166.4527 4.4702967 9.5351347 1.9633814 1.9123739 -2166.4527 0 260000 -2166.4529 -2166.4529 2.774198 5.0434764 -0.35258996 3.6317075 -2166.4529 0 260100 -2166.4529 -2166.4529 1.8195185 1.806005 0.66247295 2.9900775 -2166.4529 0 260200 -2166.4529 -2166.4529 -0.15468781 -0.22834448 -0.019823089 -0.21589585 -2166.4529 0 260300 -2166.4529 -2166.4529 0.054442427 0.11277545 0.019435817 0.031116011 -2166.4529 0 260400 -2166.4529 -2166.4529 -0.0037818811 0.012842345 -0.0036411617 -0.020546826 -2166.4529 0 260500 -2166.4529 -2166.4529 -0.0018519206 -0.0015416737 -0.001760612 -0.002253476 -2166.4529 0 260589 -2166.4529 -2166.4529 -6.7997925e-05 -4.7793886e-05 -9.1456478e-05 -6.4743412e-05 -2166.4529 0 Loop time of 3.12226 on 1 procs for 812 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 = -2166.40663617 -2166.45293795 -2166.45293795 Force two-norm initial, final = 12.8981 5.24854e-07 Force max component initial, final = 12.0661 3.42981e-07 Final line search alpha, max atom move = 1 3.42981e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.062 | 2.062 | 2.062 | 0.0 | 66.04 Neigh | 0.60219 | 0.60219 | 0.60219 | 0.0 | 19.29 Comm | 0.15922 | 0.15922 | 0.15922 | 0.0 | 5.10 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.04 Other | | 0.2975 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 284 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260589 -2165.778 -2165.778 942.95005 -473.56897 642.15967 2660.2595 -2165.778 0 260600 -2165.8017 -2165.8017 -1417.1865 -2108.47 -1418.3062 -724.78334 -2165.8017 0 260700 -2165.8088 -2165.8088 38.908825 64.915279 50.612054 1.1991432 -2165.8088 0 260800 -2165.8093 -2165.8093 3.9296071 27.330379 -18.322251 2.7806937 -2165.8093 0 260900 -2165.8093 -2165.8093 -0.20189762 -0.14851764 7.3345256 -7.7917008 -2165.8093 0 261000 -2165.8093 -2165.8093 0.31225251 0.32593429 0.30840292 0.3024203 -2165.8093 0 261100 -2165.8093 -2165.8093 0.46533188 1.0678121 0.63290558 -0.30472202 -2165.8093 0 261200 -2165.8093 -2165.8093 0.23213946 -0.05910753 0.9073817 -0.15185579 -2165.8093 0 261300 -2165.8093 -2165.8093 -0.19907746 -0.11772484 -0.21447742 -0.26503013 -2165.8093 0 261322 -2165.8093 -2165.8093 -0.1058478 -0.26156694 -0.14591671 0.089940253 -2165.8093 0 Loop time of 3.20446 on 1 procs for 733 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 = -2165.77800093 -2165.80932613 -2165.80932613 Force two-norm initial, final = 10.5939 0.0011915 Force max component initial, final = 9.97701 0.000981254 Final line search alpha, max atom move = 1 0.000981254 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9239 | 1.9239 | 1.9239 | 0.0 | 60.04 Neigh | 0.8149 | 0.8149 | 0.8149 | 0.0 | 25.43 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 4.42 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.03 Other | | 0.3228 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 402 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261322 -2165.3181 -2165.3181 680.13767 -360.89939 456.51191 1944.8005 -2165.3181 0 261400 -2165.3347 -2165.3347 -191.75301 -234.0199 -180.96244 -160.27669 -2165.3347 0 261500 -2165.3351 -2165.3351 -3.2671756 3.9349283 -4.9375084 -8.7989465 -2165.3351 0 261600 -2165.3351 -2165.3351 4.9273925 2.0357152 17.818833 -5.0723705 -2165.3351 0 261700 -2165.3351 -2165.3351 0.45583322 -0.090505355 0.65731332 0.80069169 -2165.3351 0 261800 -2165.3351 -2165.3351 0.12765404 0.23695501 0.15711585 -0.011108728 -2165.3351 0 261900 -2165.3351 -2165.3351 0.062034784 0.19695108 -0.062426623 0.051579894 -2165.3351 0 262000 -2165.3351 -2165.3351 0.022249063 -0.00075656675 0.080749464 -0.013245708 -2165.3351 0 262100 -2165.3351 -2165.3351 -0.14751931 -0.051662973 -0.15857229 -0.23232265 -2165.3351 0 262200 -2165.3351 -2165.3351 0.00053071769 0.0043009754 0.0021084114 -0.0048172337 -2165.3351 0 262300 -2165.3351 -2165.3351 0.00089184703 0.008706194 0.0046756742 -0.010706327 -2165.3351 0 262400 -2165.3351 -2165.3351 4.4631801e-06 -2.3203286e-05 -2.5111048e-05 6.1703875e-05 -2165.3351 0 262490 -2165.3351 -2165.3351 7.8452874e-07 7.4591109e-06 -2.5138703e-06 -2.5916543e-06 -2165.3351 0 Loop time of 4.22824 on 1 procs for 1168 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.31808386 -2165.33511394 -2165.33511394 Force two-norm initial, final = 7.74514 3.11543e-08 Force max component initial, final = 7.29542 2.79867e-08 Final line search alpha, max atom move = 1 2.79867e-08 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0001 | 3.0001 | 3.0001 | 0.0 | 70.95 Neigh | 0.59319 | 0.59319 | 0.59319 | 0.0 | 14.03 Comm | 0.16791 | 0.16791 | 0.16791 | 0.0 | 3.97 Output | 0.012592 | 0.012592 | 0.012592 | 0.0 | 0.30 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.04 Other | | 0.453 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 270 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262490 -2165.035 -2165.035 411.57713 -226.62432 265.20312 1196.1526 -2165.035 0 262500 -2165.0396 -2165.0396 -22.82629 -131.80684 -345.87114 409.1991 -2165.0396 0 262600 -2165.0414 -2165.0414 -54.953378 11.572786 -60.408009 -116.02491 -2165.0414 0 262700 -2165.0415 -2165.0415 -5.7840179 -18.792448 -0.17982612 1.6202203 -2165.0415 0 262800 -2165.0415 -2165.0415 -2.5858263 -0.34148635 -5.5627383 -1.8532542 -2165.0415 0 262900 -2165.0415 -2165.0415 -0.036171955 -0.038427044 -0.044867704 -0.025221118 -2165.0415 0 263000 -2165.0415 -2165.0415 -0.017322253 0.022206087 -0.0075965284 -0.066576318 -2165.0415 0 263100 -2165.0415 -2165.0415 -0.0055527329 -0.0014606551 -0.0070223462 -0.0081751973 -2165.0415 0 263200 -2165.0415 -2165.0415 -0.00080216309 -0.00081324669 -0.00080556337 -0.00078767922 -2165.0415 0 263300 -2165.0415 -2165.0415 -0.00036270845 -7.5155687e-05 -0.00063308382 -0.00037988584 -2165.0415 0 263400 -2165.0415 -2165.0415 -4.6178844e-07 -8.7989467e-08 -1.8662322e-07 -1.1107526e-06 -2165.0415 0 263500 -2165.0415 -2165.0415 3.8077554e-08 1.4318477e-07 -2.4807509e-07 2.1912298e-07 -2165.0415 0 263527 -2165.0415 -2165.0415 -1.4119687e-08 -1.8144209e-08 -2.2948722e-08 -1.2661297e-09 -2165.0415 0 Loop time of 3.79562 on 1 procs for 1037 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 = -2165.03500082 -2165.04154326 -2165.04154326 Force two-norm initial, final = 4.75476 1.4168e-10 Force max component initial, final = 4.48782 8.61088e-11 Final line search alpha, max atom move = 1 8.61088e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7259 | 2.7259 | 2.7259 | 0.0 | 71.82 Neigh | 0.46505 | 0.46505 | 0.46505 | 0.0 | 12.25 Comm | 0.17413 | 0.17413 | 0.17413 | 0.0 | 4.59 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.04 Other | | 0.4288 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 260 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263527 -2164.9327 -2164.9327 153.32061 -79.551271 97.965303 441.5478 -2164.9327 0 263600 -2164.9336 -2164.9336 -2.1431362 -0.76428559 -2.8075212 -2.8576018 -2164.9336 0 263700 -2164.9337 -2164.9337 -0.88227333 -1.2333888 1.7545097 -3.1679409 -2164.9337 0 263800 -2164.9337 -2164.9337 0.20848772 -0.60100894 0.14654481 1.0799273 -2164.9337 0 263900 -2164.9337 -2164.9337 0.051854898 0.044872876 0.081449407 0.02924241 -2164.9337 0 264000 -2164.9337 -2164.9337 1.0284969 2.0415439 1.0667999 -0.022853232 -2164.9337 0 264100 -2164.9337 -2164.9337 0.053305287 0.014713496 0.083857642 0.061344723 -2164.9337 0 264118 -2164.9337 -2164.9337 0.052816125 0.081122355 0.047153921 0.0301721 -2164.9337 0 Loop time of 1.74452 on 1 procs for 591 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 = -2164.93274809 -2164.93365725 -2164.93365725 Force two-norm initial, final = 1.75281 0.000501626 Force max component initial, final = 1.65681 0.000304407 Final line search alpha, max atom move = 1 0.000304407 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 65.74 Neigh | 0.38656 | 0.38656 | 0.38656 | 0.0 | 22.16 Comm | 0.081664 | 0.081664 | 0.081664 | 0.0 | 4.68 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.1285 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 194 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264118 -2165.0111 -2165.0111 -119.47654 38.053735 -72.045965 -324.43738 -2165.0111 0 264200 -2165.0115 -2165.0115 -6.3994476 -12.216684 -2.583183 -4.3984764 -2165.0115 0 264300 -2165.0115 -2165.0115 0.34747318 0.61948766 3.1325591 -2.7096272 -2165.0115 0 264400 -2165.0115 -2165.0115 -1.1751338 -0.7147797 -1.7972541 -1.0133676 -2165.0115 0 264500 -2165.0115 -2165.0115 -0.39239311 -0.36809784 -0.2900553 -0.51902619 -2165.0115 0 264531 -2165.0115 -2165.0115 0.019948364 0.020953432 0.054251147 -0.015359487 -2165.0115 0 Loop time of 1.40077 on 1 procs for 413 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 = -2165.01106513 -2165.01151615 -2165.01151615 Force two-norm initial, final = 1.27427 0.000276705 Force max component initial, final = 1.21742 0.000203567 Final line search alpha, max atom move = 1 0.000203567 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88045 | 0.88045 | 0.88045 | 0.0 | 62.85 Neigh | 0.3458 | 0.3458 | 0.3458 | 0.0 | 24.69 Comm | 0.064705 | 0.064705 | 0.064705 | 0.0 | 4.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.04 Other | | 0.1092 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264531 -2165.2705 -2165.2705 -328.58082 206.01012 -191.22417 -1000.5284 -2165.2705 0 264600 -2165.2753 -2165.2753 59.562902 64.736454 54.557381 59.394873 -2165.2753 0 264700 -2165.2754 -2165.2754 -6.4023287 -0.70395573 -5.7924339 -12.710596 -2165.2754 0 264800 -2165.2754 -2165.2754 0.37535007 0.56309329 0.35857869 0.20437825 -2165.2754 0 264900 -2165.2754 -2165.2754 -0.30665956 -0.46936374 -0.37015281 -0.080462126 -2165.2754 0 265000 -2165.2754 -2165.2754 0.23600067 0.50613078 0.3478799 -0.14600868 -2165.2754 0 265100 -2165.2754 -2165.2754 0.26436595 0.14377283 0.57900523 0.070319772 -2165.2754 0 265200 -2165.2754 -2165.2754 -0.039390078 -0.12552618 0.0078895112 -0.0005335626 -2165.2754 0 265300 -2165.2754 -2165.2754 0.0033849743 0.0036892777 -0.0094920643 0.01595771 -2165.2754 0 265400 -2165.2754 -2165.2754 0.010370952 0.035031528 0.013859748 -0.017778419 -2165.2754 0 265500 -2165.2754 -2165.2754 -0.084292722 -0.080429511 -0.098209934 -0.074238721 -2165.2754 0 265552 -2165.2754 -2165.2754 -0.012163597 -0.012597069 -0.0079701317 -0.01592359 -2165.2754 0 Loop time of 2.92375 on 1 procs for 1021 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 = -2165.27052411 -2165.27543859 -2165.27543859 Force two-norm initial, final = 3.96843 0.000101056 Force max component initial, final = 3.75428 5.97509e-05 Final line search alpha, max atom move = 1 5.97509e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0326 | 2.0326 | 2.0326 | 0.0 | 69.52 Neigh | 0.46784 | 0.46784 | 0.46784 | 0.0 | 16.00 Comm | 0.099308 | 0.099308 | 0.099308 | 0.0 | 3.40 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.04 Other | | 0.3225 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 262 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265552 -2165.7084 -2165.7084 -603.8636 327.06492 -412.15863 -1726.4971 -2165.7084 0 265600 -2165.7219 -2165.7219 -50.47631 1.9441883 -63.383788 -89.989329 -2165.7219 0 265700 -2165.7227 -2165.7227 -11.464547 -13.125078 -19.553682 -1.7148802 -2165.7227 0 265800 -2165.7227 -2165.7227 1.8119623 2.8992606 -0.10922449 2.6458507 -2165.7227 0 265900 -2165.7227 -2165.7227 0.33030542 0.23258352 0.66046892 0.097863809 -2165.7227 0 266000 -2165.7227 -2165.7227 0.24456172 0.2728689 0.34376085 0.11705541 -2165.7227 0 266100 -2165.7227 -2165.7227 0.17197684 -0.0046375925 0.15182434 0.36874375 -2165.7227 0 266200 -2165.7227 -2165.7227 -0.075174726 -0.1168388 -0.11110645 0.0024210744 -2165.7227 0 266300 -2165.7227 -2165.7227 -0.42092753 -0.72184735 -0.090830734 -0.4501045 -2165.7227 0 266400 -2165.7227 -2165.7227 0.013879016 0.0099958269 0.0158517 0.015789521 -2165.7227 0 266413 -2165.7227 -2165.7227 -0.0023090807 -0.0010411339 -0.00079503858 -0.0050910696 -2165.7227 0 Loop time of 2.02896 on 1 procs for 861 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 = -2165.70841835 -2165.72270323 -2165.72270323 Force two-norm initial, final = 6.88345 3.12584e-05 Force max component initial, final = 6.47777 1.91018e-05 Final line search alpha, max atom move = 1 1.91018e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 67.74 Neigh | 0.39338 | 0.39338 | 0.39338 | 0.0 | 19.39 Comm | 0.076133 | 0.076133 | 0.076133 | 0.0 | 3.75 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.05 Other | | 0.1838 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 291 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266413 -2166.3143 -2166.3143 -809.50772 434.5951 -541.20934 -2321.9089 -2166.3143 0 266500 -2166.3405 -2166.3405 -0.58309467 -35.000684 15.94301 17.308391 -2166.3405 0 266600 -2166.3411 -2166.3411 -3.6772103 -6.4255402 -2.5088211 -2.0972695 -2166.3411 0 266700 -2166.3411 -2166.3411 -0.27362599 -0.27316539 -1.1347639 0.58705137 -2166.3411 0 266800 -2166.3411 -2166.3411 0.56729845 0.84367504 2.7517562 -1.8935359 -2166.3411 0 266900 -2166.3411 -2166.3411 0.12739147 0.094333626 0.054345592 0.23349518 -2166.3411 0 267000 -2166.3411 -2166.3411 0.15389245 0.11479028 0.16545693 0.18143014 -2166.3411 0 267100 -2166.3411 -2166.3411 0.12153601 0.025367408 0.17961094 0.15962968 -2166.3411 0 267200 -2166.3411 -2166.3411 0.036895434 0.004161397 0.088974029 0.017550876 -2166.3411 0 267214 -2166.3411 -2166.3411 0.067737491 0.12799365 0.045118576 0.030100245 -2166.3411 0 Loop time of 2.66569 on 1 procs for 801 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 = -2166.31428492 -2166.34106767 -2166.34106767 Force two-norm initial, final = 9.24608 0.000624398 Force max component initial, final = 8.71035 0.000480024 Final line search alpha, max atom move = 1 0.000480024 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8489 | 1.8489 | 1.8489 | 0.0 | 69.36 Neigh | 0.45746 | 0.45746 | 0.45746 | 0.0 | 17.16 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 4.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.03 Other | | 0.2374 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 270 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267214 -2167.0678 -2167.0678 -988.25168 559.56315 -693.93135 -2830.3868 -2167.0678 0 267300 -2167.1077 -2167.1077 -142.74068 -125.13656 -191.97552 -111.10996 -2167.1077 0 267400 -2167.1085 -2167.1085 11.700907 -6.8885301 31.667598 10.323653 -2167.1085 0 267500 -2167.1085 -2167.1085 -0.12344902 -1.3787953 0.062484819 0.94596345 -2167.1085 0 267600 -2167.1085 -2167.1085 0.97628164 0.54632274 0.20416747 2.1783547 -2167.1085 0 267700 -2167.1085 -2167.1085 -0.15228728 -0.12413917 -0.31220244 -0.020520243 -2167.1085 0 267800 -2167.1085 -2167.1085 -0.022651053 0.16865056 -0.1669827 -0.069621017 -2167.1085 0 267900 -2167.1085 -2167.1085 0.22075643 0.36587236 0.054047128 0.24234981 -2167.1085 0 268000 -2167.1085 -2167.1085 -0.12058175 -0.082551827 -0.2046336 -0.074559812 -2167.1085 0 268100 -2167.1085 -2167.1085 -0.055182367 -0.13262698 -0.088473213 0.055553094 -2167.1085 0 268165 -2167.1085 -2167.1085 0.071144868 0.18682673 0.059801797 -0.033193924 -2167.1085 0 Loop time of 3.2169 on 1 procs for 951 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 = -2167.06778521 -2167.10851546 -2167.10851546 Force two-norm initial, final = 11.32 0.000914257 Force max component initial, final = 10.6156 0.000700469 Final line search alpha, max atom move = 1 0.000700469 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.175 | 2.175 | 2.175 | 0.0 | 67.61 Neigh | 0.58837 | 0.58837 | 0.58837 | 0.0 | 18.29 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 4.42 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.36 Other | | 0.2997 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 333 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268165 -2167.9317 -2167.9317 -1113.4774 672.59602 -841.88789 -3171.1404 -2167.9317 0 268200 -2167.9802 -2167.9802 -195.30348 -30.501757 -37.898239 -517.51044 -2167.9802 0 268300 -2167.9841 -2167.9841 -5.2175322 -19.353875 -5.4713095 9.1725883 -2167.9841 0 268400 -2167.9842 -2167.9842 -4.970027 9.2179087 -2.0933062 -22.034684 -2167.9842 0 268500 -2167.9842 -2167.9842 -0.62459304 -1.0874081 -0.64872053 -0.13765052 -2167.9842 0 268600 -2167.9842 -2167.9842 -0.055132234 0.070541246 -0.19069349 -0.045244454 -2167.9842 0 268700 -2167.9842 -2167.9842 -1.388966 -0.86721167 -1.5746905 -1.7249959 -2167.9842 0 268800 -2167.9842 -2167.9842 -0.03330063 0.13018844 0.39970479 -0.62979511 -2167.9842 0 268900 -2167.9842 -2167.9842 0.30591595 0.89831026 0.82255265 -0.80311506 -2167.9842 0 269000 -2167.9842 -2167.9842 -0.0047104468 -0.0050003327 -0.010054896 0.00092388849 -2167.9842 0 269064 -2167.9842 -2167.9842 -7.0235503e-05 -0.00020904255 8.660169e-05 -8.8265644e-05 -2167.9842 0 Loop time of 3.16057 on 1 procs for 899 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 = -2167.9317345 -2167.98422098 -2167.98422098 Force two-norm initial, final = 12.7732 9.23794e-07 Force max component initial, final = 11.8905 7.83506e-07 Final line search alpha, max atom move = 1 7.83506e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.133 | 2.133 | 2.133 | 0.0 | 67.49 Neigh | 0.63123 | 0.63123 | 0.63123 | 0.0 | 19.97 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 3.83 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.04 Other | | 0.2739 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 401 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269064 -2168.8348 -2168.8348 -1133.004 808.19203 -967.95934 -3239.2446 -2168.8348 0 269100 -2168.8857 -2168.8857 -50.896918 -299.02674 112.51743 33.818561 -2168.8857 0 269200 -2168.8896 -2168.8896 -45.263632 73.471345 -94.850111 -114.41213 -2168.8896 0 269300 -2168.8902 -2168.8902 -6.7238117 -7.6604352 -3.2153019 -9.2956979 -2168.8902 0 269400 -2168.8902 -2168.8902 0.60171553 -0.017174866 0.11147595 1.7108455 -2168.8902 0 269500 -2168.8902 -2168.8902 -4.5325186 0.25275228 -8.3759432 -5.4743649 -2168.8902 0 269600 -2168.8902 -2168.8902 0.059973023 0.03219054 0.059925028 0.087803501 -2168.8902 0 269700 -2168.8902 -2168.8902 0.0072446362 -0.01952642 0.011705199 0.02955513 -2168.8902 0 269800 -2168.8902 -2168.8902 -0.0021207489 -0.017402067 0.0031491537 0.0078906661 -2168.8902 0 269900 -2168.8902 -2168.8902 -0.0029380674 -0.0026888594 -0.0012604097 -0.0048649331 -2168.8902 0 270000 -2168.8902 -2168.8902 -1.1299289e-06 -5.6627055e-06 6.0141535e-06 -3.7412348e-06 -2168.8902 0 270100 -2168.8902 -2168.8902 -1.6807172e-07 -7.3689889e-07 -3.6251469e-07 5.9519842e-07 -2168.8902 0 270172 -2168.8902 -2168.8902 6.7420285e-09 3.8272722e-08 7.3330292e-08 -9.1376928e-08 -2168.8902 0 Loop time of 3.88077 on 1 procs for 1108 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 = -2168.83479573 -2168.89019316 -2168.89019316 Force two-norm initial, final = 13.2497 5.19601e-10 Force max component initial, final = 12.1423 3.42546e-10 Final line search alpha, max atom move = 1 3.42546e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5005 | 2.5005 | 2.5005 | 0.0 | 64.43 Neigh | 0.79208 | 0.79208 | 0.79208 | 0.0 | 20.41 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 4.59 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.03 Other | | 0.4083 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 383 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270172 -2169.6558 -2169.6558 -1002.0533 932.06571 -1050.4202 -2887.8053 -2169.6558 0 270200 -2169.696 -2169.696 603.89785 213.87278 818.90725 778.91351 -2169.696 0 270300 -2169.7006 -2169.7006 69.745839 25.274812 88.262729 95.699975 -2169.7006 0 270400 -2169.7007 -2169.7007 -0.091590984 -0.62589089 0.038216621 0.31290132 -2169.7007 0 270500 -2169.7007 -2169.7007 -6.1544488 -5.7701897 -9.5538658 -3.139291 -2169.7007 0 270600 -2169.7007 -2169.7007 -1.5750862 -3.8942783 0.75655666 -1.587537 -2169.7007 0 270700 -2169.7007 -2169.7007 -0.003790947 0.020871824 -0.028376152 -0.0038685134 -2169.7007 0 270780 -2169.7007 -2169.7007 0.033366626 0.048483896 0.022650142 0.02896584 -2169.7007 0 Loop time of 2.16876 on 1 procs for 608 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 = -2169.65576414 -2169.70070468 -2169.70070468 Force two-norm initial, final = 12.2261 0.000231345 Force max component initial, final = 10.8218 0.000181608 Final line search alpha, max atom move = 1 0.000181608 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.348 | 1.348 | 1.348 | 0.0 | 62.16 Neigh | 0.58005 | 0.58005 | 0.58005 | 0.0 | 26.75 Comm | 0.086198 | 0.086198 | 0.086198 | 0.0 | 3.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.03 Other | | 0.1537 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 308 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270780 -2170.22 -2170.22 -656.56908 1022.914 -1082.6808 -1909.9404 -2170.22 0 270800 -2170.2358 -2170.2358 -7.2812124 -330.60824 147.49504 161.26957 -2170.2358 0 270900 -2170.2404 -2170.2404 -104.32083 -44.838073 -210.45756 -57.666875 -2170.2404 0 271000 -2170.2407 -2170.2407 -8.7249802 -8.0130927 -22.06861 3.9067622 -2170.2407 0 271100 -2170.2407 -2170.2407 -1.6866728 -1.5730182 -0.31088328 -3.1761171 -2170.2407 0 271200 -2170.2407 -2170.2407 -0.39526351 -0.77326027 -0.13296318 -0.27956706 -2170.2407 0 271300 -2170.2407 -2170.2407 -0.12074871 -0.13007402 -0.0248315 -0.20734062 -2170.2407 0 271315 -2170.2407 -2170.2407 -0.097894605 -0.12604786 -0.09569939 -0.071936567 -2170.2407 0 Loop time of 2.19504 on 1 procs for 535 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.2200426 -2170.24066721 -2170.24066721 Force two-norm initial, final = 9.19298 0.000666165 Force max component initial, final = 7.15554 0.00047206 Final line search alpha, max atom move = 1 0.00047206 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 57.84 Neigh | 0.64154 | 0.64154 | 0.64154 | 0.0 | 29.23 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 5.36 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.03 Other | | 0.1655 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 324 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271315 -2170.3208 -2170.3208 -90.173936 1081.4894 -1015.6682 -336.34303 -2170.3208 0 271400 -2170.3221 -2170.3221 -0.13993641 -6.1685929 9.4518003 -3.7030166 -2170.3221 0 271500 -2170.3221 -2170.3221 0.11449614 1.4656318 -0.21954101 -0.90260243 -2170.3221 0 271600 -2170.3221 -2170.3221 -0.047100757 -0.0025538144 -0.02882716 -0.1099213 -2170.3221 0 271700 -2170.3221 -2170.3221 -0.053403049 -0.24714824 0.19351021 -0.10657113 -2170.3221 0 271800 -2170.3221 -2170.3221 -0.038674513 -0.044177571 -0.034040211 -0.037805758 -2170.3221 0 271900 -2170.3221 -2170.3221 -0.0033947425 -0.0045699147 -0.0096441349 0.0040298219 -2170.3221 0 271908 -2170.3221 -2170.3221 0.0090479871 0.018478299 0.0088422884 -0.00017662589 -2170.3221 0 Loop time of 2.01842 on 1 procs for 593 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 = -2170.32082476 -2170.32212758 -2170.32212758 Force two-norm initial, final = 5.70431 8.79951e-05 Force max component initial, final = 4.05114 6.92031e-05 Final line search alpha, max atom move = 1 6.92031e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 68.42 Neigh | 0.38887 | 0.38887 | 0.38887 | 0.0 | 19.27 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 5.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.03 Other | | 0.1456 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271908 -2169.8127 -2169.8127 678.73178 1047.6348 -842.68316 1831.2437 -2169.8127 0 272000 -2169.8293 -2169.8293 -6.5011758 -6.1156038 -1.9999716 -11.387952 -2169.8293 0 272100 -2169.8294 -2169.8294 -10.419038 -5.398216 -12.287916 -13.570982 -2169.8294 0 272200 -2169.8294 -2169.8294 0.61108574 0.91352228 0.29530918 0.62442576 -2169.8294 0 272300 -2169.8294 -2169.8294 -0.71983163 -0.33809558 -0.46079038 -1.3606089 -2169.8294 0 272400 -2169.8294 -2169.8294 0.38368496 0.84300837 0.7487291 -0.44068259 -2169.8294 0 272500 -2169.8294 -2169.8294 1.4263668 1.4923102 2.4573373 0.32945293 -2169.8294 0 272600 -2169.8294 -2169.8294 -0.035994451 0.16373544 -0.32052592 0.048807126 -2169.8294 0 272695 -2169.8294 -2169.8294 -0.0011993712 -0.00060951624 0.0016734789 -0.0046620763 -2169.8294 0 Loop time of 1.82855 on 1 procs for 787 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 = -2169.81272949 -2169.82938892 -2169.82938892 Force two-norm initial, final = 8.62236 7.18504e-05 Force max component initial, final = 6.85948 1.74626e-05 Final line search alpha, max atom move = 1 1.74626e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2031 | 1.2031 | 1.2031 | 0.0 | 65.80 Neigh | 0.35668 | 0.35668 | 0.35668 | 0.0 | 19.51 Comm | 0.066889 | 0.066889 | 0.066889 | 0.0 | 3.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.2008 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 328 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272695 -2168.717 -2168.717 1464.2957 895.19883 -601.10527 4098.7934 -2168.717 0 272700 -2168.7559 -2168.7559 -5353.6331 -6128.8891 -7488.1576 -2443.8525 -2168.7559 0 272800 -2168.7924 -2168.7924 -103.8307 -161.29807 -1.7576864 -148.43633 -2168.7924 0 272900 -2168.7939 -2168.7939 29.903877 42.77321 11.671028 35.267392 -2168.7939 0 273000 -2168.794 -2168.794 0.9995888 0.70425193 -2.0141777 4.3086922 -2168.794 0 273100 -2168.794 -2168.794 0.38181881 -0.061291824 0.20194924 1.004799 -2168.794 0 273200 -2168.794 -2168.794 -0.20616816 -0.18535319 -0.011312486 -0.42183879 -2168.794 0 273300 -2168.794 -2168.794 0.16742438 -0.085079093 0.96173616 -0.37438394 -2168.794 0 273400 -2168.794 -2168.794 0.0050520154 -0.000622859 0.016505696 -0.00072679025 -2168.794 0 273500 -2168.794 -2168.794 0.00016755485 0.000179041 0.00021432939 0.00010929417 -2168.794 0 273600 -2168.794 -2168.794 2.1118673e-06 2.1843003e-06 3.61516e-07 3.7897855e-06 -2168.794 0 273637 -2168.794 -2168.794 3.9426469e-09 8.9635911e-10 4.6981587e-09 6.233423e-09 -2168.794 0 Loop time of 2.45364 on 1 procs for 942 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.71698161 -2168.79398912 -2168.79398912 Force two-norm initial, final = 16.177 8.35029e-11 Force max component initial, final = 15.3556 2.33508e-11 Final line search alpha, max atom move = 1 2.33508e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6773 | 1.6773 | 1.6773 | 0.0 | 68.36 Neigh | 0.48517 | 0.48517 | 0.48517 | 0.0 | 19.77 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 4.19 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Other | | 0.1869 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 430 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273637 -2167.228 -2167.228 2083.3407 670.7344 -349.47131 5928.7589 -2167.228 0 273700 -2167.3751 -2167.3751 -79.620707 88.843376 -154.47332 -173.23218 -2167.3751 0 273800 -2167.3796 -2167.3796 38.184136 27.420237 63.54838 23.58379 -2167.3796 0 273900 -2167.3797 -2167.3797 -1.2404464 -1.2736713 -1.633603 -0.81406477 -2167.3797 0 274000 -2167.3797 -2167.3797 2.3972702 4.1989262 0.57396601 2.4189184 -2167.3797 0 274100 -2167.3797 -2167.3797 0.4890949 0.8868068 1.2673953 -0.68691738 -2167.3797 0 274200 -2167.3797 -2167.3797 0.11336746 0.32306264 0.021595011 -0.0045552804 -2167.3797 0 274300 -2167.3797 -2167.3797 0.081588427 0.10498767 0.094127225 0.045650383 -2167.3797 0 274397 -2167.3797 -2167.3797 -0.075547886 -0.047308576 -0.028177389 -0.15115769 -2167.3797 0 Loop time of 1.88093 on 1 procs for 760 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 = -2167.22799432 -2167.37974129 -2167.37974129 Force two-norm initial, final = 22.8306 0.0006094 Force max component initial, final = 22.2184 0.000566419 Final line search alpha, max atom move = 1 0.000566419 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 57.17 Neigh | 0.55885 | 0.55885 | 0.55885 | 0.0 | 29.71 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 5.72 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1382 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 428 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274397 -2165.5885 -2165.5885 2369.0143 348.60106 -180.01909 6938.4609 -2165.5885 0 274400 -2165.6028 -2165.6028 1545.0391 928.84058 863.23156 2843.0452 -2165.6028 0 274500 -2165.784 -2165.784 -738.93384 -973.03056 -842.32275 -401.4482 -2165.784 0 274600 -2165.788 -2165.788 -12.323489 1.9627343 -14.751794 -24.181408 -2165.788 0 274700 -2165.788 -2165.788 -14.501491 1.2807451 -23.659181 -21.126037 -2165.788 0 274800 -2165.7881 -2165.7881 4.4463696 4.6107986 12.523164 -3.7948533 -2165.7881 0 274900 -2165.7881 -2165.7881 -0.74701944 -1.2564344 0.23669525 -1.2213191 -2165.7881 0 275000 -2165.7881 -2165.7881 0.17443652 0.82485761 0.37905524 -0.68060329 -2165.7881 0 275100 -2165.7881 -2165.7881 0.13790533 0.23182544 0.13124415 0.050646412 -2165.7881 0 275200 -2165.7881 -2165.7881 0.048735456 0.1922163 0.026473696 -0.07248363 -2165.7881 0 275300 -2165.7881 -2165.7881 0.012089597 0.0086912559 0.0050542741 0.022523262 -2165.7881 0 275400 -2165.7881 -2165.7881 0.013613259 -0.0017848724 0.0074717711 0.035152878 -2165.7881 0 275500 -2165.7881 -2165.7881 -0.00064038666 0.0089988856 -0.0032193959 -0.0077006496 -2165.7881 0 275600 -2165.7881 -2165.7881 -4.5778213e-05 0.00037947131 -0.00047851071 -3.8295239e-05 -2165.7881 0 275700 -2165.7881 -2165.7881 -1.9522335e-06 -6.4318925e-06 -1.4969812e-06 2.0721733e-06 -2165.7881 0 275705 -2165.7881 -2165.7881 1.7423763e-05 2.6560978e-05 3.033783e-06 2.2676529e-05 -2165.7881 0 Loop time of 2.90685 on 1 procs for 1308 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.58852461 -2165.78806014 -2165.78806014 Force two-norm initial, final = 26.5547 1.41276e-07 Force max component initial, final = 26.0143 9.96495e-08 Final line search alpha, max atom move = 1 9.96495e-08 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 68.50 Neigh | 0.59439 | 0.59439 | 0.59439 | 0.0 | 20.45 Comm | 0.089698 | 0.089698 | 0.089698 | 0.0 | 3.09 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.05 Other | | 0.2299 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 408 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275705 -2163.9752 -2163.9752 2419.5781 75.439498 -52.330472 7235.6252 -2163.9752 0 275800 -2164.1833 -2164.1833 44.787293 37.62719 77.415015 19.319673 -2164.1833 0 275900 -2164.1854 -2164.1854 73.965437 132.43364 47.896603 41.566067 -2164.1854 0 276000 -2164.1857 -2164.1857 -4.0456214 -22.965767 16.582511 -5.7536088 -2164.1857 0 276100 -2164.1857 -2164.1857 -6.8844766 -9.7543142 -3.0643884 -7.8347273 -2164.1857 0 276200 -2164.1857 -2164.1857 -0.26212321 -0.31610918 -0.012113941 -0.4581465 -2164.1857 0 276300 -2164.1857 -2164.1857 -0.33733539 -0.74826175 0.13975117 -0.4034956 -2164.1857 0 276400 -2164.1857 -2164.1857 0.37721981 0.23486737 0.042965996 0.85382607 -2164.1857 0 276500 -2164.1857 -2164.1857 0.95554951 2.1125871 0.21929264 0.53476875 -2164.1857 0 276600 -2164.1857 -2164.1857 0.081404083 0.19326072 -0.0085858888 0.059537423 -2164.1857 0 276700 -2164.1857 -2164.1857 -0.040584064 -0.019030169 -0.1013064 -0.001415618 -2164.1857 0 276800 -2164.1857 -2164.1857 0.032772078 0.013253893 0.058517335 0.026545007 -2164.1857 0 276900 -2164.1857 -2164.1857 0.00020806606 0.00047564765 0.00010010676 4.8443761e-05 -2164.1857 0 276914 -2164.1857 -2164.1857 1.0198959e-05 1.9790731e-05 -3.8436969e-05 4.9243116e-05 -2164.1857 0 Loop time of 2.88266 on 1 procs for 1209 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 = -2163.97516684 -2164.18570383 -2164.18570383 Force two-norm initial, final = 27.6505 5.33278e-07 Force max component initial, final = 27.143 1.84713e-07 Final line search alpha, max atom move = 1 1.84713e-07 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8723 | 1.8723 | 1.8723 | 0.0 | 64.95 Neigh | 0.61568 | 0.61568 | 0.61568 | 0.0 | 21.36 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 4.66 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.04 Other | | 0.2589 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 506 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276914 -2162.4847 -2162.4847 2311.9042 -104.05845 39.46456 7000.3064 -2162.4847 0 277000 -2162.6711 -2162.6711 -18.374284 -44.961907 -42.375388 32.214442 -2162.6711 0 277100 -2162.6785 -2162.6785 -9.6162295 -22.693857 8.9235788 -15.078411 -2162.6785 0 277200 -2162.6786 -2162.6786 7.9657271 0.4996426 8.6711589 14.72638 -2162.6786 0 277300 -2162.6786 -2162.6786 7.4449394 24.111712 11.205908 -12.982802 -2162.6786 0 277400 -2162.6786 -2162.6786 -0.72912656 -0.74625534 -0.96564249 -0.47548185 -2162.6786 0 277500 -2162.6787 -2162.6787 -0.019782419 0.47242465 -0.14447936 -0.38729254 -2162.6787 0 277600 -2162.6787 -2162.6787 0.26800325 0.17878714 0.35932279 0.26589982 -2162.6787 0 277700 -2162.6787 -2162.6787 -0.0067089745 0.03309181 -0.062564475 0.0093457416 -2162.6787 0 277800 -2162.6787 -2162.6787 -0.0078365931 -0.010164087 -0.0047574811 -0.0085882113 -2162.6787 0 277900 -2162.6787 -2162.6787 0.00021820085 0.0036972374 -0.0028296573 -0.00021297758 -2162.6787 0 277937 -2162.6787 -2162.6787 -9.2368651e-05 -0.00030534125 -0.0011613225 0.0011895578 -2162.6787 0 Loop time of 3.11159 on 1 procs for 1023 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 = -2162.48470572 -2162.67865217 -2162.67865217 Force two-norm initial, final = 26.7517 6.75119e-06 Force max component initial, final = 26.2751 4.4647e-06 Final line search alpha, max atom move = 1 4.4647e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 58.80 Neigh | 0.86835 | 0.86835 | 0.86835 | 0.0 | 27.91 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 3.76 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.04 Other | | 0.295 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 469 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277937 -2161.1607 -2161.1607 2089.5718 -229.97323 75.247635 6423.441 -2161.1607 0 278000 -2161.3186 -2161.3186 -66.776308 -21.306208 -126.68147 -52.341246 -2161.3186 0 278100 -2161.3234 -2161.3234 8.0462976 16.004839 9.7153181 -1.5812646 -2161.3234 0 278200 -2161.3234 -2161.3234 -2.7986598 8.8384778 -14.270749 -2.9637083 -2161.3234 0 278300 -2161.3234 -2161.3234 0.13331469 1.2991044 -0.74277364 -0.15638666 -2161.3234 0 278400 -2161.3234 -2161.3234 -2.728064 -2.2090337 -5.1403315 -0.83482688 -2161.3234 0 278500 -2161.3234 -2161.3234 0.007401055 -0.087028725 -0.27158444 0.38081633 -2161.3234 0 278600 -2161.3234 -2161.3234 -0.073724031 0.1757963 -0.14245129 -0.2545171 -2161.3234 0 278700 -2161.3234 -2161.3234 0.059895599 -0.35490184 0.32491367 0.20967496 -2161.3234 0 278800 -2161.3234 -2161.3234 0.10031505 -0.62853688 0.99623097 -0.06674894 -2161.3234 0 278900 -2161.3234 -2161.3234 -0.00074747048 0.0012273419 0.00063099127 -0.0041007446 -2161.3234 0 278992 -2161.3234 -2161.3234 -0.00013615053 -0.00024847347 -6.4378821e-05 -9.5599299e-05 -2161.3234 0 Loop time of 3.0985 on 1 procs for 1055 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 = -2161.16073395 -2161.32342432 -2161.32342432 Force two-norm initial, final = 24.562 1.69373e-05 Force max component initial, final = 24.1235 3.76757e-06 Final line search alpha, max atom move = 1 3.76757e-06 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1018 | 2.1018 | 2.1018 | 0.0 | 67.83 Neigh | 0.56159 | 0.56159 | 0.56159 | 0.0 | 18.12 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 4.64 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.04 Other | | 0.2896 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 408 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278992 -2160.0188 -2160.0188 1843.7785 -256.54862 91.221842 5696.6623 -2160.0188 0 279000 -2160.1057 -2160.1057 -237.88562 -201.26531 -202.69359 -309.69797 -2160.1057 0 279100 -2160.1452 -2160.1452 -84.882203 263.48381 -351.48064 -166.64978 -2160.1452 0 279200 -2160.1459 -2160.1459 -22.499548 0.16391947 -8.4878576 -59.174705 -2160.1459 0 279300 -2160.146 -2160.146 2.5253054 -1.3027284 -3.2706594 12.149304 -2160.146 0 279400 -2160.146 -2160.146 1.2519147 3.329321 -1.0286151 1.4550381 -2160.146 0 279500 -2160.146 -2160.146 1.7177665 -0.11977126 3.7603055 1.5127653 -2160.146 0 279600 -2160.146 -2160.146 -0.20750931 -0.045364161 -0.36934306 -0.20782072 -2160.146 0 279700 -2160.146 -2160.146 -0.015285751 -0.0052937848 -0.044472634 0.0039091673 -2160.146 0 279800 -2160.146 -2160.146 0.049696418 0.031894371 0.094266352 0.022928531 -2160.146 0 279900 -2160.146 -2160.146 -0.029220972 -0.037903922 -0.016225296 -0.0335337 -2160.146 0 279990 -2160.146 -2160.146 -0.013023198 -0.014884581 -0.015332333 -0.0088526788 -2160.146 0 Loop time of 2.33603 on 1 procs for 998 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 = -2160.01879842 -2160.14600334 -2160.14600334 Force two-norm initial, final = 21.7908 9.82396e-05 Force max component initial, final = 21.4055 5.7637e-05 Final line search alpha, max atom move = 1 5.7637e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 65.69 Neigh | 0.5001 | 0.5001 | 0.5001 | 0.0 | 21.41 Comm | 0.13143 | 0.13143 | 0.13143 | 0.0 | 5.63 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.04 Other | | 0.1686 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 478 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279990 -2159.0581 -2159.0581 1537.4445 -330.57914 93.159819 4849.7529 -2159.0581 0 280000 -2159.1249 -2159.1249 -289.96325 -1425.3542 -1297.8683 1853.3327 -2159.1249 0 280100 -2159.1508 -2159.1508 20.599438 -82.36806 270.09017 -125.92379 -2159.1508 0 280200 -2159.1512 -2159.1512 -1.9626905 -3.3374532 -1.9985412 -0.55207716 -2159.1512 0 280300 -2159.1512 -2159.1512 -9.7220338 -23.897558 7.2939738 -12.562518 -2159.1512 0 280400 -2159.1512 -2159.1512 0.13783027 3.8079376 -1.0262556 -2.3681911 -2159.1512 0 280472 -2159.1512 -2159.1512 -0.081867384 -0.022133063 -0.11035795 -0.11311114 -2159.1512 0 Loop time of 2.13141 on 1 procs for 482 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 = -2159.05811648 -2159.15124757 -2159.15124757 Force two-norm initial, final = 18.5789 0.000782243 Force max component initial, final = 18.2321 0.000425225 Final line search alpha, max atom move = 1 0.000425225 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 51.99 Neigh | 0.74547 | 0.74547 | 0.74547 | 0.0 | 34.98 Comm | 0.091559 | 0.091559 | 0.091559 | 0.0 | 4.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.03 Other | | 0.1857 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 386 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280472 -2158.2713 -2158.2713 1257.6736 -299.91906 75.657125 3997.2828 -2158.2713 0 280500 -2158.3284 -2158.3284 -90.728437 -56.658829 -65.276881 -150.2496 -2158.3284 0 280600 -2158.335 -2158.335 -8.916528 41.223829 -4.0602587 -63.913155 -2158.335 0 280700 -2158.3354 -2158.3354 -4.6191278 1.5487351 -4.7401972 -10.665921 -2158.3354 0 280800 -2158.3354 -2158.3354 0.28702695 -4.3660965 2.6696284 2.5575489 -2158.3354 0 280900 -2158.3354 -2158.3354 -0.15754762 -0.66912002 -0.29998118 0.49645833 -2158.3354 0 281000 -2158.3354 -2158.3354 -0.18996418 -1.861867 0.44192181 0.85005265 -2158.3354 0 281100 -2158.3354 -2158.3354 0.027198091 0.23614075 0.0065823545 -0.16112883 -2158.3354 0 281200 -2158.3354 -2158.3354 -0.0010039083 -0.0062100717 -0.0036312634 0.0068296103 -2158.3354 0 281214 -2158.3354 -2158.3354 -0.012080994 -0.010732796 -0.017153488 -0.0083566962 -2158.3354 0 Loop time of 2.27742 on 1 procs for 742 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 = -2158.27133212 -2158.33538419 -2158.33538419 Force two-norm initial, final = 15.3223 8.30477e-05 Force max component initial, final = 15.0336 6.45342e-05 Final line search alpha, max atom move = 1 6.45342e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4178 | 1.4178 | 1.4178 | 0.0 | 62.25 Neigh | 0.61623 | 0.61623 | 0.61623 | 0.0 | 27.06 Comm | 0.083547 | 0.083547 | 0.083547 | 0.0 | 3.67 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.04 Other | | 0.1589 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 394 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281214 -2157.6512 -2157.6512 964.42079 -289.25959 48.521776 3134.0002 -2157.6512 0 281300 -2157.6908 -2157.6908 41.967842 29.762923 -98.75447 194.89507 -2157.6908 0 281400 -2157.6914 -2157.6914 -1.1494252 -9.4648812 9.1377817 -3.1211762 -2157.6914 0 281500 -2157.6914 -2157.6914 0.34462951 0.33287463 0.33006729 0.37094659 -2157.6914 0 281600 -2157.6914 -2157.6914 -0.16961892 -0.21858141 -0.18163122 -0.10864413 -2157.6914 0 281700 -2157.6914 -2157.6914 -0.041323115 -0.17460136 -0.010521048 0.061153064 -2157.6914 0 281800 -2157.6914 -2157.6914 -0.003290796 -0.0031326094 0.0023887429 -0.0091285216 -2157.6914 0 281900 -2157.6914 -2157.6914 -0.039634923 0.00016590188 -0.15877303 0.039702362 -2157.6914 0 282000 -2157.6914 -2157.6914 -0.016473488 -0.037891829 -0.01827368 0.0067450458 -2157.6914 0 282100 -2157.6914 -2157.6914 -1.5174149e-05 3.8574044e-05 6.323611e-05 -0.0001473326 -2157.6914 0 282200 -2157.6914 -2157.6914 -1.777559e-06 -2.6562656e-06 -6.6713347e-07 -2.0092779e-06 -2157.6914 0 282300 -2157.6914 -2157.6914 -1.6848481e-08 -3.8302456e-08 -3.1185496e-08 1.894251e-08 -2157.6914 0 282311 -2157.6914 -2157.6914 6.945206e-07 6.970534e-07 9.7449549e-07 4.120129e-07 -2157.6914 0 Loop time of 3.1646 on 1 procs for 1097 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.65116027 -2157.69143699 -2157.69143699 Force two-norm initial, final = 12.0329 4.77437e-09 Force max component initial, final = 11.7911 3.66728e-09 Final line search alpha, max atom move = 1 3.66728e-09 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1313 | 2.1313 | 2.1313 | 0.0 | 67.35 Neigh | 0.61934 | 0.61934 | 0.61934 | 0.0 | 19.57 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 5.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.04 Other | | 0.2481 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 322 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282311 -2157.1908 -2157.1908 724.92947 -214.10322 46.450503 2342.4411 -2157.1908 0 282400 -2157.2127 -2157.2127 25.990751 80.469165 -20.464912 17.968001 -2157.2127 0 282500 -2157.2134 -2157.2134 -0.80200065 -0.27077644 -1.072314 -1.0629115 -2157.2134 0 282600 -2157.2134 -2157.2134 -0.55175716 -0.48505769 -0.72774413 -0.44246965 -2157.2134 0 282700 -2157.2134 -2157.2134 0.23871421 0.25057455 0.32556154 0.14000655 -2157.2134 0 282800 -2157.2134 -2157.2134 -0.44434401 -0.2979403 -0.66877377 -0.36631796 -2157.2134 0 282900 -2157.2134 -2157.2134 0.03228282 0.27914784 -0.40486277 0.22256339 -2157.2134 0 283000 -2157.2134 -2157.2134 -0.072549662 -0.12829671 -0.088800555 -0.00055171926 -2157.2134 0 283100 -2157.2134 -2157.2134 -0.0012278441 -0.010261679 0.013323737 -0.0067455902 -2157.2134 0 283200 -2157.2134 -2157.2134 0.00012867157 3.5318571e-05 8.744934e-05 0.0002632468 -2157.2134 0 283300 -2157.2134 -2157.2134 2.3951352e-05 2.6524734e-05 3.2047977e-05 1.3281345e-05 -2157.2134 0 283400 -2157.2134 -2157.2134 1.8310107e-06 3.0760178e-07 2.9480727e-06 2.2373577e-06 -2157.2134 0 283466 -2157.2134 -2157.2134 -8.0397532e-09 -2.5383679e-08 8.1736303e-08 -8.0471883e-08 -2157.2134 0 Loop time of 3.51428 on 1 procs for 1155 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 = -2157.1907817 -2157.21343053 -2157.21343053 Force two-norm initial, final = 8.99291 4.63971e-10 Force max component initial, final = 8.81546 3.07663e-10 Final line search alpha, max atom move = 1 3.07663e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5691 | 2.5691 | 2.5691 | 0.0 | 73.10 Neigh | 0.4942 | 0.4942 | 0.4942 | 0.0 | 14.06 Comm | 0.14438 | 0.14438 | 0.14438 | 0.0 | 4.11 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.04 Other | | 0.3051 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 322 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283466 -2156.8837 -2156.8837 483.56574 -153.54068 42.716245 1561.5217 -2156.8837 0 283500 -2156.8929 -2156.8929 42.229929 -88.27943 116.04787 98.921345 -2156.8929 0 283600 -2156.8939 -2156.8939 5.1326909 26.737767 -0.82377476 -10.51592 -2156.8939 0 283700 -2156.8939 -2156.8939 -2.2660562 -1.5378804 -4.3481875 -0.91210078 -2156.8939 0 283800 -2156.8939 -2156.8939 -0.2957165 -0.046410984 -0.13243584 -0.70830267 -2156.8939 0 283900 -2156.8939 -2156.8939 -0.21642018 -0.12142936 -0.38994076 -0.13789043 -2156.8939 0 283909 -2156.8939 -2156.8939 0.13409946 0.13643545 0.064037934 0.20182499 -2156.8939 0 Loop time of 1.15245 on 1 procs for 443 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 = -2156.88366635 -2156.89386163 -2156.89386163 Force two-norm initial, final = 5.99963 0.00137317 Force max component initial, final = 5.87785 0.000759708 Final line search alpha, max atom move = 1 0.000759708 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65366 | 0.65366 | 0.65366 | 0.0 | 56.72 Neigh | 0.35668 | 0.35668 | 0.35668 | 0.0 | 30.95 Comm | 0.053973 | 0.053973 | 0.053973 | 0.0 | 4.68 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.04 Other | | 0.08754 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 268 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283909 -2156.7255 -2156.7255 243.21805 -66.434058 9.065581 787.02262 -2156.7255 0 284000 -2156.7282 -2156.7282 -2.9779313 -4.493559 -4.9891736 0.54893872 -2156.7282 0 284100 -2156.7283 -2156.7283 1.1108461 3.632185 -1.5275558 1.2279092 -2156.7283 0 284200 -2156.7283 -2156.7283 -0.31561412 -0.20067054 -0.57382663 -0.17234519 -2156.7283 0 284300 -2156.7283 -2156.7283 -0.096973221 -0.30854068 0.078456991 -0.060835975 -2156.7283 0 284400 -2156.7283 -2156.7283 0.43445278 0.46832527 0.16134622 0.67368684 -2156.7283 0 284500 -2156.7283 -2156.7283 -0.0056511374 0.053845191 -0.10836174 0.03756314 -2156.7283 0 284600 -2156.7283 -2156.7283 -0.11781945 0.033627108 -0.13751185 -0.24957361 -2156.7283 0 284700 -2156.7283 -2156.7283 -0.0019029054 -0.0017039049 -0.0021207519 -0.0018840595 -2156.7283 0 284800 -2156.7283 -2156.7283 -2.2460491e-05 0.00014557059 -0.00010296601 -0.00010998605 -2156.7283 0 284900 -2156.7283 -2156.7283 -5.2402688e-05 9.8038519e-06 3.3452037e-05 -0.00020046395 -2156.7283 0 285000 -2156.7283 -2156.7283 3.1308208e-06 7.3808686e-06 6.0167793e-06 -4.0051854e-06 -2156.7283 0 285015 -2156.7283 -2156.7283 -8.3653019e-07 2.862126e-06 4.4421751e-06 -9.8138917e-06 -2156.7283 0 Loop time of 2.81584 on 1 procs for 1106 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 = -2156.72553926 -2156.72825583 -2156.72825583 Force two-norm initial, final = 3.02098 4.22447e-08 Force max component initial, final = 2.96293 3.69468e-08 Final line search alpha, max atom move = 1 3.69468e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0941 | 2.0941 | 2.0941 | 0.0 | 74.37 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 9.45 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 4.36 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.05 Other | | 0.3309 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285015 -2156.7159 -2156.7159 37.96056 21.175427 8.8956225 83.81063 -2156.7159 0 285100 -2156.7159 -2156.7159 0.1051676 0.2858065 -0.0066427752 0.036339086 -2156.7159 0 285200 -2156.7159 -2156.7159 0.005477992 0.028337034 0.03610574 -0.048008798 -2156.7159 0 285260 -2156.7159 -2156.7159 -0.065870029 -0.078690465 -0.055546703 -0.06337292 -2156.7159 0 Loop time of 0.541383 on 1 procs for 245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.71587638 -2156.71589951 -2156.71589951 Force two-norm initial, final = 0.330329 0.000564439 Force max component initial, final = 0.315549 0.000296274 Final line search alpha, max atom move = 1 0.000296274 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.333 | 0.333 | 0.333 | 0.0 | 61.51 Neigh | 0.13766 | 0.13766 | 0.13766 | 0.0 | 25.43 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 4.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.06 Other | | 0.04671 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285260 -2156.8534 -2156.8534 -202.38101 54.484544 -8.1368543 -653.49071 -2156.8534 0 285300 -2156.855 -2156.855 56.000412 75.57453 8.1058805 84.320825 -2156.855 0 285400 -2156.8552 -2156.8552 7.5486955 -18.79503 -2.0619853 43.503102 -2156.8552 0 285500 -2156.8552 -2156.8552 3.035905 -2.4347366 4.7967203 6.7457312 -2156.8552 0 285600 -2156.8552 -2156.8552 -0.088696856 0.074070916 -0.31237578 -0.0277857 -2156.8552 0 285700 -2156.8552 -2156.8552 0.0050082165 -0.050789228 0.0247816 0.041032278 -2156.8552 0 285800 -2156.8552 -2156.8552 -0.057803532 -0.017449448 -0.076681646 -0.079279504 -2156.8552 0 285900 -2156.8552 -2156.8552 7.4945452e-05 -0.00069498082 0.00046784256 0.00045197461 -2156.8552 0 286000 -2156.8552 -2156.8552 1.4649831e-05 0.00019523272 -0.00023622088 8.4937652e-05 -2156.8552 0 286100 -2156.8552 -2156.8552 -2.9683294e-06 -3.6593709e-06 -2.2074316e-06 -3.0381856e-06 -2156.8552 0 286200 -2156.8552 -2156.8552 -8.9253668e-08 -1.7260979e-09 2.9991294e-07 -5.6594784e-07 -2156.8552 0 286217 -2156.8552 -2156.8552 -5.2032073e-08 -1.2707503e-07 -1.9631047e-08 -9.3901384e-09 -2156.8552 0 Loop time of 2.94544 on 1 procs for 957 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 = -2156.85335076 -2156.85522975 -2156.85522975 Force two-norm initial, final = 2.50692 5.54451e-10 Force max component initial, final = 2.46043 4.78413e-10 Final line search alpha, max atom move = 1 4.78413e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0482 | 2.0482 | 2.0482 | 0.0 | 69.54 Neigh | 0.41018 | 0.41018 | 0.41018 | 0.0 | 13.93 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 3.87 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.04 Other | | 0.3717 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 308 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286217 -2157.1393 -2157.1393 -419.52708 131.84208 -37.518281 -1352.9051 -2157.1393 0 286300 -2157.1473 -2157.1473 10.80361 12.774017 -1.9380901 21.574902 -2157.1473 0 286400 -2157.1475 -2157.1475 31.848827 -6.1712909 109.94322 -8.2254465 -2157.1475 0 286500 -2157.1475 -2157.1475 -0.44625038 -0.44099879 -0.46368673 -0.43406562 -2157.1475 0 286600 -2157.1475 -2157.1475 -0.16711114 -0.67744054 -0.49193324 0.66804035 -2157.1475 0 286700 -2157.1475 -2157.1475 0.122958 -0.013940259 0.11951675 0.26329752 -2157.1475 0 286800 -2157.1475 -2157.1475 0.030602182 0.060036217 0.018754155 0.013016172 -2157.1475 0 286899 -2157.1475 -2157.1475 -0.05128734 -0.026153039 -0.031823598 -0.095885382 -2157.1475 0 Loop time of 2.6369 on 1 procs for 682 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 = -2157.13927958 -2157.1475002 -2157.1475002 Force two-norm initial, final = 5.19793 0.000411733 Force max component initial, final = 5.09345 0.00036099 Final line search alpha, max atom move = 1 0.00036099 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 65.58 Neigh | 0.55324 | 0.55324 | 0.55324 | 0.0 | 20.98 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 4.71 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.03 Other | | 0.2292 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 280 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286899 -2157.5784 -2157.5784 -630.26086 175.97097 -33.162135 -2033.5914 -2157.5784 0 286900 -2157.5793 -2157.5793 270.90792 460.93486 379.68394 -27.895028 -2157.5793 0 287000 -2157.5969 -2157.5969 40.578524 20.747309 70.084945 30.903319 -2157.5969 0 287100 -2157.5974 -2157.5974 -2.7931256 0.61568737 0.61008922 -9.6051535 -2157.5974 0 287200 -2157.5974 -2157.5974 -1.4511301 -1.8151838 -6.4751924 3.9369861 -2157.5974 0 287300 -2157.5974 -2157.5974 0.2846256 -0.051645421 -0.3333693 1.2388915 -2157.5974 0 287400 -2157.5974 -2157.5974 0.10273005 0.013879376 0.16798046 0.12633032 -2157.5974 0 287500 -2157.5974 -2157.5974 0.033177669 0.096924707 -0.091912258 0.094520559 -2157.5974 0 287600 -2157.5974 -2157.5974 -0.018088029 0.018256487 0.014012735 -0.08653331 -2157.5974 0 287613 -2157.5974 -2157.5974 0.09503413 0.12649304 0.089528291 0.069081058 -2157.5974 0 Loop time of 1.89502 on 1 procs for 714 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 = -2157.5783887 -2157.59739437 -2157.59739437 Force two-norm initial, final = 7.80405 0.000731105 Force max component initial, final = 7.65507 0.000476054 Final line search alpha, max atom move = 1 0.000476054 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 64.37 Neigh | 0.41784 | 0.41784 | 0.41784 | 0.0 | 22.05 Comm | 0.085882 | 0.085882 | 0.085882 | 0.0 | 4.53 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.1703 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 322 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287613 -2158.1761 -2158.1761 -848.98675 219.0109 -53.526264 -2712.4449 -2158.1761 0 287700 -2158.2098 -2158.2098 13.992344 3.0826381 25.158615 13.735779 -2158.2098 0 287800 -2158.2106 -2158.2106 0.39034277 5.4834004 -2.6671165 -1.6452556 -2158.2106 0 287900 -2158.2106 -2158.2106 -9.0354867 -26.754955 -11.400727 11.049223 -2158.2106 0 288000 -2158.2106 -2158.2106 0.047456306 1.0089893 0.073321793 -0.93994214 -2158.2106 0 288100 -2158.2106 -2158.2106 0.0019944005 0.12993528 -0.033982466 -0.089969609 -2158.2106 0 288200 -2158.2106 -2158.2106 0.1605319 0.17751117 0.16433851 0.13974604 -2158.2106 0 288300 -2158.2106 -2158.2106 -0.17250522 -0.033046416 -0.042292692 -0.44217656 -2158.2106 0 288400 -2158.2106 -2158.2106 0.0018713402 -0.00045358582 0.0026137843 0.003453822 -2158.2106 0 288500 -2158.2106 -2158.2106 1.2889662e-05 0.00043820025 -0.00046209319 6.2561934e-05 -2158.2106 0 288600 -2158.2106 -2158.2106 -0.00060414135 -0.00052379536 -0.00036561299 -0.00092301571 -2158.2106 0 288700 -2158.2106 -2158.2106 -0.00022379179 -0.00027773627 -0.00016178806 -0.00023185104 -2158.2106 0 288774 -2158.2106 -2158.2106 -1.4231722e-07 -1.7145742e-07 -4.657235e-08 -2.0892189e-07 -2158.2106 0 Loop time of 2.68132 on 1 procs for 1161 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 = -2158.17613783 -2158.21057055 -2158.21057055 Force two-norm initial, final = 10.4037 1.39821e-09 Force max component initial, final = 10.2084 7.86284e-10 Final line search alpha, max atom move = 1 7.86284e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9903 | 1.9903 | 1.9903 | 0.0 | 74.23 Neigh | 0.40103 | 0.40103 | 0.40103 | 0.0 | 14.96 Comm | 0.074742 | 0.074742 | 0.074742 | 0.0 | 2.79 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.05 Other | | 0.2138 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 294 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288774 -2158.94 -2158.94 -1048.9748 256.91392 -52.627587 -3351.2106 -2158.94 0 288800 -2158.9891 -2158.9891 -22.240228 45.099907 -56.465014 -55.355579 -2158.9891 0 288900 -2158.994 -2158.994 146.70496 118.37563 248.40823 73.331005 -2158.994 0 289000 -2158.9944 -2158.9944 -10.702819 -18.918661 -10.281146 -2.9086494 -2158.9944 0 289100 -2158.9944 -2158.9944 -0.34807563 -1.4752622 0.74356556 -0.31253023 -2158.9944 0 289200 -2158.9944 -2158.9944 0.66731139 0.2886525 2.1849672 -0.47168549 -2158.9944 0 289300 -2158.9944 -2158.9944 -0.050561315 -0.22429653 0.13576606 -0.063153476 -2158.9944 0 289369 -2158.9944 -2158.9944 0.18869143 0.054977907 0.25839451 0.25270189 -2158.9944 0 Loop time of 1.76349 on 1 procs for 595 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 = -2158.94004224 -2158.99438695 -2158.99438695 Force two-norm initial, final = 12.8502 0.00162094 Force max component initial, final = 12.609 0.000971911 Final line search alpha, max atom move = 1 0.000971911 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 63.80 Neigh | 0.4185 | 0.4185 | 0.4185 | 0.0 | 23.73 Comm | 0.084615 | 0.084615 | 0.084615 | 0.0 | 4.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.012905 | 0.012905 | 0.012905 | 0.0 | 0.73 Other | | 0.1222 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 306 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289369 -2159.8779 -2159.8779 -1252.0699 268.74104 -41.176793 -3983.7739 -2159.8779 0 289400 -2159.9482 -2159.9482 -573.9764 -487.60978 -1146.5047 -87.814709 -2159.9482 0 289500 -2159.9557 -2159.9557 12.681463 0.41876015 26.319277 11.306352 -2159.9557 0 289600 -2159.9561 -2159.9561 2.289429 6.9289945 -4.7873143 4.7266069 -2159.9561 0 289700 -2159.9561 -2159.9561 0.7608221 0.82741682 0.71596399 0.73908548 -2159.9561 0 289800 -2159.9561 -2159.9561 -0.60094027 -0.99566841 -0.89368325 0.086530839 -2159.9561 0 289900 -2159.9561 -2159.9561 -0.1383613 -0.095712555 -0.224989 -0.094382344 -2159.9561 0 290000 -2159.9561 -2159.9561 -0.12337454 -0.42608478 -0.23405786 0.29001903 -2159.9561 0 290100 -2159.9561 -2159.9561 -0.00073589611 -0.0067239794 0.031502543 -0.026986252 -2159.9561 0 290200 -2159.9561 -2159.9561 -0.23987609 -0.21953599 0.00052322982 -0.50061552 -2159.9561 0 290300 -2159.9561 -2159.9561 -0.07926759 0.036458843 -0.075114373 -0.19914724 -2159.9561 0 290355 -2159.9561 -2159.9561 -0.0041348654 -0.001858128 0.0007680373 -0.011314506 -2159.9561 0 Loop time of 2.93013 on 1 procs for 986 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 = -2159.87786072 -2159.95611663 -2159.95611663 Force two-norm initial, final = 15.2639 5.09925e-05 Force max component initial, final = 14.9838 4.25565e-05 Final line search alpha, max atom move = 1 4.25565e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9387 | 1.9387 | 1.9387 | 0.0 | 66.17 Neigh | 0.56029 | 0.56029 | 0.56029 | 0.0 | 19.12 Comm | 0.17457 | 0.17457 | 0.17457 | 0.0 | 5.96 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.04 Other | | 0.2553 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 370 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290355 -2160.9929 -2160.9929 -1481.5177 240.31548 -74.291467 -4610.5772 -2160.9929 0 290400 -2161.0929 -2161.0929 -53.294439 -104.30478 -24.304026 -31.274511 -2161.0929 0 290500 -2161.0991 -2161.0991 -13.405217 -23.825872 -7.2948878 -9.0948904 -2161.0991 0 290600 -2161.0993 -2161.0993 -5.5242099 8.340615 -18.402947 -6.5102976 -2161.0993 0 290700 -2161.0994 -2161.0994 -0.018157392 1.5068364 -4.2484732 2.6871647 -2161.0994 0 290800 -2161.0994 -2161.0994 -2.7833574 -14.591771 8.6359668 -2.3942676 -2161.0994 0 290900 -2161.0994 -2161.0994 -0.0021238413 -0.13399031 -0.17795279 0.30557158 -2161.0994 0 291000 -2161.0994 -2161.0994 0.17682885 0.19233407 -0.025144521 0.36329701 -2161.0994 0 291100 -2161.0994 -2161.0994 0.23157485 0.11276582 -0.16503002 0.74698877 -2161.0994 0 291200 -2161.0994 -2161.0994 0.015611886 0.013602097 0.017384055 0.015849508 -2161.0994 0 291300 -2161.0994 -2161.0994 0.00016282804 -0.00089034266 0.003402416 -0.0020235892 -2161.0994 0 291343 -2161.0994 -2161.0994 -0.00026203105 -0.00062663192 -0.00037300538 0.00021354416 -2161.0994 0 Loop time of 2.44425 on 1 procs for 988 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 = -2160.99290621 -2161.0993579 -2161.0993579 Force two-norm initial, final = 17.6465 2.98709e-06 Force max component initial, final = 17.3343 2.35468e-06 Final line search alpha, max atom move = 1 2.35468e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5373 | 1.5373 | 1.5373 | 0.0 | 62.90 Neigh | 0.60315 | 0.60315 | 0.60315 | 0.0 | 24.68 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 4.74 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.1867 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 407 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291343 -2162.2847 -2162.2847 -1692.3456 182.35062 -66.185886 -5193.2015 -2162.2847 0 291400 -2162.4155 -2162.4155 257.01647 -360.00724 382.6443 748.41236 -2162.4155 0 291500 -2162.4209 -2162.4209 -51.371001 -28.125021 -42.388584 -83.599399 -2162.4209 0 291600 -2162.4212 -2162.4212 13.798904 1.5544425 10.183467 29.658804 -2162.4212 0 291700 -2162.4212 -2162.4212 -2.2935964 -3.6345543 -2.6953149 -0.55091995 -2162.4212 0 291800 -2162.4212 -2162.4212 -0.32929966 -0.024098527 -0.54205097 -0.42174947 -2162.4212 0 291900 -2162.4212 -2162.4212 0.76944991 1.5731724 0.56807547 0.16710185 -2162.4212 0 292000 -2162.4212 -2162.4212 -0.047491351 0.028013951 -0.18925441 0.018766404 -2162.4212 0 292100 -2162.4212 -2162.4212 0.0056391556 -0.25606652 0.36440904 -0.091425053 -2162.4212 0 292200 -2162.4212 -2162.4212 -0.033885885 -0.058471082 0.0049363313 -0.048122903 -2162.4212 0 292221 -2162.4212 -2162.4212 0.028293549 0.03680039 0.043007514 0.0050727439 -2162.4212 0 Loop time of 2.06678 on 1 procs for 878 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 = -2162.28470726 -2162.42121349 -2162.42121349 Force two-norm initial, final = 19.8542 0.000251226 Force max component initial, final = 19.5156 0.000161543 Final line search alpha, max atom move = 1 0.000161543 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 61.40 Neigh | 0.50836 | 0.50836 | 0.50836 | 0.0 | 24.60 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 5.20 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.05 Other | | 0.1806 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 396 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292221 -2163.7389 -2163.7389 -1835.9992 114.35842 -54.536579 -5567.8194 -2163.7389 0 292300 -2163.8957 -2163.8957 174.02602 375.53686 113.8141 32.72711 -2163.8957 0 292400 -2163.9009 -2163.9009 -115.25486 -304.49907 -30.520683 -10.744814 -2163.9009 0 292500 -2163.902 -2163.902 21.128897 15.993653 8.9999362 38.393102 -2163.902 0 292600 -2163.902 -2163.902 -6.4915644 -3.6625069 -6.6600062 -9.1521801 -2163.902 0 292700 -2163.902 -2163.902 0.35478786 1.2508921 -0.90724151 0.72071294 -2163.902 0 292800 -2163.902 -2163.902 -0.63685313 -0.14618287 -1.2840388 -0.48033768 -2163.902 0 292900 -2163.902 -2163.902 -0.17666208 -0.23778288 -0.1691807 -0.12302267 -2163.902 0 292957 -2163.902 -2163.902 0.21422042 0.30301226 0.23533786 0.10431115 -2163.902 0 Loop time of 2.50389 on 1 procs for 736 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 = -2163.73889897 -2163.90204559 -2163.90204559 Force two-norm initial, final = 21.2816 0.00164526 Force max component initial, final = 20.9123 0.00113733 Final line search alpha, max atom move = 1 0.00113733 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4109 | 1.4109 | 1.4109 | 0.0 | 56.35 Neigh | 0.83995 | 0.83995 | 0.83995 | 0.0 | 33.55 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 4.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.01307 | 0.01307 | 0.01307 | 0.0 | 0.52 Other | | 0.1377 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 562 Dangerous builds = 401 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292957 -2165.3112 -2165.3112 -1923.5681 -18.664455 26.850353 -5778.8901 -2165.3112 0 293000 -2165.4816 -2165.4816 -266.5557 -28.428095 -525.83549 -245.40353 -2165.4816 0 293100 -2165.49 -2165.49 -43.809111 -39.278301 -36.326399 -55.822633 -2165.49 0 293200 -2165.4901 -2165.4901 1.9756732 3.9349657 -2.1882368 4.1802907 -2165.4901 0 293300 -2165.4901 -2165.4901 -8.4995485 -8.4180295 -7.5106555 -9.5699605 -2165.4901 0 293400 -2165.4901 -2165.4901 -0.22435593 5.113486 -5.0800007 -0.70655312 -2165.4901 0 293500 -2165.4901 -2165.4901 -0.069993391 0.46586002 -0.81679458 0.14095439 -2165.4901 0 293600 -2165.4901 -2165.4901 0.64494823 0.31573169 1.2225387 0.39657431 -2165.4901 0 293700 -2165.4901 -2165.4901 -0.078650962 0.33291369 -0.67690049 0.10803392 -2165.4901 0 293800 -2165.4901 -2165.4901 0.049743616 -0.0045811074 0.086200827 0.067611129 -2165.4901 0 293900 -2165.4901 -2165.4901 -0.022108822 -0.038051677 0.0083303482 -0.036605138 -2165.4901 0 293938 -2165.4901 -2165.4901 0.12205635 0.24527337 -0.049405667 0.17030134 -2165.4901 0 Loop time of 3.5708 on 1 procs for 981 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 = -2165.31119144 -2165.49013882 -2165.49013882 Force two-norm initial, final = 22.0828 0.00115993 Force max component initial, final = 21.6928 0.000920077 Final line search alpha, max atom move = 1 0.000920077 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3692 | 2.3692 | 2.3692 | 0.0 | 66.35 Neigh | 0.78539 | 0.78539 | 0.78539 | 0.0 | 21.99 Comm | 0.16001 | 0.16001 | 0.16001 | 0.0 | 4.48 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.03 Other | | 0.2547 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 437 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293938 -2166.9127 -2166.9127 -1932.5115 -230.36851 104.98596 -5672.1521 -2166.9127 0 294000 -2167.0806 -2167.0806 562.17376 1159.095 -37.024623 564.45089 -2167.0806 0 294100 -2167.0876 -2167.0876 -161.89313 -60.641321 -219.54171 -205.49637 -2167.0876 0 294200 -2167.0881 -2167.0881 -8.1421057 -9.58964 -10.464734 -4.3719429 -2167.0881 0 294300 -2167.0881 -2167.0881 -0.018780438 1.2556205 4.5156537 -5.8276155 -2167.0881 0 294400 -2167.0881 -2167.0881 -0.52886117 -1.4970957 -0.0063319921 -0.083155826 -2167.0881 0 294500 -2167.0881 -2167.0881 -0.320021 -0.9407817 0.37188353 -0.39116482 -2167.0881 0 294600 -2167.0882 -2167.0882 0.0012487492 -0.028040061 -0.056722429 0.088508738 -2167.0882 0 294700 -2167.0882 -2167.0882 -0.17061901 -0.40614253 0.020747349 -0.12646186 -2167.0882 0 294768 -2167.0882 -2167.0882 0.063971381 0.11485781 0.040806345 0.03624999 -2167.0882 0 Loop time of 2.76533 on 1 procs for 830 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 = -2166.91270868 -2167.08815019 -2167.08815019 Force two-norm initial, final = 21.695 0.000487478 Force max component initial, final = 21.2801 0.000430624 Final line search alpha, max atom move = 1 0.000430624 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6921 | 1.6921 | 1.6921 | 0.0 | 61.19 Neigh | 0.77977 | 0.77977 | 0.77977 | 0.0 | 28.20 Comm | 0.12223 | 0.12223 | 0.12223 | 0.0 | 4.42 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.17 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 456 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294768 -2168.4002 -2168.4002 -1796.0663 -498.09557 240.86079 -5130.9642 -2168.4002 0 294800 -2168.5325 -2168.5325 -33.093302 5.0727023 -149.29576 44.943148 -2168.5325 0 294900 -2168.5423 -2168.5423 -29.3449 -35.110746 -42.427977 -10.495977 -2168.5423 0 295000 -2168.5424 -2168.5424 -3.2587543 -5.7441781 4.3299642 -8.362049 -2168.5424 0 295100 -2168.5424 -2168.5424 -6.4035749 17.690714 -10.197781 -26.703658 -2168.5424 0 295200 -2168.5424 -2168.5424 -0.7863005 0.70175921 -2.6351565 -0.42550419 -2168.5424 0 295300 -2168.5424 -2168.5424 1.4828941 1.4486078 1.1805292 1.8195451 -2168.5424 0 295400 -2168.5424 -2168.5424 -0.021514064 0.0039213063 -0.058990871 -0.0094726276 -2168.5424 0 295500 -2168.5424 -2168.5424 -0.019482382 0.0093188347 -0.032219629 -0.035546351 -2168.5424 0 295600 -2168.5424 -2168.5424 -0.036550808 0.023493346 -0.075136265 -0.058009503 -2168.5424 0 295700 -2168.5424 -2168.5424 -0.017211253 -0.03886637 0.0008109949 -0.013578382 -2168.5424 0 295800 -2168.5424 -2168.5424 -0.0099800396 -0.0073939466 -0.012012997 -0.010533176 -2168.5424 0 295900 -2168.5424 -2168.5424 0.0017234062 0.0069470992 0.0056270944 -0.0074039749 -2168.5424 0 296000 -2168.5424 -2168.5424 -0.00018513107 -2.4394537e-05 -5.428557e-05 -0.00047671309 -2168.5424 0 296100 -2168.5424 -2168.5424 -1.1989259e-07 1.0947552e-07 -2.4604472e-07 -2.2310857e-07 -2168.5424 0 296120 -2168.5424 -2168.5424 1.9101027e-09 -5.6436857e-08 3.0363771e-08 3.1803394e-08 -2168.5424 0 Loop time of 3.83061 on 1 procs for 1352 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 = -2168.40016671 -2168.5424407 -2168.5424407 Force two-norm initial, final = 19.7098 1.88191e-09 Force max component initial, final = 19.2392 4.5507e-10 Final line search alpha, max atom move = 1 4.5507e-10 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4923 | 2.4923 | 2.4923 | 0.0 | 65.06 Neigh | 0.81165 | 0.81165 | 0.81165 | 0.0 | 21.19 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 4.02 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.031022 | 0.031022 | 0.031022 | 0.0 | 0.81 Other | | 0.3414 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 416 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296120 -2169.5712 -2169.5712 -1373.483 -724.3386 475.66728 -3871.7776 -2169.5712 0 296200 -2169.6508 -2169.6508 -16.230159 -25.604389 -12.955155 -10.130934 -2169.6508 0 296300 -2169.6525 -2169.6525 -91.926782 -105.51046 -52.271754 -117.99813 -2169.6525 0 296400 -2169.6527 -2169.6527 -0.41854571 2.6435313 -3.6651973 -0.23397115 -2169.6527 0 296500 -2169.6527 -2169.6527 -0.29500495 -0.21996871 -0.33544989 -0.32959626 -2169.6527 0 296600 -2169.6527 -2169.6527 -0.59545412 -0.055386516 -1.1085136 -0.62246226 -2169.6527 0 296700 -2169.6527 -2169.6527 0.16704662 0.14180255 -0.20458263 0.56391993 -2169.6527 0 296800 -2169.6527 -2169.6527 0.019652337 -0.023732288 -0.0075275032 0.090216803 -2169.6527 0 296900 -2169.6527 -2169.6527 0.0042203599 0.0052849448 0.0068779 0.00049823489 -2169.6527 0 297000 -2169.6527 -2169.6527 6.6429569e-05 0.00022161773 2.4165532e-05 -4.6494551e-05 -2169.6527 0 297100 -2169.6527 -2169.6527 7.1944397e-07 -3.206663e-06 -1.4110538e-06 6.7760488e-06 -2169.6527 0 297200 -2169.6527 -2169.6527 2.1936744e-07 9.2376336e-07 2.40163e-08 -2.8967734e-07 -2169.6527 0 297268 -2169.6527 -2169.6527 5.2176088e-08 -7.6467981e-08 6.5103084e-07 -4.1803459e-07 -2169.6527 0 Loop time of 3.60528 on 1 procs for 1148 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.57120629 -2169.65272535 -2169.65272535 Force two-norm initial, final = 15.1486 2.92925e-09 Force max component initial, final = 14.5108 2.43894e-09 Final line search alpha, max atom move = 1 2.43894e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4589 | 2.4589 | 2.4589 | 0.0 | 68.20 Neigh | 0.61169 | 0.61169 | 0.61169 | 0.0 | 16.97 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 4.53 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.04 Other | | 0.3696 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 410 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297268 -2170.2192 -2170.2192 -774.24234 -982.28117 754.25982 -2094.7057 -2170.2192 0 297300 -2170.2404 -2170.2404 -86.631042 -154.16632 32.014914 -137.74172 -2170.2404 0 297400 -2170.2424 -2170.2424 -1.7106887 22.882733 -45.913776 17.898977 -2170.2424 0 297500 -2170.2425 -2170.2425 -10.916479 -3.8722361 -17.077708 -11.799492 -2170.2425 0 297600 -2170.2425 -2170.2425 -2.129832 3.3452677 -13.428276 3.6935124 -2170.2425 0 297700 -2170.2425 -2170.2425 0.15000823 -0.162031 0.17188637 0.44016931 -2170.2425 0 297793 -2170.2425 -2170.2425 0.024685825 0.12466293 -0.065021046 0.014415593 -2170.2425 0 Loop time of 2.29787 on 1 procs for 525 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.21920914 -2170.24253323 -2170.24253323 Force two-norm initial, final = 9.25121 0.000633017 Force max component initial, final = 7.8479 0.000467013 Final line search alpha, max atom move = 1 0.000467013 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 58.21 Neigh | 0.64843 | 0.64843 | 0.64843 | 0.0 | 28.22 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 6.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.1623 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 322 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297793 -2170.2548 -2170.2548 -32.483452 -1108.8206 1018.0224 -6.6521627 -2170.2548 0 297800 -2170.2555 -2170.2555 -2.0277346 -5.3772302 -0.77775702 0.071783389 -2170.2555 0 297900 -2170.2555 -2170.2555 0.011403465 -0.019457941 -0.16665319 0.22032152 -2170.2555 0 298000 -2170.2555 -2170.2555 0.060931816 -0.065525045 -0.018094338 0.26641483 -2170.2555 0 298100 -2170.2555 -2170.2555 -0.039722966 -0.061335277 -0.063269034 0.0054354127 -2170.2555 0 298200 -2170.2555 -2170.2555 -0.017169077 -0.010619535 -0.03015593 -0.010731766 -2170.2555 0 298300 -2170.2555 -2170.2555 -1.8340523e-05 -3.2582447e-05 7.1154188e-06 -2.955454e-05 -2170.2555 0 298400 -2170.2555 -2170.2555 -5.7531716e-08 -2.69509e-07 -5.0096293e-07 5.9787678e-07 -2170.2555 0 298500 -2170.2555 -2170.2555 -1.1983761e-08 -1.8148292e-07 9.5047462e-08 5.0484173e-08 -2170.2555 0 298501 -2170.2555 -2170.2555 -8.2944638e-08 1.3499357e-07 8.010717e-07 -1.1848992e-06 -2170.2555 0 Loop time of 1.98973 on 1 procs for 708 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 = -2170.25475663 -2170.25546292 -2170.25546292 Force two-norm initial, final = 5.63859 5.38652e-09 Force max component initial, final = 4.15347 4.43841e-09 Final line search alpha, max atom move = 1 4.43841e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 83.40 Neigh | 0.019885 | 0.019885 | 0.019885 | 0.0 | 1.00 Comm | 0.044647 | 0.044647 | 0.044647 | 0.0 | 2.24 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.2648 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 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 : 298501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298501 -2169.7677 -2169.7677 610.9667 -1107.0543 1152.5188 1787.4356 -2169.7677 0 298600 -2169.7843 -2169.7843 -26.158969 76.568452 -67.158892 -87.886467 -2169.7843 0 298700 -2169.7845 -2169.7845 -4.7749281 0.13576913 -22.736499 8.2759459 -2169.7845 0 298800 -2169.7845 -2169.7845 -0.70848444 -0.74751279 -0.90178059 -0.47615996 -2169.7845 0 298900 -2169.7845 -2169.7845 0.034588574 -1.1848716 0.69268704 0.5959503 -2169.7845 0 299000 -2169.7845 -2169.7845 -0.30388524 0.068516958 -0.63919912 -0.34097356 -2169.7845 0 299066 -2169.7845 -2169.7845 -0.023338539 0.033656949 -0.0072406301 -0.096431935 -2169.7845 0 Loop time of 1.69402 on 1 procs for 565 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.76766027 -2169.78451562 -2169.78451562 Force two-norm initial, final = 9.08786 0.000448798 Force max component initial, final = 6.69542 0.0003612 Final line search alpha, max atom move = 1 0.0003612 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91049 | 0.91049 | 0.91049 | 0.0 | 53.75 Neigh | 0.5792 | 0.5792 | 0.5792 | 0.0 | 34.19 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 3.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.1441 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 326 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299066 -2168.9778 -2168.9778 1088.8119 223.83352 22.178775 3020.4235 -2168.9778 0 299100 -2169.0157 -2169.0157 -88.228448 -141.65216 -149.96635 26.933157 -2169.0157 0 299200 -2169.0194 -2169.0194 18.17893 10.049402 27.501195 16.986192 -2169.0194 0 299300 -2169.0196 -2169.0196 6.1698724 1.5552893 10.921075 6.033253 -2169.0196 0 299400 -2169.0196 -2169.0196 -1.2135793 -7.3546586 1.3158899 2.3980308 -2169.0196 0 299500 -2169.0196 -2169.0196 0.63081628 0.29029594 -0.80679863 2.4089515 -2169.0196 0 299600 -2169.0196 -2169.0196 -0.17477207 -0.24501709 -0.12635301 -0.15294612 -2169.0196 0 299700 -2169.0196 -2169.0196 -0.72112578 -0.86525725 0.32448328 -1.6226034 -2169.0196 0 299800 -2169.0196 -2169.0196 -0.034019964 0.82179202 -0.33794882 -0.5859031 -2169.0196 0 299837 -2169.0196 -2169.0196 0.026289875 0.013098889 0.045177455 0.020593282 -2169.0196 0 Loop time of 2.03915 on 1 procs for 771 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 = -2168.97782051 -2169.01960491 -2169.01960491 Force two-norm initial, final = 11.5681 0.000248774 Force max component initial, final = 11.3155 0.000169298 Final line search alpha, max atom move = 1 0.000169298 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3794 | 1.3794 | 1.3794 | 0.0 | 67.65 Neigh | 0.40747 | 0.40747 | 0.40747 | 0.0 | 19.98 Comm | 0.08028 | 0.08028 | 0.08028 | 0.0 | 3.94 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.1709 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 344 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299837 -2168.0856 -2168.0856 1231.0523 -916.07445 1052.382 3556.8494 -2168.0856 0 299900 -2168.1414 -2168.1414 -5.0614866 46.737221 -73.947686 12.026005 -2168.1414 0 300000 -2168.143 -2168.143 -11.296317 -12.055302 -11.145004 -10.688645 -2168.143 0 300100 -2168.1435 -2168.1435 0.058227608 -2.6734935 9.6184051 -6.7702288 -2168.1435 0 300200 -2168.1435 -2168.1435 -0.73102524 -2.0675785 -0.93821422 0.812717 -2168.1435 0 300300 -2168.1435 -2168.1435 -0.011621553 0.12968352 -0.54649947 0.3819513 -2168.1435 0 300400 -2168.1435 -2168.1435 -0.24114576 -0.29677906 -0.25888794 -0.1677703 -2168.1435 0 300483 -2168.1435 -2168.1435 0.010899078 0.0090037387 0.0022688396 0.021424655 -2168.1435 0 Loop time of 1.80119 on 1 procs for 646 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 = -2168.08560439 -2168.14352556 -2168.14352556 Force two-norm initial, final = 14.561 0.000118493 Force max component initial, final = 13.3283 8.02778e-05 Final line search alpha, max atom move = 1 8.02778e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 60.50 Neigh | 0.48245 | 0.48245 | 0.48245 | 0.0 | 26.79 Comm | 0.078373 | 0.078373 | 0.078373 | 0.0 | 4.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.04 Other | | 0.1497 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 334 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300483 -2167.1256 -2167.1256 1343.0299 -822.39602 979.53546 3871.9502 -2167.1256 0 300500 -2167.1838 -2167.1838 -652.41764 -1331.7349 512.54196 -1138.06 -2167.1838 0 300600 -2167.193 -2167.193 -40.252793 160.91285 -174.56598 -107.10525 -2167.193 0 300700 -2167.1934 -2167.1934 4.8631848 28.378534 -10.829932 -2.9590473 -2167.1934 0 300800 -2167.1934 -2167.1934 0.31529254 -0.8105162 1.1154287 0.6409651 -2167.1934 0 300900 -2167.1935 -2167.1935 0.0025949446 0.19582729 -0.025416261 -0.16262619 -2167.1935 0 301000 -2167.1935 -2167.1935 -0.47836566 -1.0231528 0.77044464 -1.1823889 -2167.1935 0 301100 -2167.1935 -2167.1935 -0.0087580455 -0.041049061 0.060820363 -0.046045439 -2167.1935 0 301200 -2167.1935 -2167.1935 -0.0093734125 0.0096398056 -0.0040917082 -0.033668335 -2167.1935 0 301300 -2167.1935 -2167.1935 -0.00035003639 0.00034071886 -0.0018282375 0.0004374095 -2167.1935 0 301400 -2167.1935 -2167.1935 -5.4316898e-05 -0.00016613043 6.6736523e-05 -6.3556786e-05 -2167.1935 0 301500 -2167.1935 -2167.1935 -1.9175e-06 -6.2221828e-07 -3.3457875e-06 -1.7844943e-06 -2167.1935 0 301539 -2167.1935 -2167.1935 -1.9053376e-07 -1.3862838e-07 -2.3267439e-07 -2.0029851e-07 -2167.1935 0 Loop time of 2.45718 on 1 procs for 1056 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 = -2167.12563417 -2167.19345251 -2167.19345251 Force two-norm initial, final = 15.5569 2.83708e-09 Force max component initial, final = 14.5132 8.72327e-10 Final line search alpha, max atom move = 1 8.72327e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 68.72 Neigh | 0.47143 | 0.47143 | 0.47143 | 0.0 | 19.19 Comm | 0.0943 | 0.0943 | 0.0943 | 0.0 | 3.84 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.05 Other | | 0.2013 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 357 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301539 -2166.2252 -2166.2252 1297.2802 -717.46267 850.53549 3758.7678 -2166.2252 0 301600 -2166.2855 -2166.2855 -36.003241 -9.0544511 -70.457701 -28.49757 -2166.2855 0 301700 -2166.2875 -2166.2875 0.90603259 -4.0327481 3.5170803 3.2337656 -2166.2875 0 301800 -2166.2875 -2166.2875 -0.53910795 -1.716151 0.84794694 -0.74911978 -2166.2875 0 301900 -2166.2875 -2166.2875 0.23798228 2.0833186 -0.63881696 -0.73055478 -2166.2875 0 302000 -2166.2875 -2166.2875 0.017131054 0.045529831 -0.041951326 0.047814656 -2166.2875 0 302100 -2166.2875 -2166.2875 0.28945786 -0.068557606 0.55087783 0.38605337 -2166.2875 0 302200 -2166.2875 -2166.2875 -0.0010940547 -0.00086608905 -0.0013310117 -0.0010850633 -2166.2875 0 302300 -2166.2875 -2166.2875 -3.372499e-05 -0.00014389519 -0.00011335586 0.00015607608 -2166.2875 0 302400 -2166.2875 -2166.2875 -3.8168707e-08 -1.7592442e-08 -8.9333416e-08 -7.5802633e-09 -2166.2875 0 302438 -2166.2875 -2166.2875 6.9746424e-08 8.3661408e-08 7.5400826e-08 5.0177037e-08 -2166.2875 0 Loop time of 3.23197 on 1 procs for 899 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.22520839 -2166.28753094 -2166.28753094 Force two-norm initial, final = 14.9569 4.80765e-10 Force max component initial, final = 14.0933 3.13814e-10 Final line search alpha, max atom move = 1 3.13814e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2797 | 2.2797 | 2.2797 | 0.0 | 70.54 Neigh | 0.44102 | 0.44102 | 0.44102 | 0.0 | 13.65 Comm | 0.16522 | 0.16522 | 0.16522 | 0.0 | 5.11 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.04 Other | | 0.3447 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 278 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302438 -2165.4476 -2165.4476 1128.304 -590.3354 688.93468 3286.3128 -2165.4476 0 302500 -2165.4941 -2165.4941 36.56531 -39.323282 126.08525 22.933966 -2165.4941 0 302600 -2165.4954 -2165.4954 -1.4772776 47.286135 -32.27151 -19.446457 -2165.4954 0 302700 -2165.4954 -2165.4954 -0.29037527 -0.80972647 3.7737922 -3.8351916 -2165.4954 0 302800 -2165.4954 -2165.4954 0.06761499 0.14285774 -0.15635376 0.21634099 -2165.4954 0 302900 -2165.4954 -2165.4954 0.27116498 0.36448379 0.28459065 0.16442049 -2165.4954 0 303000 -2165.4954 -2165.4954 -0.18013923 -0.35438282 -0.40840365 0.22236879 -2165.4954 0 303100 -2165.4954 -2165.4954 0.057020349 0.10152425 0.1472904 -0.077753596 -2165.4954 0 303200 -2165.4954 -2165.4954 0.002804209 -0.018985042 -0.018500939 0.045898608 -2165.4954 0 303286 -2165.4954 -2165.4954 0.014139558 -0.023780469 0.036928855 0.029270288 -2165.4954 0 Loop time of 2.72328 on 1 procs for 848 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 = -2165.44759574 -2165.49543908 -2165.49543908 Force two-norm initial, final = 13.0129 0.000198946 Force max component initial, final = 12.3256 0.000138537 Final line search alpha, max atom move = 1 0.000138537 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9885 | 1.9885 | 1.9885 | 0.0 | 73.02 Neigh | 0.39384 | 0.39384 | 0.39384 | 0.0 | 14.46 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 4.21 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.04 Other | | 0.225 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 280 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303286 -2164.8242 -2164.8242 927.56045 -441.71278 543.56093 2680.8332 -2164.8242 0 303300 -2164.8495 -2164.8495 -61.277321 -10.699299 -77.464046 -95.668619 -2164.8495 0 303400 -2164.8555 -2164.8555 -4.1996867 -48.508031 36.650912 -0.74194142 -2164.8555 0 303500 -2164.8558 -2164.8558 0.77480473 4.8998945 -2.8342558 0.25877541 -2164.8558 0 303600 -2164.8558 -2164.8558 -0.75176629 -0.87750539 -1.0116873 -0.36610618 -2164.8558 0 303700 -2164.8558 -2164.8558 0.095481983 -0.10620554 0.50422107 -0.11156958 -2164.8558 0 303800 -2164.8558 -2164.8558 -0.92582761 -1.8887145 -1.2761277 0.38735942 -2164.8558 0 303900 -2164.8558 -2164.8558 0.12271042 0.17472309 0.14237514 0.051033018 -2164.8558 0 304000 -2164.8558 -2164.8558 0.0063152204 0.0087584057 0.0083598793 0.0018273762 -2164.8558 0 304100 -2164.8558 -2164.8558 0.00021094081 0.00047610951 -0.00026844299 0.00042515591 -2164.8558 0 304106 -2164.8558 -2164.8558 -0.0014181807 -0.0070283844 0.0026689132 0.00010492925 -2164.8558 0 Loop time of 3.52579 on 1 procs for 820 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 = -2164.82418614 -2164.855832 -2164.855832 Force two-norm initial, final = 10.575 2.82915e-05 Force max component initial, final = 10.0575 2.63752e-05 Final line search alpha, max atom move = 1 2.63752e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2759 | 2.2759 | 2.2759 | 0.0 | 64.55 Neigh | 0.79948 | 0.79948 | 0.79948 | 0.0 | 22.68 Comm | 0.074416 | 0.074416 | 0.074416 | 0.0 | 2.11 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.017179 | 0.017179 | 0.017179 | 0.0 | 0.49 Other | | 0.3585 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 364 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304106 -2164.3707 -2164.3707 683.48652 -323.13662 400.84294 1972.7532 -2164.3707 0 304200 -2164.3876 -2164.3876 -43.400774 -98.824332 -19.599539 -11.778453 -2164.3876 0 304300 -2164.3878 -2164.3878 -2.0426395 4.893887 -13.358428 2.3366224 -2164.3878 0 304400 -2164.3878 -2164.3878 2.6506621 5.706626 -0.3384389 2.5837991 -2164.3878 0 304500 -2164.3878 -2164.3878 0.15754361 -0.19743387 1.3331645 -0.66309983 -2164.3878 0 304600 -2164.3878 -2164.3878 0.080357467 0.10139827 0.077088973 0.062585159 -2164.3878 0 304632 -2164.3878 -2164.3878 -0.15944493 -0.14531411 -0.071471908 -0.26154876 -2164.3878 0 Loop time of 1.82929 on 1 procs for 526 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 = -2164.37068654 -2164.38781877 -2164.38781877 Force two-norm initial, final = 7.78006 0.00118576 Force max component initial, final = 7.40274 0.000981448 Final line search alpha, max atom move = 1 0.000981448 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 58.16 Neigh | 0.56004 | 0.56004 | 0.56004 | 0.0 | 30.62 Comm | 0.064304 | 0.064304 | 0.064304 | 0.0 | 3.52 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.03 Other | | 0.1403 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 276 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304632 -2164.0936 -2164.0936 409.44528 -196.24368 226.67646 1197.9031 -2164.0936 0 304700 -2164.0999 -2164.0999 18.379965 100.70191 -70.296358 24.734348 -2164.0999 0 304800 -2164.1001 -2164.1001 -6.0887935 -7.7256065 -3.2419186 -7.2988555 -2164.1001 0 304900 -2164.1001 -2164.1001 -2.8593693 -12.237027 -2.3653515 6.0242704 -2164.1001 0 305000 -2164.1001 -2164.1001 -4.9638923 -1.8710923 -8.3066862 -4.7138985 -2164.1001 0 305100 -2164.1001 -2164.1001 0.16147522 0.20266695 0.082350034 0.19940867 -2164.1001 0 305200 -2164.1001 -2164.1001 -0.09880148 0.29734513 -0.43733566 -0.15641392 -2164.1001 0 305300 -2164.1001 -2164.1001 -0.036824597 0.0833126 -0.1610268 -0.032759589 -2164.1001 0 305400 -2164.1001 -2164.1001 0.10439644 0.21106159 -0.022483657 0.12461138 -2164.1001 0 305500 -2164.1001 -2164.1001 0.038660578 0.029801207 0.083163612 0.0030169165 -2164.1001 0 305510 -2164.1001 -2164.1001 0.060609369 0.076669885 0.036108245 0.069049978 -2164.1001 0 Loop time of 2.67294 on 1 procs for 878 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.09363607 -2164.10011245 -2164.10011245 Force two-norm initial, final = 4.714 0.000472355 Force max component initial, final = 4.4959 0.000287789 Final line search alpha, max atom move = 1 0.000287789 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9143 | 1.9143 | 1.9143 | 0.0 | 71.62 Neigh | 0.36761 | 0.36761 | 0.36761 | 0.0 | 13.75 Comm | 0.12204 | 0.12204 | 0.12204 | 0.0 | 4.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.04 Other | | 0.2676 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 272 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305510 -2163.9948 -2163.9948 144.31803 -85.061489 82.317427 435.69815 -2163.9948 0 305600 -2163.9957 -2163.9957 0.57347466 2.1834672 1.1423024 -1.6053455 -2163.9957 0 305700 -2163.9957 -2163.9957 -0.16487723 -1.2257157 -0.61729648 1.3483805 -2163.9957 0 305800 -2163.9957 -2163.9957 -0.47757515 -0.33489137 -0.69033178 -0.40750231 -2163.9957 0 305900 -2163.9957 -2163.9957 -0.021087849 -0.028644183 -0.0084145068 -0.026204855 -2163.9957 0 306000 -2163.9957 -2163.9957 -0.0049037698 -0.0043389058 -0.0076088125 -0.002763591 -2163.9957 0 306044 -2163.9957 -2163.9957 -0.0053470496 -0.018737271 -0.0081109795 0.010807101 -2163.9957 0 Loop time of 1.88828 on 1 procs for 534 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 = -2163.99479526 -2163.99566903 -2163.99566903 Force two-norm initial, final = 1.72349 8.87381e-05 Force max component initial, final = 1.63541 7.03344e-05 Final line search alpha, max atom move = 1 7.03344e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 69.92 Neigh | 0.28083 | 0.28083 | 0.28083 | 0.0 | 14.87 Comm | 0.073442 | 0.073442 | 0.073442 | 0.0 | 3.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.2129 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 142 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306044 -2164.0738 -2164.0738 -120.93183 35.036837 -64.268703 -333.56364 -2164.0738 0 306100 -2164.0742 -2164.0742 -3.6110383 -5.270684 -8.441128 2.878697 -2164.0742 0 306200 -2164.0742 -2164.0742 0.47813127 1.4581127 1.3807852 -1.4045041 -2164.0742 0 306300 -2164.0742 -2164.0742 0.57860435 0.43889599 0.5965937 0.70032336 -2164.0742 0 306400 -2164.0742 -2164.0742 0.022086674 -0.096653712 -0.034963334 0.19787707 -2164.0742 0 306454 -2164.0742 -2164.0742 0.004618165 0.37996335 -0.11773473 -0.24837412 -2164.0742 0 Loop time of 1.49594 on 1 procs for 410 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 = -2164.07375727 -2164.07422978 -2164.07422978 Force two-norm initial, final = 1.3013 0.00177145 Force max component initial, final = 1.25209 0.00142621 Final line search alpha, max atom move = 1 0.00142621 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82673 | 0.82673 | 0.82673 | 0.0 | 55.26 Neigh | 0.51107 | 0.51107 | 0.51107 | 0.0 | 34.16 Comm | 0.062744 | 0.062744 | 0.062744 | 0.0 | 4.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.03 Other | | 0.09477 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 196 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306454 -2164.3311 -2164.3311 -341.31321 205.84061 -196.03934 -1033.7409 -2164.3311 0 306500 -2164.3359 -2164.3359 -16.867093 1.4508509 -9.0661784 -42.98595 -2164.3359 0 306600 -2164.3361 -2164.3361 -5.1182395 -3.2153241 -9.7740071 -2.3653872 -2164.3361 0 306700 -2164.3361 -2164.3361 0.26297119 0.83626317 0.13210557 -0.17945516 -2164.3361 0 306800 -2164.3361 -2164.3361 -0.37816305 -0.18705565 -0.35356105 -0.59387245 -2164.3361 0 306900 -2164.3361 -2164.3361 0.71027172 -0.32666379 0.68381631 1.7736626 -2164.3361 0 306928 -2164.3361 -2164.3361 0.1153397 0.33899678 0.17741125 -0.17038893 -2164.3361 0 Loop time of 1.44997 on 1 procs for 474 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 = -2164.33106196 -2164.3361322 -2164.3361322 Force two-norm initial, final = 4.0918 0.00161349 Force max component initial, final = 3.88022 0.0012723 Final line search alpha, max atom move = 1 0.0012723 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89065 | 0.89065 | 0.89065 | 0.0 | 61.43 Neigh | 0.34993 | 0.34993 | 0.34993 | 0.0 | 24.13 Comm | 0.073653 | 0.073653 | 0.073653 | 0.0 | 5.08 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.135 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 270 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306928 -2164.7652 -2164.7652 -564.04346 314.27955 -303.34547 -1703.0645 -2164.7652 0 307000 -2164.779 -2164.779 -141.05143 -271.64131 -97.5481 -53.964868 -2164.779 0 307100 -2164.7794 -2164.7794 -3.0467763 4.6477415 1.0668269 -14.854897 -2164.7794 0 307200 -2164.7794 -2164.7794 1.261524 0.2179487 2.5891116 0.97751185 -2164.7794 0 307300 -2164.7794 -2164.7794 3.1341214 6.7391079 0.47606773 2.1871886 -2164.7794 0 307400 -2164.7794 -2164.7794 2.0135605 3.5984827 5.0712364 -2.6290376 -2164.7794 0 307500 -2164.7794 -2164.7794 -0.50824563 -1.4306117 -0.2313823 0.13725711 -2164.7794 0 307600 -2164.7794 -2164.7794 -0.070089683 -0.043651033 -0.1198496 -0.046768413 -2164.7794 0 307700 -2164.7794 -2164.7794 -0.00015991777 0.005715628 -0.0023354087 -0.0038599726 -2164.7794 0 307800 -2164.7794 -2164.7794 -0.013582229 -0.016488029 -0.012914169 -0.011344489 -2164.7794 0 307900 -2164.7794 -2164.7794 -0.00038340745 0.0080471452 0.010751301 -0.019948668 -2164.7794 0 308000 -2164.7794 -2164.7794 -0.011556078 -0.12839483 0.013364936 0.080361664 -2164.7794 0 308100 -2164.7794 -2164.7794 6.2420486e-06 4.8618814e-05 4.8538608e-05 -7.8431276e-05 -2164.7794 0 308200 -2164.7794 -2164.7794 -9.7059427e-05 -0.00028731421 0.00013108288 -0.00013494695 -2164.7794 0 308300 -2164.7794 -2164.7794 -2.7434653e-06 -1.1780339e-05 -6.9293529e-07 4.2428788e-06 -2164.7794 0 308385 -2164.7794 -2164.7794 -1.1476307e-06 -1.2374889e-06 -1.6865068e-06 -5.1889621e-07 -2164.7794 0 Loop time of 3.51962 on 1 procs for 1457 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 = -2164.76524069 -2164.77943959 -2164.77943959 Force two-norm initial, final = 6.7134 8.14169e-09 Force max component initial, final = 6.39196 6.32893e-09 Final line search alpha, max atom move = 1 6.32893e-09 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5343 | 2.5343 | 2.5343 | 0.0 | 72.00 Neigh | 0.53711 | 0.53711 | 0.53711 | 0.0 | 15.26 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 3.23 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.04 Other | | 0.3328 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 402 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308385 -2165.3686 -2165.3686 -800.36874 400.23183 -464.51902 -2336.819 -2165.3686 0 308400 -2165.3911 -2165.3911 354.89092 220.59672 350.59974 493.4763 -2165.3911 0 308500 -2165.3956 -2165.3956 -61.996053 -84.496162 -57.587909 -43.904088 -2165.3956 0 308600 -2165.3959 -2165.3959 1.4121165 0.85918482 2.0706981 1.3064665 -2165.3959 0 308700 -2165.3959 -2165.3959 -0.77249172 -2.2046922 -1.6755958 1.5628129 -2165.3959 0 308800 -2165.3959 -2165.3959 0.12350416 -0.94454455 0.54649157 0.76856546 -2165.3959 0 308900 -2165.3959 -2165.3959 0.02116593 0.13689991 0.079692075 -0.15309419 -2165.3959 0 309000 -2165.3959 -2165.3959 -0.00056371643 -0.010929166 0.049476645 -0.040238629 -2165.3959 0 309100 -2165.3959 -2165.3959 -0.0052001456 0.0013877282 0.0091479882 -0.026136153 -2165.3959 0 309200 -2165.3959 -2165.3959 -0.0075478669 -0.011117176 -0.0062170801 -0.0053093445 -2165.3959 0 309300 -2165.3959 -2165.3959 -1.3296232e-05 -0.00014093183 -9.2697204e-05 0.00019374034 -2165.3959 0 309400 -2165.3959 -2165.3959 -8.0497902e-08 -1.7760921e-07 -9.3980649e-07 8.7592199e-07 -2165.3959 0 309411 -2165.3959 -2165.3959 8.8410549e-07 1.0683012e-06 8.5004619e-07 7.3396907e-07 -2165.3959 0 Loop time of 2.55552 on 1 procs for 1026 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 = -2165.36857228 -2165.39591859 -2165.39591859 Force two-norm initial, final = 9.22363 6.57587e-09 Force max component initial, final = 8.76922 4.00787e-09 Final line search alpha, max atom move = 1 4.00787e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8125 | 1.8125 | 1.8125 | 0.0 | 70.93 Neigh | 0.43953 | 0.43953 | 0.43953 | 0.0 | 17.20 Comm | 0.08004 | 0.08004 | 0.08004 | 0.0 | 3.13 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.222 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 295 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309411 -2166.126 -2166.126 -983.04198 501.13116 -595.71991 -2854.5372 -2166.126 0 309500 -2166.1667 -2166.1667 18.840734 123.52913 -122.00618 54.999254 -2166.1667 0 309600 -2166.1679 -2166.1679 8.7752247 -19.272094 -31.612262 77.21003 -2166.1679 0 309700 -2166.168 -2166.168 2.8664438 1.8336057 4.2927985 2.4729272 -2166.168 0 309800 -2166.168 -2166.168 -5.2610031 -0.98066009 -0.039435979 -14.762913 -2166.168 0 309900 -2166.168 -2166.168 -0.29421643 0.20861382 -0.54804057 -0.54322255 -2166.168 0 310000 -2166.168 -2166.168 0.19481573 0.080421829 0.46545479 0.038570564 -2166.168 0 310100 -2166.168 -2166.168 -0.025773758 0.027855132 -0.092046906 -0.0131295 -2166.168 0 310200 -2166.168 -2166.168 0.0015062105 0.016866382 -0.0092329713 -0.0031147791 -2166.168 0 310228 -2166.168 -2166.168 0.030324918 0.12903168 0.049903467 -0.08796039 -2166.168 0 Loop time of 2.34346 on 1 procs for 817 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 = -2166.12598883 -2166.16800764 -2166.16800764 Force two-norm initial, final = 11.2972 0.00062682 Force max component initial, final = 10.7097 0.000483936 Final line search alpha, max atom move = 1 0.000483936 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 64.19 Neigh | 0.59208 | 0.59208 | 0.59208 | 0.0 | 25.27 Comm | 0.078647 | 0.078647 | 0.078647 | 0.0 | 3.36 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.04 Other | | 0.1673 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 406 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310228 -2167.0072 -2167.0072 -1130.7557 605.01788 -729.21264 -3268.0723 -2167.0072 0 310300 -2167.0608 -2167.0608 7.8807373 -31.157446 56.312253 -1.512595 -2167.0608 0 310400 -2167.0627 -2167.0627 -1.9098949 -1.1920777 -2.6641567 -1.8734503 -2167.0627 0 310500 -2167.0627 -2167.0627 3.449985 9.3730607 1.2596451 -0.28275091 -2167.0627 0 310600 -2167.0628 -2167.0628 -0.13965346 -0.41348571 -0.19879579 0.19332112 -2167.0628 0 310700 -2167.0628 -2167.0628 -1.0618555 0.50053584 -1.9049157 -1.7811868 -2167.0628 0 310800 -2167.0628 -2167.0628 -0.28981243 -0.73161821 0.95730167 -1.0951208 -2167.0628 0 310900 -2167.0628 -2167.0628 -0.13848732 -0.0003393043 -0.11316005 -0.3019626 -2167.0628 0 310938 -2167.0628 -2167.0628 -0.10778923 -0.075094604 -0.12091581 -0.12735727 -2167.0628 0 Loop time of 2.41917 on 1 procs for 710 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 = -2167.00724656 -2167.06275581 -2167.06275581 Force two-norm initial, final = 12.9867 0.000725884 Force max component initial, final = 12.2578 0.00047771 Final line search alpha, max atom move = 1 0.00047771 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4555 | 1.4555 | 1.4555 | 0.0 | 60.17 Neigh | 0.69316 | 0.69316 | 0.69316 | 0.0 | 28.65 Comm | 0.074781 | 0.074781 | 0.074781 | 0.0 | 3.09 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.03 Other | | 0.1947 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 346 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310938 -2167.9538 -2167.9538 -1192.0152 716.5092 -839.33257 -3453.2223 -2167.9538 0 311000 -2168.0139 -2168.0139 28.681865 1.6977851 53.620717 30.727093 -2168.0139 0 311100 -2168.0161 -2168.0161 -33.643688 -62.305883 -31.620212 -7.0049682 -2168.0161 0 311200 -2168.0161 -2168.0161 -0.36991824 -0.57103214 -0.80978502 0.27106244 -2168.0161 0 311300 -2168.0161 -2168.0161 -0.80452198 -1.4538748 -1.1753025 0.21561145 -2168.0161 0 311400 -2168.0161 -2168.0161 -0.040786654 -0.053334042 0.017107858 -0.086133777 -2168.0161 0 311500 -2168.0161 -2168.0161 -0.0062232232 -0.0054777385 -0.01711028 0.0039183484 -2168.0161 0 311511 -2168.0161 -2168.0161 0.0018218486 -0.010274891 -0.028173094 0.043913531 -2168.0161 0 Loop time of 1.8656 on 1 procs for 573 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 = -2167.95382892 -2168.01611483 -2168.01611483 Force two-norm initial, final = 13.8286 0.000199588 Force max component initial, final = 12.9483 0.000164669 Final line search alpha, max atom move = 1 0.000164669 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 60.04 Neigh | 0.56831 | 0.56831 | 0.56831 | 0.0 | 30.46 Comm | 0.066381 | 0.066381 | 0.066381 | 0.0 | 3.56 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.04 Other | | 0.11 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 312 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311511 -2168.8614 -2168.8614 -1112.289 818.8393 -917.81502 -3237.8914 -2168.8614 0 311600 -2168.9164 -2168.9164 -188.93086 -3.1520344 -268.9929 -294.64764 -2168.9164 0 311700 -2168.9173 -2168.9173 -0.1245513 19.661307 -18.828879 -1.2060824 -2168.9173 0 311800 -2168.9173 -2168.9173 -0.42157659 -0.76910735 -0.53503311 0.039410689 -2168.9173 0 311900 -2168.9173 -2168.9173 -1.0069782 3.7189834 -0.87200265 -5.8679152 -2168.9173 0 312000 -2168.9173 -2168.9173 -0.16812824 0.0035735228 -0.17612122 -0.33183702 -2168.9173 0 312100 -2168.9173 -2168.9173 0.1741911 0.24110147 -0.20926125 0.49073308 -2168.9173 0 312200 -2168.9173 -2168.9173 0.16787781 0.06369846 0.40076362 0.039171356 -2168.9173 0 312300 -2168.9173 -2168.9173 0.0064991353 0.0070183992 0.0036651068 0.0088138999 -2168.9173 0 312400 -2168.9173 -2168.9173 0.00027917403 0.00017016017 0.00031564175 0.00035172016 -2168.9173 0 312500 -2168.9173 -2168.9173 2.2910159e-05 7.9727277e-05 2.0835709e-05 -3.1832508e-05 -2168.9173 0 312600 -2168.9173 -2168.9173 -1.2824318e-06 -1.9022104e-06 -7.7994235e-07 -1.1651428e-06 -2168.9173 0 312700 -2168.9173 -2168.9173 9.3084301e-09 -3.3484132e-09 9.4857888e-09 2.1787915e-08 -2168.9173 0 312754 -2168.9173 -2168.9173 -4.3276635e-08 3.7910251e-09 2.1873112e-08 -1.5549404e-07 -2168.9173 0 Loop time of 3.74588 on 1 procs for 1243 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 = -2168.86141542 -2168.91733677 -2168.91733677 Force two-norm initial, final = 13.204 5.97243e-10 Force max component initial, final = 12.1371 5.82905e-10 Final line search alpha, max atom move = 1 5.82905e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7314 | 2.7314 | 2.7314 | 0.0 | 72.92 Neigh | 0.55108 | 0.55108 | 0.55108 | 0.0 | 14.71 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 3.60 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.04 Other | | 0.3266 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 402 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312754 -2169.5723 -2169.5723 -856.93808 876.95969 -955.71445 -2492.0595 -2169.5723 0 312800 -2169.603 -2169.603 23.364545 -34.527398 52.455955 52.165076 -2169.603 0 312900 -2169.6054 -2169.6054 4.9356943 -11.622226 15.370741 11.058568 -2169.6054 0 313000 -2169.6056 -2169.6056 1.6209768 -1.9696595 7.8356746 -1.0030848 -2169.6056 0 313100 -2169.6056 -2169.6056 -1.3593312 0.44213616 -4.0532002 -0.4669296 -2169.6056 0 313200 -2169.6056 -2169.6056 -0.0013607105 -0.0092696807 0.020193069 -0.015005519 -2169.6056 0 313288 -2169.6056 -2169.6056 0.012339583 0.031430678 0.014157985 -0.0085699152 -2169.6056 0 Loop time of 1.42589 on 1 procs for 534 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 = -2169.57232691 -2169.60557589 -2169.60557589 Force two-norm initial, final = 10.692 0.000133376 Force max component initial, final = 9.33874 0.000117735 Final line search alpha, max atom move = 1 0.000117735 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84525 | 0.84525 | 0.84525 | 0.0 | 59.28 Neigh | 0.4305 | 0.4305 | 0.4305 | 0.0 | 30.19 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 4.29 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.08819 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 296 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313288 -2169.8835 -2169.8835 -349.70002 927.14169 -901.29803 -1074.9437 -2169.8835 0 313300 -2169.8889 -2169.8889 -388.80081 -383.46175 -239.69499 -543.24569 -2169.8889 0 313400 -2169.89 -2169.89 -28.353845 0.11018099 -73.925745 -11.245971 -2169.89 0 313500 -2169.8901 -2169.8901 3.7148423 1.4082807 10.014515 -0.27826923 -2169.8901 0 313600 -2169.8901 -2169.8901 2.4079924 2.5915276 3.38734 1.2451095 -2169.8901 0 313700 -2169.8901 -2169.8901 0.18234827 0.010358629 0.2336548 0.30303137 -2169.8901 0 313800 -2169.8901 -2169.8901 0.00066351893 -0.032578457 0.11228219 -0.077713179 -2169.8901 0 313900 -2169.8901 -2169.8901 -0.00042387541 0.0011791641 -0.0006818528 -0.0017689376 -2169.8901 0 313978 -2169.8901 -2169.8901 -0.0029832061 -0.0006222312 -0.0057603769 -0.0025670101 -2169.8901 0 Loop time of 1.47623 on 1 procs for 690 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 = -2169.88349895 -2169.89007349 -2169.89007349 Force two-norm initial, final = 6.35188 2.37696e-05 Force max component initial, final = 4.02739 2.15833e-05 Final line search alpha, max atom move = 1 2.15833e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91128 | 0.91128 | 0.91128 | 0.0 | 61.73 Neigh | 0.39134 | 0.39134 | 0.39134 | 0.0 | 26.51 Comm | 0.058387 | 0.058387 | 0.058387 | 0.0 | 3.96 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1142 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 298 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313978 -2169.6203 -2169.6203 366.87794 898.21127 -753.94994 956.37248 -2169.6203 0 314000 -2169.6245 -2169.6245 -62.274372 -69.847302 18.606033 -135.58185 -2169.6245 0 314100 -2169.6251 -2169.6251 4.8743247 5.3508562 26.010798 -16.73868 -2169.6251 0 314200 -2169.6252 -2169.6252 2.2564927 5.1340799 0.42928069 1.2061175 -2169.6252 0 314300 -2169.6252 -2169.6252 0.90114796 0.080114135 1.3861955 1.2371343 -2169.6252 0 314400 -2169.6252 -2169.6252 -0.3892902 -0.17631866 -0.39141472 -0.60013721 -2169.6252 0 314500 -2169.6252 -2169.6252 0.35513434 0.14284522 0.66144145 0.26111634 -2169.6252 0 314597 -2169.6252 -2169.6252 -0.14106042 -0.27666292 0.022223154 -0.16874149 -2169.6252 0 Loop time of 1.28584 on 1 procs for 619 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 = -2169.62031799 -2169.62515172 -2169.62515172 Force two-norm initial, final = 5.71479 0.00125984 Force max component initial, final = 3.58286 0.00103643 Final line search alpha, max atom move = 1 0.00103643 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.812 | 0.812 | 0.812 | 0.0 | 63.15 Neigh | 0.29643 | 0.29643 | 0.29643 | 0.0 | 23.05 Comm | 0.059381 | 0.059381 | 0.059381 | 0.0 | 4.62 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1172 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 248 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314597 -2168.7478 -2168.7478 1157.7445 771.47428 -534.17785 3235.937 -2168.7478 0 314600 -2168.7511 -2168.7511 668.11883 331.68205 434.33386 1238.3406 -2168.7511 0 314700 -2168.7963 -2168.7963 -12.836087 -19.465476 -8.2151686 -10.827615 -2168.7963 0 314800 -2168.7966 -2168.7966 10.592474 24.261787 -5.2565645 12.7722 -2168.7966 0 314900 -2168.7966 -2168.7966 0.05938451 -0.91699145 0.0088988067 1.0862462 -2168.7966 0 315000 -2168.7966 -2168.7966 -0.38102844 -0.6777952 0.83410724 -1.2993974 -2168.7966 0 315100 -2168.7966 -2168.7966 0.53050172 0.30713213 -0.20217947 1.4865525 -2168.7966 0 315200 -2168.7966 -2168.7966 0.0051825389 -0.34981377 0.34131972 0.024041666 -2168.7966 0 315300 -2168.7966 -2168.7966 0.1007114 0.42106137 -0.094983645 -0.023943533 -2168.7966 0 315400 -2168.7966 -2168.7966 0.1097015 0.11697271 0.10674065 0.10539116 -2168.7966 0 315500 -2168.7966 -2168.7966 0.20776148 0.30273263 0.55264553 -0.23209372 -2168.7966 0 315568 -2168.7966 -2168.7966 -0.0037150003 -0.0017142796 -0.0042671233 -0.0051635979 -2168.7966 0 Loop time of 2.38102 on 1 procs for 971 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 = -2168.74776513 -2168.79659593 -2168.79659593 Force two-norm initial, final = 12.8567 3.19218e-05 Force max component initial, final = 12.1238 1.93448e-05 Final line search alpha, max atom move = 1 1.93448e-05 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 61.69 Neigh | 0.62447 | 0.62447 | 0.62447 | 0.0 | 26.23 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 4.73 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.04 Other | | 0.1736 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 316 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315568 -2167.4176 -2167.4176 1822.3551 570.17411 -312.37948 5209.2706 -2167.4176 0 315600 -2167.5242 -2167.5242 35.500951 30.295853 235.54675 -159.33975 -2167.5242 0 315700 -2167.5364 -2167.5364 -17.179089 -11.928018 -19.188048 -20.421201 -2167.5364 0 315800 -2167.5366 -2167.5366 -1.5460436 -1.9826384 -1.5956076 -1.0598849 -2167.5366 0 315900 -2167.5366 -2167.5366 -1.5265779 -3.2241954 -4.3483536 2.9928155 -2167.5366 0 316000 -2167.5367 -2167.5367 0.57393141 0.22670375 0.2102893 1.2848012 -2167.5367 0 316100 -2167.5367 -2167.5367 -0.15280849 0.12047668 -0.28631475 -0.2925874 -2167.5367 0 316112 -2167.5367 -2167.5367 -0.042695983 0.049817338 -0.28334745 0.10544217 -2167.5367 0 Loop time of 1.81173 on 1 procs for 544 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.41758835 -2167.53665675 -2167.53665675 Force two-norm initial, final = 20.0547 0.00122521 Force max component initial, final = 19.5221 0.00106232 Final line search alpha, max atom move = 1 0.00106232 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 56.25 Neigh | 0.60153 | 0.60153 | 0.60153 | 0.0 | 33.20 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 3.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1185 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 392 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316112 -2165.869 -2165.869 2206.0543 288.91629 -120.23995 6449.4866 -2165.869 0 316200 -2166.0416 -2166.0416 37.36742 66.354813 138.71568 -92.968236 -2166.0416 0 316300 -2166.0433 -2166.0433 -0.064566057 27.731062 -29.792567 1.8678069 -2166.0433 0 316400 -2166.0434 -2166.0434 -4.2845271 -3.5769816 -1.6087149 -7.6678848 -2166.0434 0 316500 -2166.0435 -2166.0435 1.8214014 2.626587 2.5081016 0.32951572 -2166.0435 0 316600 -2166.0435 -2166.0435 -2.1392977 -2.1281387 -2.6454932 -1.6442612 -2166.0435 0 316700 -2166.0435 -2166.0435 -0.072625465 0.47509246 -0.63311713 -0.059851725 -2166.0435 0 316753 -2166.0435 -2166.0435 -0.01428701 -0.025845628 0.02539902 -0.042414421 -2166.0435 0 Loop time of 2.63761 on 1 procs for 641 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.86898055 -2166.04346405 -2166.04346405 Force two-norm initial, final = 24.673 0.000294743 Force max component initial, final = 24.1797 0.000159002 Final line search alpha, max atom move = 1 0.000159002 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 51.71 Neigh | 0.8762 | 0.8762 | 0.8762 | 0.0 | 33.22 Comm | 0.18854 | 0.18854 | 0.18854 | 0.0 | 7.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.03 Other | | 0.208 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 472 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316753 -2164.3005 -2164.3005 2333.6412 43.719414 23.255598 6933.9487 -2164.3005 0 316800 -2164.4872 -2164.4872 74.9003 256.73631 490.58752 -522.62293 -2164.4872 0 316900 -2164.4954 -2164.4954 30.234468 23.214486 22.045454 45.443464 -2164.4954 0 317000 -2164.4956 -2164.4956 -2.4185471 4.8828942 -1.4844219 -10.654114 -2164.4956 0 317100 -2164.4957 -2164.4957 1.302062 4.1117629 -1.9077336 1.7021566 -2164.4957 0 317200 -2164.4957 -2164.4957 1.5270602 2.604585 2.5308693 -0.55427379 -2164.4957 0 317300 -2164.4957 -2164.4957 0.059835803 0.40720493 -0.49194183 0.2642443 -2164.4957 0 317400 -2164.4957 -2164.4957 0.014200467 -0.065507163 -0.0142319 0.12234046 -2164.4957 0 317404 -2164.4957 -2164.4957 0.020791158 0.037107213 -0.016933725 0.042199986 -2164.4957 0 Loop time of 1.84848 on 1 procs for 651 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 = -2164.30045995 -2164.49567506 -2164.49567506 Force two-norm initial, final = 26.4958 0.000263311 Force max component initial, final = 26.009 0.000158279 Final line search alpha, max atom move = 1 0.000158279 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 54.60 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 31.42 Comm | 0.08982 | 0.08982 | 0.08982 | 0.0 | 4.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.04 Other | | 0.1677 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 394 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317404 -2162.8289 -2162.8289 2253.4492 -135.10753 74.167552 6821.2876 -2162.8289 0 317500 -2163.0085 -2163.0085 -548.75987 174.82245 -786.29307 -1034.809 -2163.0085 0 317600 -2163.0136 -2163.0136 -25.748769 73.709066 -108.13986 -42.815519 -2163.0136 0 317700 -2163.0142 -2163.0142 -16.378203 25.867131 -37.461277 -37.540463 -2163.0142 0 317800 -2163.0142 -2163.0142 -0.10292057 0.83118274 -1.1510971 0.011152612 -2163.0142 0 317900 -2163.0142 -2163.0142 -0.24562102 -0.6230825 -2.5946588 2.4808783 -2163.0142 0 318000 -2163.0142 -2163.0142 -0.020928226 0.2944286 -0.31301659 -0.044196683 -2163.0142 0 318100 -2163.0142 -2163.0142 0.031052035 0.038948837 0.024829729 0.029377539 -2163.0142 0 318200 -2163.0142 -2163.0142 -0.0020102237 0.009179644 -0.046183727 0.030973412 -2163.0142 0 318300 -2163.0142 -2163.0142 -0.05897521 -0.093915138 0.037780559 -0.12079105 -2163.0142 0 318400 -2163.0142 -2163.0142 -0.0059681811 0.0047187237 -0.029483208 0.0068599408 -2163.0142 0 318500 -2163.0142 -2163.0142 0.0010324203 -0.0034181777 0.0042253033 0.0022901352 -2163.0142 0 318600 -2163.0142 -2163.0142 2.1227295e-05 -4.7466336e-05 0.00010351671 7.631513e-06 -2163.0142 0 318700 -2163.0142 -2163.0142 3.9197375e-07 2.9960589e-07 3.6483685e-07 5.114785e-07 -2163.0142 0 318728 -2163.0142 -2163.0142 5.2501399e-08 3.7752601e-07 -5.7362798e-08 -1.6265902e-07 -2163.0142 0 Loop time of 2.88969 on 1 procs for 1324 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 = -2162.82885406 -2163.01424445 -2163.01424445 Force two-norm initial, final = 26.0708 1.63817e-09 Force max component initial, final = 25.6003 1.41778e-09 Final line search alpha, max atom move = 1 1.41778e-09 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8844 | 1.8844 | 1.8844 | 0.0 | 65.21 Neigh | 0.61834 | 0.61834 | 0.61834 | 0.0 | 21.40 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 3.93 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.05 Other | | 0.2714 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 518 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318728 -2161.5086 -2161.5086 2060.3108 -254.13707 104.95817 6330.1114 -2161.5086 0 318800 -2161.665 -2161.665 -309.8508 -422.71385 -397.71785 -109.1207 -2161.665 0 318900 -2161.6681 -2161.6681 0.63104092 -2.2660885 7.8318363 -3.672625 -2161.6681 0 319000 -2161.6681 -2161.6681 16.337174 19.214974 37.588974 -7.7924265 -2161.6681 0 319100 -2161.6681 -2161.6681 -0.17724614 -0.14324106 -0.16781578 -0.22068159 -2161.6681 0 319200 -2161.6681 -2161.6681 0.11741166 0.087101723 -0.09385525 0.35898852 -2161.6681 0 319300 -2161.6681 -2161.6681 0.081904972 0.077382739 0.24804649 -0.079714317 -2161.6681 0 319395 -2161.6681 -2161.6681 -0.22388033 -0.27636607 -0.097813393 -0.29746151 -2161.6681 0 Loop time of 1.85406 on 1 procs for 667 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 = -2161.5086103 -2161.66811038 -2161.66811038 Force two-norm initial, final = 24.2101 0.00169062 Force max component initial, final = 23.7699 0.00111695 Final line search alpha, max atom move = 1 0.00111695 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 65.93 Neigh | 0.42259 | 0.42259 | 0.42259 | 0.0 | 22.79 Comm | 0.065131 | 0.065131 | 0.065131 | 0.0 | 3.51 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.143 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 339 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319395 -2160.3659 -2160.3659 1833.254 -273.76987 126.58779 5646.944 -2160.3659 0 319400 -2160.4313 -2160.4313 -6696.4814 -8312.4089 -8464.1019 -3312.9334 -2160.4313 0 319500 -2160.4906 -2160.4906 -8.8371678 3.9940803 -26.046502 -4.4590815 -2160.4906 0 319600 -2160.4914 -2160.4914 -5.2035737 4.7544105 -23.832929 3.4677969 -2160.4914 0 319700 -2160.4915 -2160.4915 -8.2083302 -15.360577 -5.1281532 -4.1362605 -2160.4915 0 319800 -2160.4915 -2160.4915 -0.82983344 -0.48100556 -1.6028316 -0.40566318 -2160.4915 0 319900 -2160.4915 -2160.4915 -0.3494581 -1.7221989 0.57299018 0.10083437 -2160.4915 0 320000 -2160.4915 -2160.4915 0.382422 0.68574762 0.34229814 0.11922026 -2160.4915 0 320100 -2160.4915 -2160.4915 -4.6441086 -6.7889565 -10.894018 3.7506484 -2160.4915 0 320200 -2160.4915 -2160.4915 -0.38109145 -0.50065643 -0.38669618 -0.25592174 -2160.4915 0 320300 -2160.4915 -2160.4915 -0.016124256 -0.025912547 0.0029849762 -0.025445198 -2160.4915 0 320377 -2160.4915 -2160.4915 0.025549455 0.098226512 -0.0040133546 -0.017564791 -2160.4915 0 Loop time of 1.97573 on 1 procs for 982 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 = -2160.36588632 -2160.49146268 -2160.49146268 Force two-norm initial, final = 21.6062 0.000390064 Force max component initial, final = 21.2158 0.000369242 Final line search alpha, max atom move = 1 0.000369242 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 65.60 Neigh | 0.42832 | 0.42832 | 0.42832 | 0.0 | 21.68 Comm | 0.08655 | 0.08655 | 0.08655 | 0.0 | 4.38 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.1635 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 380 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320377 -2159.4014 -2159.4014 1530.3538 -343.29705 120.37168 4813.9868 -2159.4014 0 320400 -2159.4809 -2159.4809 214.46846 326.443 234.76436 82.198023 -2159.4809 0 320500 -2159.4919 -2159.4919 -81.174726 140.8127 -269.90772 -114.42915 -2159.4919 0 320600 -2159.4936 -2159.4936 -15.481563 -32.750938 -37.448372 23.75462 -2159.4936 0 320700 -2159.4938 -2159.4938 -8.1331439 0.8228899 -11.538638 -13.683684 -2159.4938 0 320800 -2159.4938 -2159.4938 0.3425948 -0.26088974 1.2371327 0.051541491 -2159.4938 0 320900 -2159.4938 -2159.4938 -0.64681017 -0.66526334 -0.58424745 -0.69091973 -2159.4938 0 320911 -2159.4938 -2159.4938 0.041289811 0.050075449 0.027408127 0.046385855 -2159.4938 0 Loop time of 2.03853 on 1 procs for 534 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 = -2159.40137301 -2159.49380222 -2159.49380222 Force two-norm initial, final = 18.449 0.000399364 Force max component initial, final = 18.095 0.000188314 Final line search alpha, max atom move = 1 0.000188314 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 51.49 Neigh | 0.71221 | 0.71221 | 0.71221 | 0.0 | 34.94 Comm | 0.09577 | 0.09577 | 0.09577 | 0.0 | 4.70 Output | 0.010427 | 0.010427 | 0.010427 | 0.0 | 0.51 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.1697 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 438 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320911 -2158.6095 -2158.6095 1240.5397 -333.16109 86.538533 3968.2417 -2158.6095 0 321000 -2158.6725 -2158.6725 -2.817814 -179.38114 307.78198 -136.85428 -2158.6725 0 321100 -2158.6734 -2158.6734 1.4967652 1.3487407 11.55505 -8.4134953 -2158.6734 0 321200 -2158.6734 -2158.6734 -0.018451776 -2.6031989 1.4402511 1.1075924 -2158.6734 0 321300 -2158.6734 -2158.6734 -1.6005603 -1.8467386 -2.9224293 -0.032513022 -2158.6734 0 321400 -2158.6734 -2158.6734 -0.37838037 -0.32526724 -1.1772085 0.3673346 -2158.6734 0 321500 -2158.6734 -2158.6734 -0.00067684021 -0.00089404925 -0.0014948718 0.00035840046 -2158.6734 0 321600 -2158.6734 -2158.6734 -0.00074797237 -0.0002566382 -0.00057604205 -0.0014112369 -2158.6734 0 321615 -2158.6734 -2158.6734 3.0314742e-06 0.00031517768 -0.00027565146 -3.0431796e-05 -2158.6734 0 Loop time of 1.45892 on 1 procs for 704 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 = -2158.60953064 -2158.67336714 -2158.67336714 Force two-norm initial, final = 15.2237 1.61998e-06 Force max component initial, final = 14.9222 1.18566e-06 Final line search alpha, max atom move = 1 1.18566e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88044 | 0.88044 | 0.88044 | 0.0 | 60.35 Neigh | 0.3723 | 0.3723 | 0.3723 | 0.0 | 25.52 Comm | 0.072389 | 0.072389 | 0.072389 | 0.0 | 4.96 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1328 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 282 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321615 -2157.9852 -2157.9852 976.06691 -287.6288 78.714519 3137.115 -2157.9852 0 321700 -2158.0249 -2158.0249 -6.0187318 -2.7754763 -1.8236551 -13.457064 -2158.0249 0 321800 -2158.0256 -2158.0256 -2.0700991 -3.5066773 -1.8145285 -0.88909134 -2158.0256 0 321900 -2158.0256 -2158.0256 0.6175828 1.0554504 0.16636021 0.63093778 -2158.0256 0 322000 -2158.0256 -2158.0256 -0.53536538 -2.1727023 3.0228665 -2.4562603 -2158.0256 0 322100 -2158.0256 -2158.0256 -0.30968539 -0.29725552 -0.60306762 -0.028733017 -2158.0256 0 322200 -2158.0256 -2158.0256 -0.015491007 -0.020638039 -0.011868249 -0.013966732 -2158.0256 0 322229 -2158.0256 -2158.0256 -0.016238928 0.0028502117 -0.017042951 -0.034524046 -2158.0256 0 Loop time of 1.38984 on 1 procs for 614 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 = -2157.98522417 -2158.02561495 -2158.02561495 Force two-norm initial, final = 12.0455 0.000151689 Force max component initial, final = 11.801 0.00012987 Final line search alpha, max atom move = 1 0.00012987 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85478 | 0.85478 | 0.85478 | 0.0 | 61.50 Neigh | 0.34713 | 0.34713 | 0.34713 | 0.0 | 24.98 Comm | 0.064682 | 0.064682 | 0.064682 | 0.0 | 4.65 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.007621 | 0.007621 | 0.007621 | 0.0 | 0.55 Other | | 0.1155 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 326 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322229 -2157.5215 -2157.5215 731.70643 -216.57514 70.152981 2341.5414 -2157.5215 0 322300 -2157.5434 -2157.5434 -27.714219 41.836337 -52.573305 -72.40569 -2157.5434 0 322400 -2157.5442 -2157.5442 8.0603394 -0.11649972 19.38891 4.9086085 -2157.5442 0 322500 -2157.5442 -2157.5442 0.23730824 -1.1944774 0.20097912 1.7054231 -2157.5442 0 322600 -2157.5442 -2157.5442 0.62551281 0.93997008 2.076418 -1.1398496 -2157.5442 0 322700 -2157.5442 -2157.5442 -0.061871991 0.37899083 -0.25507772 -0.30952908 -2157.5442 0 322800 -2157.5442 -2157.5442 -0.10005222 -0.12948443 0.41006699 -0.58073921 -2157.5442 0 322900 -2157.5442 -2157.5442 0.25696978 0.36063293 0.40568991 0.0045865047 -2157.5442 0 323000 -2157.5442 -2157.5442 -0.0045727083 -0.019680696 0.0040948124 0.0018677588 -2157.5442 0 323100 -2157.5442 -2157.5442 0.025089343 0.029678716 0.000727539 0.044861773 -2157.5442 0 323200 -2157.5442 -2157.5442 -0.011202588 -0.0067092195 -0.0043575216 -0.022541024 -2157.5442 0 323300 -2157.5442 -2157.5442 -0.00031322004 -0.0034187094 -0.0027707953 0.0052498446 -2157.5442 0 323388 -2157.5442 -2157.5442 2.3358493e-07 3.2608668e-07 3.2013653e-07 5.4531566e-08 -2157.5442 0 Loop time of 2.34409 on 1 procs for 1159 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 = -2157.52149533 -2157.54418298 -2157.54418298 Force two-norm initial, final = 8.99216 2.49547e-09 Force max component initial, final = 8.81075 1.22729e-09 Final line search alpha, max atom move = 1 1.22729e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 68.41 Neigh | 0.42198 | 0.42198 | 0.42198 | 0.0 | 18.00 Comm | 0.086512 | 0.086512 | 0.086512 | 0.0 | 3.69 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.06 Other | | 0.2303 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 358 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323388 -2157.2126 -2157.2126 479.78398 -159.56461 41.129131 1557.7874 -2157.2126 0 323400 -2157.2206 -2157.2206 -111.95895 -154.38121 -143.4352 -38.060446 -2157.2206 0 323500 -2157.2227 -2157.2227 -29.307347 -25.550958 -17.126846 -45.244238 -2157.2227 0 323600 -2157.2228 -2157.2228 -2.0686283 -1.1429737 -6.9211648 1.8582536 -2157.2228 0 323700 -2157.2228 -2157.2228 -0.5655609 0.048735334 3.6657928 -5.4112108 -2157.2228 0 323800 -2157.2228 -2157.2228 -0.093316498 0.18602828 -0.027328491 -0.43864929 -2157.2228 0 323900 -2157.2228 -2157.2228 0.023185291 0.02313123 -0.070992117 0.11741676 -2157.2228 0 324000 -2157.2228 -2157.2228 0.0082821728 0.045764317 0.010892283 -0.031810082 -2157.2228 0 324004 -2157.2228 -2157.2228 -0.039906713 -0.033073662 -0.037594644 -0.049051834 -2157.2228 0 Loop time of 1.2854 on 1 procs for 616 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 = -2157.21259625 -2157.22276588 -2157.22276588 Force two-norm initial, final = 5.98726 0.000306568 Force max component initial, final = 5.86291 0.000184612 Final line search alpha, max atom move = 1 0.000184612 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8071 | 0.8071 | 0.8071 | 0.0 | 62.79 Neigh | 0.3126 | 0.3126 | 0.3126 | 0.0 | 24.32 Comm | 0.064144 | 0.064144 | 0.064144 | 0.0 | 4.99 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.1007 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 304 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324004 -2157.0542 -2157.0542 256.45809 -50.92034 17.269024 803.0256 -2157.0542 0 324100 -2157.0569 -2157.0569 3.5443248 3.7560543 3.8208491 3.056071 -2157.0569 0 324200 -2157.057 -2157.057 10.258515 6.3890303 17.088108 7.2984064 -2157.057 0 324300 -2157.057 -2157.057 -1.8587635 -0.36652655 -3.6574058 -1.552358 -2157.057 0 324400 -2157.057 -2157.057 0.031995931 0.20112973 -0.1816832 0.076541262 -2157.057 0 324500 -2157.057 -2157.057 -0.41804822 -0.29168903 -0.32493556 -0.63752008 -2157.057 0 324600 -2157.057 -2157.057 -0.0029153363 -0.0036407666 -0.002585447 -0.0025197953 -2157.057 0 324700 -2157.057 -2157.057 -1.7671195e-06 -9.1419457e-05 7.1669986e-05 1.4448112e-05 -2157.057 0 324794 -2157.057 -2157.057 9.7572238e-09 1.5031881e-07 -2.2684187e-08 -9.8362948e-08 -2157.057 0 Loop time of 1.47638 on 1 procs for 790 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 = -2157.05423728 -2157.05696266 -2157.05696266 Force two-norm initial, final = 3.07599 1.03766e-09 Force max component initial, final = 3.02272 5.6587e-10 Final line search alpha, max atom move = 1 5.6587e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 68.68 Neigh | 0.26378 | 0.26378 | 0.26378 | 0.0 | 17.87 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 3.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.06 Other | | 0.139 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 256 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324794 -2157.0461 -2157.0461 26.423372 10.557536 6.3978535 62.314727 -2157.0461 0 324800 -2157.0461 -2157.0461 8.9972604 -8.0023882 -7.9207346 42.914904 -2157.0461 0 324900 -2157.0461 -2157.0461 -0.37115462 -0.96309488 -0.043082203 -0.10728677 -2157.0461 0 325000 -2157.0461 -2157.0461 -0.011689021 -0.02573097 0.014831446 -0.024167538 -2157.0461 0 325100 -2157.0461 -2157.0461 -0.080248393 -0.19973452 0.058029964 -0.099040623 -2157.0461 0 325182 -2157.0461 -2157.0461 -0.0047771995 -0.0052453724 -0.001776682 -0.007309544 -2157.0461 0 Loop time of 0.860043 on 1 procs for 388 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 = -2157.04608519 -2157.04610088 -2157.04610088 Force two-norm initial, final = 0.242305 6.10425e-05 Force max component initial, final = 0.234581 2.75165e-05 Final line search alpha, max atom move = 1 2.75165e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60079 | 0.60079 | 0.60079 | 0.0 | 69.86 Neigh | 0.13116 | 0.13116 | 0.13116 | 0.0 | 15.25 Comm | 0.052711 | 0.052711 | 0.052711 | 0.0 | 6.13 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.07484 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325182 -2157.1866 -2157.1866 -206.07593 56.918385 -11.852958 -663.29321 -2157.1866 0 325200 -2157.1882 -2157.1882 -13.778094 -9.5117523 -17.459667 -14.362862 -2157.1882 0 325300 -2157.1886 -2157.1886 0.19315561 3.3819001 2.4921603 -5.2945935 -2157.1886 0 325400 -2157.1886 -2157.1886 -0.98192243 -1.3155854 -0.76789968 -0.86228219 -2157.1886 0 325500 -2157.1886 -2157.1886 -0.40948421 -0.58858791 -0.092137584 -0.54772714 -2157.1886 0 325600 -2157.1886 -2157.1886 0.045860077 0.19537419 -0.060722875 0.0029289121 -2157.1886 0 325660 -2157.1886 -2157.1886 -0.00032535981 0.04841909 0.017560956 -0.066956126 -2157.1886 0 Loop time of 1.00676 on 1 procs for 478 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 = -2157.18662357 -2157.18856257 -2157.18856257 Force two-norm initial, final = 2.54508 0.000450147 Force max component initial, final = 2.49696 0.000252055 Final line search alpha, max atom move = 1 0.000252055 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66699 | 0.66699 | 0.66699 | 0.0 | 66.25 Neigh | 0.21206 | 0.21206 | 0.21206 | 0.0 | 21.06 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.82 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.08857 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325660 -2157.4776 -2157.4776 -401.57184 151.4739 -5.1381255 -1351.0513 -2157.4776 0 325700 -2157.4849 -2157.4849 22.863865 -177.43817 85.024908 161.00485 -2157.4849 0 325800 -2157.4858 -2157.4858 -4.9419356 -6.9838435 -1.6408119 -6.2011515 -2157.4858 0 325900 -2157.4859 -2157.4859 5.1396978 -7.9797809 19.732296 3.6665781 -2157.4859 0 326000 -2157.4859 -2157.4859 0.16443538 -1.0803293 0.82982347 0.74381193 -2157.4859 0 326100 -2157.4859 -2157.4859 -0.5652125 -1.2201809 -0.38690343 -0.088553149 -2157.4859 0 326200 -2157.4859 -2157.4859 0.0068294237 -0.17811447 0.17355047 0.025052267 -2157.4859 0 326300 -2157.4859 -2157.4859 0.026194437 0.16416736 -0.016571445 -0.069012608 -2157.4859 0 326400 -2157.4859 -2157.4859 0.0041596969 -0.032957727 0.0085241919 0.036912626 -2157.4859 0 326500 -2157.4859 -2157.4859 -0.055535547 0.01229009 -0.048905226 -0.12999151 -2157.4859 0 326600 -2157.4859 -2157.4859 0.019451289 0.025688738 0.018138708 0.014526421 -2157.4859 0 326700 -2157.4859 -2157.4859 -0.034640052 -0.041429064 -0.045975221 -0.016515872 -2157.4859 0 326785 -2157.4859 -2157.4859 0.00028410032 0.0013141186 -0.00034756968 -0.00011424798 -2157.4859 0 Loop time of 3.02175 on 1 procs for 1125 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 = -2157.47759653 -2157.48588819 -2157.48588819 Force two-norm initial, final = 5.19746 7.55025e-06 Force max component initial, final = 5.08568 4.94595e-06 Final line search alpha, max atom move = 1 4.94595e-06 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 65.28 Neigh | 0.6162 | 0.6162 | 0.6162 | 0.0 | 20.39 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 4.49 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.04 Other | | 0.2957 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 384 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326785 -2157.9231 -2157.9231 -650.5926 166.94762 -64.900038 -2053.8254 -2157.9231 0 326800 -2157.939 -2157.939 164.17308 126.9939 571.03514 -205.50979 -2157.939 0 326900 -2157.9422 -2157.9422 47.745525 106.88726 -7.697372 44.046691 -2157.9422 0 327000 -2157.9425 -2157.9425 -0.39142531 -0.41902463 0.4931281 -1.2483794 -2157.9425 0 327100 -2157.9425 -2157.9425 0.34417383 1.6841834 -1.9827959 1.331134 -2157.9425 0 327200 -2157.9425 -2157.9425 -0.30497263 -1.4084869 1.8515241 -1.3579551 -2157.9425 0 327300 -2157.9425 -2157.9425 0.0061261378 -0.024776801 0.0481554 -0.0050001854 -2157.9425 0 327400 -2157.9425 -2157.9425 -0.0058265804 -0.024453272 -0.032876105 0.039849636 -2157.9425 0 327500 -2157.9425 -2157.9425 -0.00083180858 0.0079921675 -0.011777028 0.0012894352 -2157.9425 0 327600 -2157.9425 -2157.9425 -3.6009161e-05 -5.7609631e-05 -9.1496194e-05 4.1078343e-05 -2157.9425 0 327700 -2157.9425 -2157.9425 -1.4708403e-07 -1.1976916e-09 2.3891144e-07 -6.7896584e-07 -2157.9425 0 327721 -2157.9425 -2157.9425 4.5573146e-07 9.5337796e-07 -1.3455141e-07 5.4836784e-07 -2157.9425 0 Loop time of 1.69584 on 1 procs for 936 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 = -2157.92313264 -2157.94250793 -2157.94250793 Force two-norm initial, final = 7.88026 4.35149e-09 Force max component initial, final = 7.73008 3.58747e-09 Final line search alpha, max atom move = 1 3.58747e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 68.79 Neigh | 0.31087 | 0.31087 | 0.31087 | 0.0 | 18.33 Comm | 0.06591 | 0.06591 | 0.06591 | 0.0 | 3.89 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.1512 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 296 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327721 -2158.5288 -2158.5288 -856.12446 226.45378 -69.713832 -2725.1133 -2158.5288 0 327800 -2158.5626 -2158.5626 5.6252227 31.902847 43.14245 -58.169629 -2158.5626 0 327900 -2158.5636 -2158.5636 9.3298154 -6.349723 20.462633 13.876536 -2158.5636 0 328000 -2158.5636 -2158.5636 0.22069077 0.4916878 0.27360035 -0.10321583 -2158.5636 0 328100 -2158.5636 -2158.5636 -0.26788493 -0.35094444 -0.14260639 -0.31010397 -2158.5636 0 328200 -2158.5636 -2158.5636 -0.4073775 -0.13273992 -0.43424597 -0.6551466 -2158.5636 0 328300 -2158.5636 -2158.5636 0.38539753 0.24720979 0.70832873 0.20065408 -2158.5636 0 328400 -2158.5636 -2158.5636 -0.11076648 -0.028359329 -0.4063851 0.102445 -2158.5636 0 328500 -2158.5636 -2158.5636 -0.0085436149 0.052793531 -0.032225658 -0.046198718 -2158.5636 0 328600 -2158.5636 -2158.5636 0.0022485407 0.011862334 -0.0026611551 -0.0024555572 -2158.5636 0 328700 -2158.5636 -2158.5636 -0.016874224 -0.017500783 -0.020033981 -0.013087909 -2158.5636 0 328800 -2158.5636 -2158.5636 0.021465678 0.047509367 0.042228202 -0.025340536 -2158.5636 0 328900 -2158.5636 -2158.5636 -0.0003065177 -0.00043127272 -0.00014794194 -0.00034033845 -2158.5636 0 328998 -2158.5636 -2158.5636 -7.062294e-06 -2.1309685e-05 -2.9240041e-05 2.9362844e-05 -2158.5636 0 Loop time of 2.39824 on 1 procs for 1277 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 = -2158.52878361 -2158.56361676 -2158.56361676 Force two-norm initial, final = 10.4552 1.76809e-07 Force max component initial, final = 10.2545 1.10491e-07 Final line search alpha, max atom move = 1 1.10491e-07 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7948 | 1.7948 | 1.7948 | 0.0 | 74.84 Neigh | 0.27502 | 0.27502 | 0.27502 | 0.0 | 11.47 Comm | 0.093087 | 0.093087 | 0.093087 | 0.0 | 3.88 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.05 Other | | 0.2337 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 293 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328998 -2159.3006 -2159.3006 -1078.6563 250.17146 -98.759204 -3387.3812 -2159.3006 0 329000 -2159.3033 -2159.3033 -306.2104 -388.03114 -397.38395 -133.21611 -2159.3033 0 329100 -2159.3541 -2159.3541 107.0965 83.961178 109.52608 127.80224 -2159.3541 0 329200 -2159.3552 -2159.3552 -15.050894 13.157376 -30.723843 -27.586216 -2159.3552 0 329300 -2159.3555 -2159.3555 0.7529624 -0.46208752 1.2551563 1.4658184 -2159.3555 0 329400 -2159.3555 -2159.3555 4.1914901 2.2532128 6.5121562 3.8091013 -2159.3555 0 329500 -2159.3555 -2159.3555 -0.077633129 -0.10915912 0.03493669 -0.15867696 -2159.3555 0 329600 -2159.3555 -2159.3555 -0.18491625 0.10597712 -0.5804046 -0.080321286 -2159.3555 0 329700 -2159.3555 -2159.3555 -0.067805708 -0.030454662 -0.12349136 -0.049471101 -2159.3555 0 329800 -2159.3555 -2159.3555 -0.0033647128 -0.0033275295 -0.0016149763 -0.0051516326 -2159.3555 0 329900 -2159.3555 -2159.3555 -0.0054036117 -0.0076627422 -0.0039493956 -0.0045986973 -2159.3555 0 329965 -2159.3555 -2159.3555 0.0027501703 0.0041311033 -0.00099140149 0.0051108091 -2159.3555 0 Loop time of 2.46849 on 1 procs for 967 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 = -2159.30058086 -2159.3554855 -2159.3554855 Force two-norm initial, final = 12.9868 2.58125e-05 Force max component initial, final = 12.7431 1.92265e-05 Final line search alpha, max atom move = 1 1.92265e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6441 | 1.6441 | 1.6441 | 0.0 | 66.60 Neigh | 0.546 | 0.546 | 0.546 | 0.0 | 22.12 Comm | 0.095041 | 0.095041 | 0.095041 | 0.0 | 3.85 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.1821 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 398 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329965 -2160.2455 -2160.2455 -1265.6773 284.12586 -90.264818 -3990.8928 -2160.2455 0 330000 -2160.3182 -2160.3182 32.377193 107.60498 26.049904 -36.523309 -2160.3182 0 330100 -2160.3237 -2160.3237 25.126937 -6.4499748 89.099646 -7.268862 -2160.3237 0 330200 -2160.3241 -2160.3241 -3.6854765 -13.501715 3.3966969 -0.95141125 -2160.3241 0 330300 -2160.3241 -2160.3241 4.6583529 5.9866652 1.6891821 6.2992113 -2160.3241 0 330400 -2160.3241 -2160.3241 -0.37610939 -1.7035414 -0.55090899 1.1261222 -2160.3241 0 330500 -2160.3241 -2160.3241 0.1739844 0.028511418 0.1118141 0.38162769 -2160.3241 0 330600 -2160.3241 -2160.3241 0.027298394 -0.081135058 0.00093556491 0.16209468 -2160.3241 0 330607 -2160.3241 -2160.3241 -0.05979764 -0.14517043 0.022184794 -0.056407288 -2160.3241 0 Loop time of 1.56778 on 1 procs for 642 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 = -2160.24551856 -2160.32409474 -2160.32409474 Force two-norm initial, final = 15.2969 0.00071421 Force max component initial, final = 15.0083 0.000545684 Final line search alpha, max atom move = 1 0.000545684 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93185 | 0.93185 | 0.93185 | 0.0 | 59.44 Neigh | 0.41375 | 0.41375 | 0.41375 | 0.0 | 26.39 Comm | 0.063973 | 0.063973 | 0.063973 | 0.0 | 4.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.1574 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 314 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330607 -2161.3654 -2161.3654 -1495.1627 233.74976 -116.45849 -4602.7793 -2161.3654 0 330700 -2161.4689 -2161.4689 -9.9971225 -30.358549 -40.925784 41.292965 -2161.4689 0 330800 -2161.4714 -2161.4714 -6.8704832 -7.9724632 -7.661367 -4.9776194 -2161.4714 0 330900 -2161.4715 -2161.4715 -0.40070357 -7.5562246 1.7010081 4.6531058 -2161.4715 0 331000 -2161.4715 -2161.4715 1.1671515 4.1557272 2.1852643 -2.8395369 -2161.4715 0 331100 -2161.4715 -2161.4715 0.084879484 0.35793931 0.42443045 -0.52773131 -2161.4715 0 331200 -2161.4715 -2161.4715 -0.10277674 -0.2716435 -0.1569577 0.120271 -2161.4715 0 331300 -2161.4715 -2161.4715 0.15366806 0.40482485 0.12285582 -0.066676493 -2161.4715 0 331400 -2161.4715 -2161.4715 -0.00080631835 0.048653669 0.063023042 -0.11409567 -2161.4715 0 331462 -2161.4715 -2161.4715 -0.013483472 0.050933424 -0.056259599 -0.035124242 -2161.4715 0 Loop time of 1.71918 on 1 procs for 855 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 = -2161.36544099 -2161.47153443 -2161.47153443 Force two-norm initial, final = 17.6177 0.00032257 Force max component initial, final = 17.3024 0.000211398 Final line search alpha, max atom move = 1 0.000211398 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 63.74 Neigh | 0.38964 | 0.38964 | 0.38964 | 0.0 | 22.66 Comm | 0.069911 | 0.069911 | 0.069911 | 0.0 | 4.07 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.1627 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 412 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331462 -2162.6555 -2162.6555 -1691.7309 196.64036 -103.65708 -5168.176 -2162.6555 0 331500 -2162.7815 -2162.7815 -265.75394 -577.54425 56.18803 -275.90559 -2162.7815 0 331600 -2162.7899 -2162.7899 -9.0601921 -12.171617 -11.407799 -3.6011605 -2162.7899 0 331700 -2162.7903 -2162.7903 -20.927181 -6.4095703 -43.022346 -13.349628 -2162.7903 0 331800 -2162.7904 -2162.7904 3.7468649 1.0667449 3.5366685 6.6371814 -2162.7904 0 331900 -2162.7904 -2162.7904 -1.6842738 -4.5146594 -4.2448866 3.7067245 -2162.7904 0 332000 -2162.7904 -2162.7904 -0.17622952 -0.313919 -0.22971926 0.014949711 -2162.7904 0 332100 -2162.7904 -2162.7904 -1.1376567 -0.75492338 -1.1737151 -1.4843317 -2162.7904 0 332200 -2162.7904 -2162.7904 -0.028166626 -0.071689441 0.43391572 -0.44672615 -2162.7904 0 332300 -2162.7904 -2162.7904 -0.017323101 -0.031728839 -0.0073451584 -0.012895305 -2162.7904 0 332400 -2162.7904 -2162.7904 -0.0062882057 -0.0064696247 -0.0080646509 -0.0043303414 -2162.7904 0 332500 -2162.7904 -2162.7904 -8.1334938e-05 -0.00013590289 -4.5915415e-05 -6.218651e-05 -2162.7904 0 332565 -2162.7904 -2162.7904 -1.4215759e-07 -1.9466078e-07 -6.479073e-08 -1.6702126e-07 -2162.7904 0 Loop time of 3.05498 on 1 procs for 1103 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 = -2162.65554728 -2162.79038062 -2162.79038062 Force two-norm initial, final = 19.76 2.38077e-09 Force max component initial, final = 19.4186 7.30961e-10 Final line search alpha, max atom move = 1 7.30961e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9498 | 1.9498 | 1.9498 | 0.0 | 63.82 Neigh | 0.64202 | 0.64202 | 0.64202 | 0.0 | 21.02 Comm | 0.15328 | 0.15328 | 0.15328 | 0.0 | 5.02 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.04 Other | | 0.3083 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 503 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332565 -2164.0945 -2164.0945 -1804.3104 124.1012 -64.147183 -5472.8853 -2164.0945 0 332600 -2164.2371 -2164.2371 -166.3519 -204.30297 -16.724204 -278.02852 -2164.2371 0 332700 -2164.2503 -2164.2503 5.0152828 -6.3557344 -38.346979 59.748562 -2164.2503 0 332800 -2164.2513 -2164.2513 6.0005267 24.955028 14.575461 -21.528909 -2164.2513 0 332900 -2164.2515 -2164.2515 0.11316467 5.1723732 -7.298319 2.4654398 -2164.2515 0 333000 -2164.2515 -2164.2515 -2.9076235 -1.4002478 -1.646994 -5.6756288 -2164.2515 0 333100 -2164.2515 -2164.2515 0.31888686 -0.14646252 0.55576197 0.54736113 -2164.2515 0 333200 -2164.2515 -2164.2515 -0.45539461 -1.2520385 -0.25469994 0.1405546 -2164.2515 0 333300 -2164.2515 -2164.2515 0.0075771632 -0.018610736 0.021752149 0.019590077 -2164.2515 0 333400 -2164.2515 -2164.2515 -0.0011426668 -0.00083894206 -0.0011177792 -0.0014712791 -2164.2515 0 333500 -2164.2515 -2164.2515 -2.256631e-06 -1.013001e-05 8.0746091e-07 2.5526561e-06 -2164.2515 0 333600 -2164.2515 -2164.2515 -1.6326827e-07 -1.9229875e-07 -1.8317918e-07 -1.1432688e-07 -2164.2515 0 333650 -2164.2515 -2164.2515 -2.5816049e-08 5.5288627e-09 -1.4756108e-08 -6.8220903e-08 -2164.2515 0 Loop time of 2.29062 on 1 procs for 1085 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 = -2164.09449564 -2164.25154789 -2164.25154789 Force two-norm initial, final = 20.9197 5.18857e-10 Force max component initial, final = 20.5527 2.56207e-10 Final line search alpha, max atom move = 1 2.56207e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5544 | 1.5544 | 1.5544 | 0.0 | 67.86 Neigh | 0.47391 | 0.47391 | 0.47391 | 0.0 | 20.69 Comm | 0.088012 | 0.088012 | 0.088012 | 0.0 | 3.84 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.1728 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 469 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333650 -2165.6238 -2165.6238 -1879.7261 2.4735099 -38.751315 -5602.9004 -2165.6238 0 333700 -2165.783 -2165.783 114.05883 144.78059 291.20319 -93.807298 -2165.783 0 333800 -2165.7912 -2165.7912 -10.263239 -10.138039 -0.49422126 -20.157458 -2165.7912 0 333900 -2165.7917 -2165.7917 -18.203311 14.585124 -32.501469 -36.693589 -2165.7917 0 334000 -2165.7918 -2165.7918 -10.721471 1.905477 -31.436759 -2.6331298 -2165.7918 0 334100 -2165.7918 -2165.7918 0.2125035 0.43034375 0.20307832 0.0040884416 -2165.7918 0 334200 -2165.7918 -2165.7918 2.3282844 -0.18927436 5.8885541 1.2855736 -2165.7918 0 334300 -2165.7918 -2165.7918 -0.051665551 -0.04415747 -0.07769948 -0.033139703 -2165.7918 0 334400 -2165.7918 -2165.7918 0.12934456 -0.15593885 0.34375301 0.20021953 -2165.7918 0 334500 -2165.7918 -2165.7918 0.01415477 0.027912644 0.0016466067 0.01290506 -2165.7918 0 334600 -2165.7918 -2165.7918 0.040957726 0.087999064 0.02961468 0.0052594359 -2165.7918 0 334700 -2165.7918 -2165.7918 0.0031944479 0.0070388719 0.0027120278 -0.00016755597 -2165.7918 0 334800 -2165.7918 -2165.7918 9.8477406e-06 -4.1587964e-05 6.9800566e-05 1.3306205e-06 -2165.7918 0 334900 -2165.7918 -2165.7918 0.0001673465 0.00022642737 0.00021112442 6.4487711e-05 -2165.7918 0 335000 -2165.7918 -2165.7918 2.7989682e-07 1.3702647e-08 -1.7446187e-07 1.0004497e-06 -2165.7918 0 335003 -2165.7918 -2165.7918 -2.2674505e-06 -3.3001185e-06 -1.668443e-06 -1.83379e-06 -2165.7918 0 Loop time of 3.16044 on 1 procs for 1353 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 = -2165.62380097 -2165.79178533 -2165.79178533 Force two-norm initial, final = 21.4099 1.6333e-08 Force max component initial, final = 21.0296 1.23782e-08 Final line search alpha, max atom move = 1 1.23782e-08 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1335 | 2.1335 | 2.1335 | 0.0 | 67.51 Neigh | 0.60638 | 0.60638 | 0.60638 | 0.0 | 19.19 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 3.80 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.05 Other | | 0.2985 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 474 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335003 -2167.1426 -2167.1426 -1837.9284 -200.99614 66.475903 -5379.2651 -2167.1426 0 335100 -2167.2967 -2167.2967 -58.101252 63.914442 -57.566989 -180.65121 -2167.2967 0 335200 -2167.2987 -2167.2987 23.839561 12.495248 35.346172 23.677264 -2167.2987 0 335300 -2167.2988 -2167.2988 0.89894889 2.8503819 -3.6157607 3.4622254 -2167.2988 0 335400 -2167.2988 -2167.2988 0.36059076 -1.8512593 1.9566854 0.97634622 -2167.2988 0 335500 -2167.2988 -2167.2988 -1.0416984 -1.5284296 -1.438853 -0.15781265 -2167.2988 0 335600 -2167.2988 -2167.2988 0.013327876 0.12353077 0.035212738 -0.11875988 -2167.2988 0 335700 -2167.2988 -2167.2988 -0.075617795 -0.16494578 -0.069812874 0.0079052662 -2167.2988 0 335781 -2167.2988 -2167.2988 0.0011941704 0.0016212258 0.0010946133 0.00086667207 -2167.2988 0 Loop time of 2.19792 on 1 procs for 778 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.1425555 -2167.29881485 -2167.29881485 Force two-norm initial, final = 20.568 1.17221e-05 Force max component initial, final = 20.1792 6.07788e-06 Final line search alpha, max atom move = 1 6.07788e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 54.26 Neigh | 0.77173 | 0.77173 | 0.77173 | 0.0 | 35.11 Comm | 0.098837 | 0.098837 | 0.098837 | 0.0 | 4.50 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.1337 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 453 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335781 -2168.4879 -2168.4879 -1627.1944 -446.09519 205.42443 -4640.9125 -2168.4879 0 335800 -2168.5862 -2168.5862 69.187311 -86.968733 88.722585 205.80808 -2168.5862 0 335900 -2168.6025 -2168.6025 57.489581 -5.4083528 -83.47555 261.35265 -2168.6025 0 336000 -2168.6031 -2168.6031 -8.8608502 -9.3000706 -5.8094264 -11.473053 -2168.6031 0 336100 -2168.6032 -2168.6032 -4.4059461 -7.4605273 0.11017581 -5.8674869 -2168.6032 0 336200 -2168.6032 -2168.6032 -0.15369303 -0.4167553 -0.013393512 -0.030930289 -2168.6032 0 336300 -2168.6032 -2168.6032 0.048179617 0.13912671 -0.076869787 0.082281923 -2168.6032 0 336400 -2168.6032 -2168.6032 0.086151433 0.17803837 0.076325923 0.0040900042 -2168.6032 0 336461 -2168.6032 -2168.6032 0.30504272 0.26522424 0.30966605 0.34023787 -2168.6032 0 Loop time of 1.43442 on 1 procs for 680 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 = -2168.48794896 -2168.60317271 -2168.60317271 Force two-norm initial, final = 17.8232 0.00201338 Force max component initial, final = 17.4005 0.00127579 Final line search alpha, max atom move = 1 0.00127579 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86021 | 0.86021 | 0.86021 | 0.0 | 59.97 Neigh | 0.39604 | 0.39604 | 0.39604 | 0.0 | 27.61 Comm | 0.070074 | 0.070074 | 0.070074 | 0.0 | 4.89 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.1072 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 388 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336461 -2169.4502 -2169.4502 -1121.8104 -640.59036 452.49209 -3177.3331 -2169.4502 0 336500 -2169.5014 -2169.5014 -22.893999 -10.188271 -28.535302 -29.958424 -2169.5014 0 336600 -2169.5043 -2169.5043 23.970003 -0.96205839 53.269437 19.602629 -2169.5043 0 336700 -2169.5045 -2169.5045 1.6640677 0.5537697 8.0184767 -3.5800434 -2169.5045 0 336800 -2169.5045 -2169.5045 -1.5539933 1.1337913 -9.2573227 3.4615515 -2169.5045 0 336900 -2169.5045 -2169.5045 -2.638779 -5.0565611 1.446891 -4.3066669 -2169.5045 0 337000 -2169.5045 -2169.5045 0.033471876 -0.80407103 -0.2956845 1.2001712 -2169.5045 0 337100 -2169.5045 -2169.5045 0.087571372 0.32511825 0.0045738361 -0.066977969 -2169.5045 0 337200 -2169.5045 -2169.5045 -0.016973609 -0.20778074 0.53403879 -0.37717887 -2169.5045 0 337250 -2169.5045 -2169.5045 0.0045970117 0.057519064 0.004492501 -0.04822053 -2169.5045 0 Loop time of 1.74218 on 1 procs for 789 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.45022405 -2169.50449887 -2169.50449887 Force two-norm initial, final = 12.494 0.000310814 Force max component initial, final = 11.9079 0.000215508 Final line search alpha, max atom move = 1 0.000215508 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 60.54 Neigh | 0.452 | 0.452 | 0.452 | 0.0 | 25.94 Comm | 0.083745 | 0.083745 | 0.083745 | 0.0 | 4.81 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1507 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 450 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337250 -2169.8476 -2169.8476 -466.63505 -870.04433 716.73407 -1246.5949 -2169.8476 0 337300 -2169.855 -2169.855 -15.228943 -181.15759 32.595013 102.87575 -2169.855 0 337400 -2169.8557 -2169.8557 29.066616 50.224419 1.6441002 35.33133 -2169.8557 0 337500 -2169.8559 -2169.8559 -0.29429916 2.2477165 -0.71860422 -2.4120098 -2169.8559 0 337600 -2169.8559 -2169.8559 -0.34393631 -0.9396964 -0.22071047 0.12859794 -2169.8559 0 337700 -2169.8559 -2169.8559 -0.71125939 -2.0754467 -0.24826658 0.18993516 -2169.8559 0 337800 -2169.8559 -2169.8559 -0.23881236 0.026067682 -0.38413581 -0.35836895 -2169.8559 0 337900 -2169.8559 -2169.8559 -0.011070456 0.0043181514 -0.16783478 0.13030526 -2169.8559 0 337947 -2169.8559 -2169.8559 -0.0010366937 0.027919061 0.057115953 -0.088145095 -2169.8559 0 Loop time of 1.45879 on 1 procs for 697 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 = -2169.84756349 -2169.85592266 -2169.85592266 Force two-norm initial, final = 6.36706 0.000463815 Force max component initial, final = 4.67064 0.000330262 Final line search alpha, max atom move = 1 0.000330262 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85945 | 0.85945 | 0.85945 | 0.0 | 58.92 Neigh | 0.41162 | 0.41162 | 0.41162 | 0.0 | 28.22 Comm | 0.069133 | 0.069133 | 0.069133 | 0.0 | 4.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.1176 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 368 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337947 -2169.6444 -2169.6444 259.87622 -955.75383 911.53568 823.8468 -2169.6444 0 338000 -2169.6481 -2169.6481 -100.76808 -107.20867 -96.836286 -98.259267 -2169.6481 0 338100 -2169.6483 -2169.6483 -0.47681597 0.090585343 -1.1723711 -0.34866217 -2169.6483 0 338200 -2169.6483 -2169.6483 -0.67471861 -2.1408715 1.2854754 -1.1687597 -2169.6483 0 338300 -2169.6483 -2169.6483 0.58157911 0.12991794 1.0679125 0.54690688 -2169.6483 0 338400 -2169.6483 -2169.6483 -0.0052552272 -0.048103527 -0.014558046 0.046895891 -2169.6483 0 338500 -2169.6483 -2169.6483 -0.0032498021 -0.0090945464 -0.0031378002 0.0024829402 -2169.6483 0 338505 -2169.6483 -2169.6483 0.0021192531 0.0005196798 0.0027224012 0.0031156782 -2169.6483 0 Loop time of 1.3256 on 1 procs for 558 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 = -2169.64439553 -2169.64832498 -2169.64832498 Force two-norm initial, final = 5.8646 3.50775e-05 Force max component initial, final = 3.58055 1.1672e-05 Final line search alpha, max atom move = 1 1.1672e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91364 | 0.91364 | 0.91364 | 0.0 | 68.92 Neigh | 0.21245 | 0.21245 | 0.21245 | 0.0 | 16.03 Comm | 0.078591 | 0.078591 | 0.078591 | 0.0 | 5.93 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.1201 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338505 -2168.981 -2168.981 842.26138 -1012.5701 1042.8895 2496.4647 -2168.981 0 338600 -2169.0107 -2169.0107 -107.36718 -43.097951 -39.754734 -239.24885 -2169.0107 0 338700 -2169.0113 -2169.0113 -9.6587208 -46.248878 22.9377 -5.6649855 -2169.0113 0 338800 -2169.0114 -2169.0114 3.0229611 1.1245032 4.7052331 3.2391471 -2169.0114 0 338900 -2169.0114 -2169.0114 0.62359679 0.81750514 0.50272198 0.55056325 -2169.0114 0 339000 -2169.0114 -2169.0114 0.016424073 0.14226983 0.13493434 -0.22793196 -2169.0114 0 339100 -2169.0114 -2169.0114 -0.016058095 -0.0099876622 -0.015744907 -0.022441717 -2169.0114 0 339200 -2169.0114 -2169.0114 -0.0063584784 -0.01947857 -0.011803587 0.012206722 -2169.0114 0 339300 -2169.0114 -2169.0114 -9.4226464e-06 -0.00018965243 -0.00010894983 0.00027033432 -2169.0114 0 339400 -2169.0114 -2169.0114 -1.2226197e-05 -1.160303e-05 -1.2593367e-05 -1.2482194e-05 -2169.0114 0 339500 -2169.0114 -2169.0114 -9.3591848e-08 -1.9961326e-08 -2.3117866e-07 -2.9635552e-08 -2169.0114 0 339502 -2169.0114 -2169.0114 7.9554104e-08 -4.8363412e-07 9.3795176e-08 6.2850125e-07 -2169.0114 0 Loop time of 1.7944 on 1 procs for 997 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 = -2168.98096521 -2169.0113793 -2169.0113793 Force two-norm initial, final = 10.9883 3.03175e-09 Force max component initial, final = 9.35309 2.35456e-09 Final line search alpha, max atom move = 1 2.35456e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 66.85 Neigh | 0.3799 | 0.3799 | 0.3799 | 0.0 | 21.17 Comm | 0.070557 | 0.070557 | 0.070557 | 0.0 | 3.93 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.06 Other | | 0.1431 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 360 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339502 -2168.1821 -2168.1821 1103.9284 229.63742 -21.316797 3103.4644 -2168.1821 0 339600 -2168.2259 -2168.2259 -7.4543406 -12.037379 -6.6663889 -3.6592537 -2168.2259 0 339700 -2168.2264 -2168.2264 -0.52173765 32.698628 -28.774085 -5.4897562 -2168.2264 0 339800 -2168.2265 -2168.2265 0.1018297 2.3048543 7.5026337 -9.5019989 -2168.2265 0 339900 -2168.2265 -2168.2265 0.44723814 0.80557774 0.094748985 0.44138769 -2168.2265 0 340000 -2168.2265 -2168.2265 -0.20432941 -0.38495094 -0.2915738 0.063536502 -2168.2265 0 340100 -2168.2265 -2168.2265 0.015765763 -0.017226466 0.028027559 0.036496196 -2168.2265 0 340200 -2168.2265 -2168.2265 -0.0058270659 -0.0022118269 -0.0089574669 -0.006311904 -2168.2265 0 340285 -2168.2265 -2168.2265 -0.00020594275 -0.00078102604 0.00090417665 -0.00074097885 -2168.2265 0 Loop time of 1.95521 on 1 procs for 783 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 = -2168.18207538 -2168.22653206 -2168.22653206 Force two-norm initial, final = 11.8918 6.31203e-06 Force max component initial, final = 11.6294 3.38917e-06 Final line search alpha, max atom move = 1 3.38917e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 56.50 Neigh | 0.62689 | 0.62689 | 0.62689 | 0.0 | 32.06 Comm | 0.091707 | 0.091707 | 0.091707 | 0.0 | 4.69 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.04 Other | | 0.131 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 384 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340285 -2167.1902 -2167.1902 1376.4438 -800.03274 928.25206 4001.1122 -2167.1902 0 340300 -2167.2476 -2167.2476 -414.09576 -317.12594 -608.13662 -317.02473 -2167.2476 0 340400 -2167.2606 -2167.2606 34.108226 -10.218639 45.232301 67.311015 -2167.2606 0 340500 -2167.2614 -2167.2614 -6.0720965 -7.634392 -15.97342 5.3915228 -2167.2614 0 340600 -2167.2614 -2167.2614 0.47440694 0.35466515 0.33830378 0.73025187 -2167.2614 0 340700 -2167.2614 -2167.2614 0.077515193 0.075899465 0.19202784 -0.035381724 -2167.2614 0 340760 -2167.2614 -2167.2614 0.0014529162 -0.020149274 0.015507648 0.0090003749 -2167.2614 0 Loop time of 1.11125 on 1 procs for 475 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 = -2167.19024354 -2167.26140504 -2167.26140504 Force two-norm initial, final = 15.9624 0.000268216 Force max component initial, final = 14.9969 7.55594e-05 Final line search alpha, max atom move = 1 7.55594e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60763 | 0.60763 | 0.60763 | 0.0 | 54.68 Neigh | 0.3583 | 0.3583 | 0.3583 | 0.0 | 32.24 Comm | 0.043063 | 0.043063 | 0.043063 | 0.0 | 3.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.04 Other | | 0.1017 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 362 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340760 -2166.1911 -2166.1911 1432.5618 -734.4434 847.71018 4184.4186 -2166.1911 0 340800 -2166.2613 -2166.2613 -324.50529 -784.85785 -94.560754 -94.097273 -2166.2613 0 340900 -2166.267 -2166.267 15.160919 114.59222 30.367904 -99.477366 -2166.267 0 341000 -2166.2673 -2166.2673 2.0708678 0.23169952 10.006924 -4.0260198 -2166.2673 0 341100 -2166.2673 -2166.2673 -0.053767681 -1.2379889 0.52962358 0.5470623 -2166.2673 0 341200 -2166.2673 -2166.2673 -0.61025241 -0.54901664 -0.88341013 -0.39833047 -2166.2673 0 341300 -2166.2673 -2166.2673 -0.11546003 -0.43073154 0.028102842 0.056248594 -2166.2673 0 341400 -2166.2673 -2166.2673 -0.079769579 0.2876862 -0.2115661 -0.31542883 -2166.2673 0 341500 -2166.2673 -2166.2673 0.080198143 0.19084225 -0.027453541 0.077205723 -2166.2673 0 341600 -2166.2673 -2166.2673 -0.0055321192 0.14971108 -0.095648569 -0.070658868 -2166.2673 0 341700 -2166.2673 -2166.2673 -0.097339194 0.04905015 -0.29707358 -0.043994154 -2166.2673 0 341753 -2166.2673 -2166.2673 0.023176874 0.078646517 -0.049079481 0.039963585 -2166.2673 0 Loop time of 1.83138 on 1 procs for 993 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 = -2166.19111988 -2166.26734065 -2166.26734065 Force two-norm initial, final = 16.5309 0.000497793 Force max component initial, final = 15.6889 0.000295013 Final line search alpha, max atom move = 1 0.000295013 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 67.14 Neigh | 0.39518 | 0.39518 | 0.39518 | 0.0 | 21.58 Comm | 0.06622 | 0.06622 | 0.06622 | 0.0 | 3.62 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.06 Other | | 0.1392 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 346 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341753 -2165.2799 -2165.2799 1328.9385 -650.53431 734.70267 3902.6472 -2165.2799 0 341800 -2165.3431 -2165.3431 86.313395 275.24804 12.791299 -29.099148 -2165.3431 0 341900 -2165.3456 -2165.3456 -11.110711 -10.694583 -8.1135086 -14.524042 -2165.3456 0 342000 -2165.3459 -2165.3459 0.70922292 -0.87642424 1.6424999 1.3615931 -2165.3459 0 342100 -2165.3459 -2165.3459 -0.4336107 -0.27576998 -0.46667063 -0.55839147 -2165.3459 0 342200 -2165.3459 -2165.3459 0.1073073 -0.027908246 0.38436787 -0.034537719 -2165.3459 0 342300 -2165.3459 -2165.3459 -0.09022321 0.19852063 -0.42264155 -0.046548713 -2165.3459 0 342324 -2165.3459 -2165.3459 -0.039205307 0.17603899 -0.17919214 -0.11446277 -2165.3459 0 Loop time of 2.28217 on 1 procs for 571 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.27988941 -2165.34592808 -2165.34592808 Force two-norm initial, final = 15.3601 0.00117278 Force max component initial, final = 14.6374 0.000672264 Final line search alpha, max atom move = 1 0.000672264 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3179 | 1.3179 | 1.3179 | 0.0 | 57.75 Neigh | 0.71563 | 0.71563 | 0.71563 | 0.0 | 31.36 Comm | 0.0981 | 0.0981 | 0.0981 | 0.0 | 4.30 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.1498 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 358 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342324 -2164.5035 -2164.5035 1150.1833 -527.93893 601.73492 3376.7538 -2164.5035 0 342400 -2164.5514 -2164.5514 -20.982553 -73.471343 22.535671 -12.011987 -2164.5514 0 342500 -2164.5528 -2164.5528 -20.233685 -47.990467 -10.660249 -2.0503379 -2164.5528 0 342600 -2164.5529 -2164.5529 5.7439599 7.6140537 1.0213651 8.596461 -2164.5529 0 342700 -2164.5529 -2164.5529 0.72622644 0.45437291 0.80715723 0.91714917 -2164.5529 0 342800 -2164.5529 -2164.5529 -0.26720536 -0.38349158 -0.47123475 0.053110255 -2164.5529 0 342900 -2164.5529 -2164.5529 -0.04763913 0.051092101 -0.16887661 -0.025132881 -2164.5529 0 343000 -2164.5529 -2164.5529 -0.0058174827 0.010707598 -0.028065347 -9.4699721e-05 -2164.5529 0 343054 -2164.5529 -2164.5529 -0.0060607382 -0.0060512224 -0.0085363362 -0.003594656 -2164.5529 0 Loop time of 1.6988 on 1 procs for 730 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 = -2164.5035091 -2164.55288555 -2164.55288555 Force two-norm initial, final = 13.2478 4.44893e-05 Force max component initial, final = 12.669 3.20349e-05 Final line search alpha, max atom move = 1 3.20349e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 64.17 Neigh | 0.42965 | 0.42965 | 0.42965 | 0.0 | 25.29 Comm | 0.054148 | 0.054148 | 0.054148 | 0.0 | 3.19 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.124 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 310 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343054 -2163.8869 -2163.8869 905.02477 -409.97846 451.59294 2673.4598 -2163.8869 0 343100 -2163.9171 -2163.9171 -61.127858 -68.157 -69.04643 -46.180145 -2163.9171 0 343200 -2163.9187 -2163.9187 145.04785 136.98288 60.147739 238.01292 -2163.9187 0 343300 -2163.9188 -2163.9188 -1.3332052 -3.6980192 3.1736599 -3.4752564 -2163.9188 0 343400 -2163.9188 -2163.9188 0.22128397 -1.0718888 1.9157983 -0.18005765 -2163.9188 0 343500 -2163.9188 -2163.9188 0.18074444 0.3653553 -0.027736922 0.20461496 -2163.9188 0 343511 -2163.9188 -2163.9188 0.046880298 0.090090099 -0.042248881 0.092799675 -2163.9188 0 Loop time of 1.76947 on 1 procs for 457 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 = -2163.88694887 -2163.91883119 -2163.91883119 Force two-norm initial, final = 10.4724 0.000633589 Force max component initial, final = 10.0333 0.000348263 Final line search alpha, max atom move = 1 0.000348263 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94689 | 0.94689 | 0.94689 | 0.0 | 53.51 Neigh | 0.59558 | 0.59558 | 0.59558 | 0.0 | 33.66 Comm | 0.076143 | 0.076143 | 0.076143 | 0.0 | 4.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.03 Other | | 0.1502 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 325 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343511 -2163.4409 -2163.4409 638.59054 -314.07394 315.27004 1914.5755 -2163.4409 0 343600 -2163.4573 -2163.4573 -43.157531 -53.400281 -112.72557 36.653259 -2163.4573 0 343700 -2163.4576 -2163.4576 1.6994464 8.5674302 -9.5411362 6.0720454 -2163.4576 0 343800 -2163.4576 -2163.4576 0.42165816 -6.1499675 5.0487611 2.3661808 -2163.4576 0 343900 -2163.4576 -2163.4576 -4.2345028 -2.9002828 -3.757404 -6.0458216 -2163.4576 0 344000 -2163.4576 -2163.4576 0.087353783 -0.2381233 0.38667185 0.1135128 -2163.4576 0 344100 -2163.4576 -2163.4576 -0.10300848 0.091402396 -0.3042251 -0.096202746 -2163.4576 0 344200 -2163.4576 -2163.4576 0.0075377563 -0.024093761 0.036251155 0.010455874 -2163.4576 0 344300 -2163.4576 -2163.4576 -0.00020717169 0.00047968295 0.0038543071 -0.0049555051 -2163.4576 0 344400 -2163.4576 -2163.4576 -0.00014335248 -0.00033798907 -0.00019759136 0.00010552298 -2163.4576 0 344500 -2163.4576 -2163.4576 4.7685042e-06 4.5547201e-06 3.3488481e-06 6.4019445e-06 -2163.4576 0 344600 -2163.4576 -2163.4576 -1.2115934e-05 -9.6905078e-06 -1.3853917e-05 -1.2803375e-05 -2163.4576 0 344679 -2163.4576 -2163.4576 -4.1604698e-08 -1.0459194e-07 -5.6296136e-09 -1.4592545e-08 -2163.4576 0 Loop time of 2.89958 on 1 procs for 1168 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 = -2163.4408862 -2163.45760161 -2163.45760161 Force two-norm initial, final = 7.51008 5.92806e-10 Force max component initial, final = 7.18691 3.92694e-10 Final line search alpha, max atom move = 1 3.92694e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.957 | 1.957 | 1.957 | 0.0 | 67.49 Neigh | 0.55547 | 0.55547 | 0.55547 | 0.0 | 19.16 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 5.02 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.05 Other | | 0.2399 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 352 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344679 -2163.1697 -2163.1697 402.60262 -171.55396 200.5834 1178.7784 -2163.1697 0 344700 -2163.1751 -2163.1751 40.486765 117.78281 89.521004 -85.843522 -2163.1751 0 344800 -2163.176 -2163.176 -16.184687 -19.301559 -24.718347 -4.5341556 -2163.176 0 344900 -2163.176 -2163.176 -2.3911662 -3.7717375 0.25507678 -3.6568378 -2163.176 0 345000 -2163.176 -2163.176 -0.89621446 -1.3360864 -0.15359267 -1.1989643 -2163.176 0 345100 -2163.176 -2163.176 -0.011352448 -0.011799099 -0.013118417 -0.0091398287 -2163.176 0 345105 -2163.176 -2163.176 -0.0014387598 -0.0017633298 0.021082494 -0.023635443 -2163.176 0 Loop time of 0.940183 on 1 procs for 426 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 = -2163.16968834 -2163.17603553 -2163.17603553 Force two-norm initial, final = 4.61482 0.000191131 Force max component initial, final = 4.42563 8.87372e-05 Final line search alpha, max atom move = 1 8.87372e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53476 | 0.53476 | 0.53476 | 0.0 | 56.88 Neigh | 0.27853 | 0.27853 | 0.27853 | 0.0 | 29.63 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 6.29 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.06711 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345105 -2163.0742 -2163.0742 139.87372 -78.631 68.791407 429.46075 -2163.0742 0 345200 -2163.0751 -2163.0751 8.6059481 23.597031 -6.1832182 8.4040318 -2163.0751 0 345300 -2163.0751 -2163.0751 -0.58066891 -0.69563903 -1.0435541 -0.0028135788 -2163.0751 0 345400 -2163.0751 -2163.0751 -0.52504124 -0.35493314 -0.6004069 -0.61978369 -2163.0751 0 345500 -2163.0751 -2163.0751 -0.034385579 0.18766391 -0.11415802 -0.17666263 -2163.0751 0 345600 -2163.0751 -2163.0751 0.13378549 0.20989118 0.076632929 0.11483236 -2163.0751 0 345601 -2163.0751 -2163.0751 -0.076846363 0.09791345 -0.18718034 -0.1412722 -2163.0751 0 Loop time of 1.03982 on 1 procs for 496 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 = -2163.07423071 -2163.07507001 -2163.07507001 Force two-norm initial, final = 1.68763 0.00102504 Force max component initial, final = 1.61255 0.000702854 Final line search alpha, max atom move = 1 0.000702854 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78026 | 0.78026 | 0.78026 | 0.0 | 75.04 Neigh | 0.12249 | 0.12249 | 0.12249 | 0.0 | 11.78 Comm | 0.034415 | 0.034415 | 0.034415 | 0.0 | 3.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.1019 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345601 -2163.1537 -2163.1537 -117.54693 45.090946 -56.58772 -341.14402 -2163.1537 0 345700 -2163.1542 -2163.1542 3.5473846 1.308898 13.05363 -3.7203743 -2163.1542 0 345800 -2163.1542 -2163.1542 0.15285845 1.1477349 -1.0192592 0.33009965 -2163.1542 0 345900 -2163.1542 -2163.1542 -1.3925921 -1.3617624 -0.99053785 -1.8254762 -2163.1542 0 346000 -2163.1542 -2163.1542 0.66296872 0.64832646 0.42979997 0.91077974 -2163.1542 0 346036 -2163.1542 -2163.1542 -0.024891985 0.0036591896 -0.11179774 0.033462592 -2163.1542 0 Loop time of 0.79855 on 1 procs for 435 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 = -2163.15368321 -2163.15417145 -2163.15417145 Force two-norm initial, final = 1.32904 0.000576268 Force max component initial, final = 1.28099 0.000419785 Final line search alpha, max atom move = 1 0.000419785 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52717 | 0.52717 | 0.52717 | 0.0 | 66.02 Neigh | 0.17074 | 0.17074 | 0.17074 | 0.0 | 21.38 Comm | 0.03289 | 0.03289 | 0.03289 | 0.0 | 4.12 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.06714 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 170 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346036 -2163.4088 -2163.4088 -325.76412 184.2552 -163.30154 -998.24601 -2163.4088 0 346100 -2163.4136 -2163.4136 -39.927644 -87.693337 -18.844832 -13.244762 -2163.4136 0 346200 -2163.4138 -2163.4138 -2.07977 14.093757 -9.7639694 -10.569098 -2163.4138 0 346300 -2163.4138 -2163.4138 0.34178973 0.47548198 0.32837166 0.22151555 -2163.4138 0 346400 -2163.4138 -2163.4138 0.52695571 1.7085905 -1.7942247 1.6665013 -2163.4138 0 346500 -2163.4138 -2163.4138 -0.7047816 -0.58421364 -1.0723995 -0.4577316 -2163.4138 0 346600 -2163.4138 -2163.4138 0.0062314754 0.013710571 -0.0014591083 0.0064429634 -2163.4138 0 346611 -2163.4138 -2163.4138 -0.0058008225 -0.011754548 -0.0014018227 -0.004246097 -2163.4138 0 Loop time of 1.11894 on 1 procs for 575 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.40877835 -2163.41382728 -2163.41382728 Force two-norm initial, final = 3.93089 5.61195e-05 Force max component initial, final = 3.74826 4.41316e-05 Final line search alpha, max atom move = 1 4.41316e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72599 | 0.72599 | 0.72599 | 0.0 | 64.88 Neigh | 0.24901 | 0.24901 | 0.24901 | 0.0 | 22.25 Comm | 0.046663 | 0.046663 | 0.046663 | 0.0 | 4.17 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.09644 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 240 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346611 -2163.8384 -2163.8384 -551.67852 285.98856 -261.74451 -1679.2796 -2163.8384 0 346700 -2163.8524 -2163.8524 -69.487048 -32.699395 -31.957318 -143.80443 -2163.8524 0 346800 -2163.8526 -2163.8526 -7.8812064 -4.0451416 -19.020568 -0.57790916 -2163.8526 0 346900 -2163.8526 -2163.8526 1.2890435 0.54657712 3.6731985 -0.35264525 -2163.8526 0 347000 -2163.8526 -2163.8526 -0.10596444 -0.33831821 -0.43188757 0.45231245 -2163.8526 0 347100 -2163.8526 -2163.8526 -0.098302841 0.35325079 -0.21878794 -0.42937137 -2163.8526 0 347200 -2163.8526 -2163.8526 -0.043284543 -0.12926222 -0.021155477 0.020564071 -2163.8526 0 347276 -2163.8526 -2163.8526 -0.11481437 -0.002924617 -0.191045 -0.15047351 -2163.8526 0 Loop time of 1.49237 on 1 procs for 665 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 = -2163.8383832 -2163.85264549 -2163.85264549 Force two-norm initial, final = 6.58744 0.00115977 Force max component initial, final = 6.30484 0.000717174 Final line search alpha, max atom move = 1 0.000717174 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87188 | 0.87188 | 0.87188 | 0.0 | 58.42 Neigh | 0.43112 | 0.43112 | 0.43112 | 0.0 | 28.89 Comm | 0.062687 | 0.062687 | 0.062687 | 0.0 | 4.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1258 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 392 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347276 -2164.4381 -2164.4381 -785.36258 375.7769 -366.12041 -2365.7442 -2164.4381 0 347300 -2164.4624 -2164.4624 -296.52779 -421.97435 83.950387 -551.55942 -2164.4624 0 347400 -2164.4656 -2164.4656 -4.1750033 -1.9802754 -4.2698462 -6.2748884 -2164.4656 0 347500 -2164.4657 -2164.4657 0.65737092 0.057032645 0.51704639 1.3980337 -2164.4657 0 347600 -2164.4657 -2164.4657 -1.1125544 -2.0145127 -0.31202704 -1.0111236 -2164.4657 0 347700 -2164.4657 -2164.4657 -0.10194241 -0.14817675 -0.061656027 -0.095994447 -2164.4657 0 347800 -2164.4657 -2164.4657 -0.041423565 -0.035875094 0.13657582 -0.22497142 -2164.4657 0 347857 -2164.4657 -2164.4657 0.025077014 -0.0074664456 0.0037403461 0.078957141 -2164.4657 0 Loop time of 1.34126 on 1 procs for 581 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 = -2164.4381486 -2164.46570396 -2164.46570396 Force two-norm initial, final = 9.25426 0.00037749 Force max component initial, final = 8.88074 0.000296402 Final line search alpha, max atom move = 1 0.000296402 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8139 | 0.8139 | 0.8139 | 0.0 | 60.68 Neigh | 0.3697 | 0.3697 | 0.3697 | 0.0 | 27.56 Comm | 0.055726 | 0.055726 | 0.055726 | 0.0 | 4.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1011 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 368 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347857 -2165.1964 -2165.1964 -1007.4249 450.63624 -514.82567 -2958.0852 -2165.1964 0 347900 -2165.2364 -2165.2364 -22.586195 -9.2638926 -19.727805 -38.766887 -2165.2364 0 348000 -2165.2398 -2165.2398 -3.9244703 26.735533 -5.5480561 -32.960888 -2165.2398 0 348100 -2165.2399 -2165.2399 -1.0856052 0.047699301 -4.3021052 0.99759029 -2165.2399 0 348200 -2165.2399 -2165.2399 -1.6083224 7.5999307 8.499802 -20.9247 -2165.2399 0 348300 -2165.2399 -2165.2399 0.001143564 -0.0028812465 -0.0090747287 0.015386667 -2165.2399 0 348334 -2165.2399 -2165.2399 -0.010391981 -0.034850386 -0.020906316 0.024580758 -2165.2399 0 Loop time of 1.22513 on 1 procs for 477 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 = -2165.1963776 -2165.23986784 -2165.23986784 Force two-norm initial, final = 11.5908 0.000185542 Force max component initial, final = 11.1019 0.000130751 Final line search alpha, max atom move = 1 0.000130751 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68778 | 0.68778 | 0.68778 | 0.0 | 56.14 Neigh | 0.37845 | 0.37845 | 0.37845 | 0.0 | 30.89 Comm | 0.064064 | 0.064064 | 0.064064 | 0.0 | 5.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.04 Other | | 0.09414 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 340 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348334 -2166.0895 -2166.0895 -1155.9906 551.85471 -621.55709 -3398.2695 -2166.0895 0 348400 -2166.1456 -2166.1456 217.32748 313.29348 259.6422 79.046753 -2166.1456 0 348500 -2166.1479 -2166.1479 -72.03089 -60.227536 -172.85224 16.987104 -2166.1479 0 348600 -2166.1482 -2166.1482 -0.25612406 -1.0953815 0.55034931 -0.22333996 -2166.1482 0 348700 -2166.1482 -2166.1482 -4.4485785 -6.8219503 -3.2165414 -3.3072437 -2166.1482 0 348800 -2166.1482 -2166.1482 0.26280266 0.21565713 0.27664065 0.29611019 -2166.1482 0 348900 -2166.1482 -2166.1482 0.64831331 0.54197518 1.5346304 -0.13166566 -2166.1482 0 349000 -2166.1482 -2166.1482 -0.13408727 0.05974163 -0.19500163 -0.2670018 -2166.1482 0 349100 -2166.1482 -2166.1482 -1.0959402 -0.86433348 -1.5634966 -0.85999053 -2166.1482 0 349200 -2166.1482 -2166.1482 0.016433522 -0.05446415 0.06996275 0.033801966 -2166.1482 0 349300 -2166.1482 -2166.1482 0.0020753761 0.0042259327 -0.00084640939 0.002846605 -2166.1482 0 349400 -2166.1482 -2166.1482 0.00047685994 -0.0098636917 0.010247353 0.0010469188 -2166.1482 0 349500 -2166.1482 -2166.1482 7.4933214e-10 -8.5627883e-08 1.1110024e-07 -2.3224362e-08 -2166.1482 0 349542 -2166.1482 -2166.1482 3.7980008e-08 6.2542191e-08 3.4378915e-08 1.7018919e-08 -2166.1482 0 Loop time of 2.59201 on 1 procs for 1208 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 = -2166.08950947 -2166.14817951 -2166.14817951 Force two-norm initial, final = 13.3541 2.88047e-10 Force max component initial, final = 12.7504 2.34564e-10 Final line search alpha, max atom move = 1 2.34564e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.767 | 1.767 | 1.767 | 0.0 | 68.17 Neigh | 0.49254 | 0.49254 | 0.49254 | 0.0 | 19.00 Comm | 0.09629 | 0.09629 | 0.09629 | 0.0 | 3.71 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.05 Other | | 0.2345 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 428 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349542 -2167.0705 -2167.0705 -1268.9416 619.15568 -723.85569 -3702.1247 -2167.0705 0 349600 -2167.1368 -2167.1368 -388.90869 5.2975465 -571.26512 -600.75849 -2167.1368 0 349700 -2167.1393 -2167.1393 -16.231201 3.6596676 -127.5183 75.16503 -2167.1393 0 349800 -2167.1397 -2167.1397 6.3457887 -4.6338352 17.958272 5.7129296 -2167.1397 0 349900 -2167.1397 -2167.1397 0.20829387 0.15841552 0.41782914 0.048636943 -2167.1397 0 350000 -2167.1397 -2167.1397 -0.37051989 -1.0704834 0.36925321 -0.41032947 -2167.1397 0 350100 -2167.1397 -2167.1397 -0.1856701 -0.28085364 0.0081061176 -0.28426278 -2167.1397 0 350200 -2167.1397 -2167.1397 0.013379013 -0.23764165 0.16891233 0.10886635 -2167.1397 0 350296 -2167.1397 -2167.1397 -0.078359582 0.018499881 -0.068909165 -0.18466946 -2167.1397 0 Loop time of 2.27386 on 1 procs for 754 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.07050165 -2167.13973352 -2167.13973352 Force two-norm initial, final = 14.582 0.000764443 Force max component initial, final = 13.8861 0.000692702 Final line search alpha, max atom move = 1 0.000692702 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3363 | 1.3363 | 1.3363 | 0.0 | 58.77 Neigh | 0.64907 | 0.64907 | 0.64907 | 0.0 | 28.54 Comm | 0.082785 | 0.082785 | 0.082785 | 0.0 | 3.64 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.04 Other | | 0.2045 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 434 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350296 -2168.0533 -2168.0533 -1228.3301 705.44812 -817.05076 -3573.3877 -2168.0533 0 350300 -2168.0705 -2168.0705 -1039.4306 -50.880973 2020.0949 -5087.5056 -2168.0705 0 350400 -2168.1193 -2168.1193 -165.804 -214.38485 -180.5821 -102.44504 -2168.1193 0 350500 -2168.1199 -2168.1199 13.95338 10.34023 27.349442 4.1704692 -2168.1199 0 350600 -2168.12 -2168.12 -9.9141769 -3.0788775 -23.205861 -3.4577922 -2168.12 0 350700 -2168.12 -2168.12 -1.9818988 -1.3295636 -1.4522045 -3.1639283 -2168.12 0 350800 -2168.12 -2168.12 -0.53056873 0.34669975 -0.22301539 -1.7153905 -2168.12 0 350900 -2168.12 -2168.12 -0.043726821 -0.050589639 -0.058328209 -0.022262614 -2168.12 0 350962 -2168.12 -2168.12 0.020971128 0.0048799279 0.01643557 0.041597886 -2168.12 0 Loop time of 1.90141 on 1 procs for 666 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 = -2168.05325516 -2168.11998248 -2168.11998248 Force two-norm initial, final = 14.2393 0.000401064 Force max component initial, final = 13.3986 0.000155984 Final line search alpha, max atom move = 1 0.000155984 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 53.90 Neigh | 0.55388 | 0.55388 | 0.55388 | 0.0 | 29.13 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 5.43 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.04 Other | | 0.2184 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 428 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350962 -2168.896 -2168.896 -1041.0013 740.32187 -830.25268 -3033.0732 -2168.896 0 351000 -2168.9391 -2168.9391 6.7061713 68.929058 -209.12142 160.31088 -2168.9391 0 351100 -2168.9434 -2168.9434 6.8690688 7.2839421 7.6183509 5.7049135 -2168.9434 0 351200 -2168.9437 -2168.9437 8.7728868 10.771458 2.3969957 13.150207 -2168.9437 0 351300 -2168.9438 -2168.9438 1.01385 0.29033319 0.97382119 1.7773955 -2168.9438 0 351400 -2168.9438 -2168.9438 -0.27253805 -0.60512338 0.62306655 -0.83555731 -2168.9438 0 351500 -2168.9438 -2168.9438 -0.21991719 -0.29334926 -0.34500669 -0.021395637 -2168.9438 0 351600 -2168.9438 -2168.9438 -0.097914705 -0.21316959 0.13215118 -0.2127257 -2168.9438 0 351700 -2168.9438 -2168.9438 0.41112806 -0.80286847 0.3632315 1.6730212 -2168.9438 0 351800 -2168.9438 -2168.9438 -0.68343257 -0.90505424 -0.32531033 -0.81993314 -2168.9438 0 351900 -2168.9438 -2168.9438 -0.018911999 -0.025471523 -0.016870055 -0.014394418 -2168.9438 0 352000 -2168.9438 -2168.9438 7.0286902e-07 6.0643156e-05 -7.7252546e-06 -5.0809294e-05 -2168.9438 0 352100 -2168.9438 -2168.9438 -7.3288021e-08 -9.5196079e-08 -1.5392581e-07 2.9257824e-08 -2168.9438 0 352200 -2168.9438 -2168.9438 -3.2038253e-10 1.7938362e-08 -1.0285468e-08 -8.6140415e-09 -2168.9438 0 352205 -2168.9438 -2168.9438 5.5017787e-09 1.7487415e-08 -1.1510663e-08 1.0528584e-08 -2168.9438 0 Loop time of 2.42656 on 1 procs for 1243 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.89599156 -2168.94375813 -2168.94375813 Force two-norm initial, final = 12.3118 8.89586e-11 Force max component initial, final = 11.3691 6.55199e-11 Final line search alpha, max atom move = 1 6.55199e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6374 | 1.6374 | 1.6374 | 0.0 | 67.48 Neigh | 0.45831 | 0.45831 | 0.45831 | 0.0 | 18.89 Comm | 0.087838 | 0.087838 | 0.087838 | 0.0 | 3.62 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.06 Other | | 0.2413 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 337 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352205 -2169.4078 -2169.4078 -596.85878 781.67111 -787.45643 -1784.791 -2169.4078 0 352300 -2169.4243 -2169.4243 -30.84502 -68.10834 17.8924 -42.31912 -2169.4243 0 352400 -2169.4248 -2169.4248 -10.71262 6.1222585 -26.33857 -11.921549 -2169.4248 0 352500 -2169.4249 -2169.4249 0.73736019 1.1000219 1.379944 -0.26788538 -2169.4249 0 352600 -2169.4249 -2169.4249 15.039898 6.6841681 31.977095 6.4584311 -2169.4249 0 352700 -2169.4249 -2169.4249 0.030959135 0.01856174 -0.1139284 0.18824406 -2169.4249 0 352800 -2169.4249 -2169.4249 -0.046263051 -0.042375558 -0.048750597 -0.047662997 -2169.4249 0 352900 -2169.4249 -2169.4249 0.0025322906 0.093387654 -0.046925653 -0.038865129 -2169.4249 0 353000 -2169.4249 -2169.4249 -0.00010597088 -0.0016924213 -0.0027885856 0.0041630943 -2169.4249 0 353100 -2169.4249 -2169.4249 -2.6644957e-07 -1.1834391e-06 7.7351874e-07 -3.8942836e-07 -2169.4249 0 353183 -2169.4249 -2169.4249 -1.7094378e-09 -3.7656294e-09 -4.8190528e-09 3.4563688e-09 -2169.4249 0 Loop time of 1.83589 on 1 procs for 978 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 = -2169.40782345 -2169.42486201 -2169.42486201 Force two-norm initial, final = 7.98815 5.84441e-11 Force max component initial, final = 6.68829 1.80585e-11 Final line search alpha, max atom move = 1 1.80585e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 65.35 Neigh | 0.40382 | 0.40382 | 0.40382 | 0.0 | 22.00 Comm | 0.077101 | 0.077101 | 0.077101 | 0.0 | 4.20 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.06 Other | | 0.1539 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 382 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353183 -2169.3939 -2169.3939 54.067717 750.47678 -661.93024 73.656619 -2169.3939 0 353200 -2169.3942 -2169.3942 -7.6614951 -6.841841 -21.512723 5.3700786 -2169.3942 0 353300 -2169.3942 -2169.3942 0.055762746 0.42214133 -0.97923064 0.72437755 -2169.3942 0 353385 -2169.3942 -2169.3942 0.018328786 0.051192392 0.029719997 -0.025926032 -2169.3942 0 Loop time of 0.357408 on 1 procs for 202 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 = -2169.39389541 -2169.39422739 -2169.39422739 Force two-norm initial, final = 3.75993 0.000340339 Force max component initial, final = 2.81191 0.000191789 Final line search alpha, max atom move = 1 0.000191789 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24582 | 0.24582 | 0.24582 | 0.0 | 68.78 Neigh | 0.068524 | 0.068524 | 0.068524 | 0.0 | 19.17 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 3.82 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.06 Other | | 0.02913 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353385 -2168.7665 -2168.7665 836.54528 655.24788 -475.56523 2329.9532 -2168.7665 0 353400 -2168.7869 -2168.7869 -4.5944782 -59.299634 38.981432 6.5347673 -2168.7869 0 353500 -2168.7917 -2168.7917 -17.06335 -22.507238 -10.54712 -18.135691 -2168.7917 0 353600 -2168.792 -2168.792 -0.78478056 0.023254049 -0.1819126 -2.1956831 -2168.792 0 353700 -2168.792 -2168.792 -2.3984953 -2.4090914 -3.1490289 -1.6373657 -2168.792 0 353800 -2168.792 -2168.792 -0.15734017 0.2526941 0.041842429 -0.76655703 -2168.792 0 353900 -2168.792 -2168.792 0.072926166 0.16469832 0.064729434 -0.010649251 -2168.792 0 354000 -2168.792 -2168.792 0.052663287 0.15321337 -0.063668522 0.068445016 -2168.792 0 354057 -2168.792 -2168.792 -0.047317406 0.0082387828 -0.073875058 -0.076315943 -2168.792 0 Loop time of 1.27356 on 1 procs for 672 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 = -2168.76645973 -2168.79204333 -2168.79204333 Force two-norm initial, final = 9.4049 0.000446945 Force max component initial, final = 8.73005 0.000285934 Final line search alpha, max atom move = 1 0.000285934 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8211 | 0.8211 | 0.8211 | 0.0 | 64.47 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 23.08 Comm | 0.051554 | 0.051554 | 0.051554 | 0.0 | 4.05 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.106 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 279 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354057 -2167.6227 -2167.6227 1536.0885 449.29255 -249.55229 4408.5253 -2167.6227 0 354100 -2167.7039 -2167.7039 29.263252 -12.088659 68.17603 31.702385 -2167.7039 0 354200 -2167.7095 -2167.7095 26.284808 44.140299 1.6162364 33.097889 -2167.7095 0 354300 -2167.7097 -2167.7097 -1.9100676 4.0256089 -2.2302729 -7.5255389 -2167.7097 0 354400 -2167.7098 -2167.7098 2.8338933 0.94832079 -3.58974 11.143099 -2167.7098 0 354500 -2167.7098 -2167.7098 -0.012336297 -1.2200254 -0.21327987 1.3962964 -2167.7098 0 354600 -2167.7098 -2167.7098 -1.480529 -3.663626 1.6647045 -2.4426656 -2167.7098 0 354700 -2167.7098 -2167.7098 -0.096923017 -0.18476523 -0.039165357 -0.066838466 -2167.7098 0 354800 -2167.7098 -2167.7098 0.0074909062 0.0047587404 0.011817496 0.0058964825 -2167.7098 0 354849 -2167.7098 -2167.7098 -0.001455906 -0.0025922899 -0.0021233003 0.00034787227 -2167.7098 0 Loop time of 1.66191 on 1 procs for 792 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 = -2167.62272321 -2167.70976178 -2167.70976178 Force two-norm initial, final = 16.9569 1.92502e-05 Force max component initial, final = 16.5213 9.71874e-06 Final line search alpha, max atom move = 1 9.71874e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 62.05 Neigh | 0.42335 | 0.42335 | 0.42335 | 0.0 | 25.47 Comm | 0.066806 | 0.066806 | 0.066806 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1395 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 406 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354849 -2166.1859 -2166.1859 2029.8283 229.62384 -62.048834 5921.9099 -2166.1859 0 354900 -2166.3244 -2166.3244 -76.593899 43.559189 55.501265 -328.84215 -2166.3244 0 355000 -2166.3314 -2166.3314 179.27274 161.60034 108.69089 267.52699 -2166.3314 0 355100 -2166.3335 -2166.3335 -23.125329 -24.545732 -34.859486 -9.9707693 -2166.3335 0 355200 -2166.3336 -2166.3336 -0.8709931 0.21949625 -1.9355147 -0.89696083 -2166.3336 0 355300 -2166.3337 -2166.3337 -0.43564538 -0.13250676 -0.87495381 -0.29947558 -2166.3337 0 355400 -2166.3337 -2166.3337 1.3163049 -1.1978431 6.5001425 -1.3533846 -2166.3337 0 355500 -2166.3337 -2166.3337 0.17981876 0.031175558 0.46629901 0.041981719 -2166.3337 0 355600 -2166.3337 -2166.3337 -0.04348692 -0.034923015 -0.044062867 -0.051474878 -2166.3337 0 355700 -2166.3337 -2166.3337 0.00074936416 -0.00297786 0.0014699077 0.0037560448 -2166.3337 0 355800 -2166.3337 -2166.3337 0.00010243866 0.00035901954 0.00017725765 -0.00022896121 -2166.3337 0 355862 -2166.3337 -2166.3337 7.4875735e-05 2.341477e-05 9.7902038e-05 0.0001033104 -2166.3337 0 Loop time of 2.08047 on 1 procs for 1013 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 = -2166.18585997 -2166.33365366 -2166.33365366 Force two-norm initial, final = 22.6406 5.43005e-07 Force max component initial, final = 22.2005 3.87265e-07 Final line search alpha, max atom move = 1 3.87265e-07 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3358 | 1.3358 | 1.3358 | 0.0 | 64.21 Neigh | 0.4924 | 0.4924 | 0.4924 | 0.0 | 23.67 Comm | 0.090714 | 0.090714 | 0.090714 | 0.0 | 4.36 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.06 Other | | 0.1601 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 429 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355862 -2164.6758 -2164.6758 2203.5584 -21.668669 74.468732 6557.8752 -2164.6758 0 355900 -2164.84 -2164.84 -185.28952 -711.41015 375.19787 -219.65628 -2164.84 0 356000 -2164.8517 -2164.8517 -42.76224 -15.254474 -25.259213 -87.773032 -2164.8517 0 356100 -2164.8526 -2164.8526 -10.494374 1.3132671 12.392036 -45.188423 -2164.8526 0 356200 -2164.8527 -2164.8527 -5.4682483 -2.8865115 -4.1405761 -9.3776573 -2164.8527 0 356300 -2164.8527 -2164.8527 0.46669521 1.2076766 0.89857835 -0.70616936 -2164.8527 0 356400 -2164.8527 -2164.8527 0.034678903 -0.018682614 0.11940222 0.0033171067 -2164.8527 0 356470 -2164.8527 -2164.8527 0.049058113 0.15948197 -0.020897105 0.0085894725 -2164.8527 0 Loop time of 1.45518 on 1 procs for 608 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 = -2164.6758038 -2164.85273537 -2164.85273537 Force two-norm initial, final = 25.0606 0.000605935 Force max component initial, final = 24.5959 0.000598534 Final line search alpha, max atom move = 1 0.000598534 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.775 | 0.775 | 0.775 | 0.0 | 53.26 Neigh | 0.50938 | 0.50938 | 0.50938 | 0.0 | 35.00 Comm | 0.060329 | 0.060329 | 0.060329 | 0.0 | 4.15 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.1097 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 460 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356470 -2163.2287 -2163.2287 2192.2214 -169.39002 140.12562 6605.9285 -2163.2287 0 356500 -2163.3866 -2163.3866 578.95787 820.57157 590.8818 325.42025 -2163.3866 0 356600 -2163.4039 -2163.4039 25.510923 113.89951 -36.83788 -0.52885677 -2163.4039 0 356700 -2163.4044 -2163.4044 -4.4343393 -3.4234379 -9.8894413 0.0098613511 -2163.4044 0 356800 -2163.4045 -2163.4045 4.6380062 -5.0857669 8.3294695 10.670316 -2163.4045 0 356900 -2163.4045 -2163.4045 -0.21038544 -0.12606272 -0.28032922 -0.22476439 -2163.4045 0 357000 -2163.4045 -2163.4045 0.1277582 -0.20631893 -0.23162562 0.82121915 -2163.4045 0 357100 -2163.4045 -2163.4045 0.095621113 0.48116588 -0.24183472 0.047532186 -2163.4045 0 357200 -2163.4045 -2163.4045 0.028684131 0.023643802 -0.10906442 0.17147301 -2163.4045 0 357300 -2163.4045 -2163.4045 0.0093352091 0.042468761 -0.0693456 0.054882467 -2163.4045 0 357359 -2163.4045 -2163.4045 -0.0010169605 0.0019384754 -0.010069441 0.0050800839 -2163.4045 0 Loop time of 1.55788 on 1 procs for 889 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 = -2163.22867553 -2163.40448509 -2163.40448509 Force two-norm initial, final = 25.2549 4.46105e-05 Force max component initial, final = 24.7889 3.78034e-05 Final line search alpha, max atom move = 1 3.78034e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 65.65 Neigh | 0.34755 | 0.34755 | 0.34755 | 0.0 | 22.31 Comm | 0.063903 | 0.063903 | 0.063903 | 0.0 | 4.10 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.06 Other | | 0.1226 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 375 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357359 -2161.9164 -2161.9164 2032.6161 -280.00115 165.86818 6211.9812 -2161.9164 0 357400 -2162.0603 -2162.0603 34.241425 89.312934 -11.463862 24.875202 -2162.0603 0 357500 -2162.0687 -2162.0687 153.89264 114.44364 249.08272 98.15156 -2162.0687 0 357600 -2162.0702 -2162.0702 -22.67122 10.394529 -84.604496 6.1963056 -2162.0702 0 357700 -2162.0703 -2162.0703 1.0760547 1.4475575 2.7311424 -0.95053578 -2162.0703 0 357800 -2162.0703 -2162.0703 3.4985616 12.81963 1.1043647 -3.4283103 -2162.0703 0 357900 -2162.0703 -2162.0703 -0.014390269 0.096367619 0.25084962 -0.39038805 -2162.0703 0 358000 -2162.0703 -2162.0703 -0.003539689 0.067138404 -0.024698004 -0.053059467 -2162.0703 0 358100 -2162.0703 -2162.0703 -0.00038909569 -0.0060990623 0.0025417283 0.002390047 -2162.0703 0 358200 -2162.0703 -2162.0703 -4.3366249e-06 7.0352755e-06 -4.472567e-06 -1.5572583e-05 -2162.0703 0 358300 -2162.0703 -2162.0703 7.1954119e-08 7.2248135e-08 9.1649994e-08 5.1964229e-08 -2162.0703 0 358400 -2162.0703 -2162.0703 -3.3625261e-08 -5.1483623e-08 -4.9709847e-08 3.1768565e-10 -2162.0703 0 358452 -2162.0703 -2162.0703 2.1161555e-07 4.9944856e-07 1.6065614e-07 -2.5258056e-08 -2162.0703 0 Loop time of 2.09868 on 1 procs for 1093 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 = -2161.91644547 -2162.07028251 -2162.07028251 Force two-norm initial, final = 23.768 1.99825e-09 Force max component initial, final = 23.3229 1.87632e-09 Final line search alpha, max atom move = 1 1.87632e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 64.93 Neigh | 0.4861 | 0.4861 | 0.4861 | 0.0 | 23.16 Comm | 0.079833 | 0.079833 | 0.079833 | 0.0 | 3.80 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.05 Other | | 0.1687 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 466 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358452 -2160.7712 -2160.7712 1816.5911 -326.61739 175.08955 5601.3011 -2160.7712 0 358500 -2160.8899 -2160.8899 -27.996295 -42.917507 -59.569247 18.497868 -2160.8899 0 358600 -2160.8946 -2160.8946 17.729836 28.441288 62.89713 -38.14891 -2160.8946 0 358700 -2160.895 -2160.895 1.5737003 2.4867449 2.6588131 -0.42445707 -2160.895 0 358800 -2160.895 -2160.895 -4.278277 -14.597837 -5.8995115 7.6625176 -2160.895 0 358900 -2160.895 -2160.895 13.574405 6.1948176 18.403022 16.125374 -2160.895 0 359000 -2160.895 -2160.895 -0.055343348 -0.15863183 -0.10011194 0.092713719 -2160.895 0 359100 -2160.895 -2160.895 -0.41554624 2.806414 -3.214962 -0.83809069 -2160.895 0 359200 -2160.895 -2160.895 -0.14171442 -0.18625451 -0.18741515 -0.05147359 -2160.895 0 359300 -2160.895 -2160.895 -1.4371301e-05 5.4139348e-05 -0.0026052574 0.0025080041 -2160.895 0 359303 -2160.895 -2160.895 0.00018379901 -0.00027849303 0.00071594444 0.00011394561 -2160.895 0 Loop time of 2.26713 on 1 procs for 851 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 = -2160.77123008 -2160.89504902 -2160.89504902 Force two-norm initial, final = 21.4453 1.33485e-05 Force max component initial, final = 21.041 2.69054e-06 Final line search alpha, max atom move = 1 2.69054e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2914 | 1.2914 | 1.2914 | 0.0 | 56.96 Neigh | 0.65755 | 0.65755 | 0.65755 | 0.0 | 29.00 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 4.60 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.04 Other | | 0.2127 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 451 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359303 -2159.8025 -2159.8025 1513.3501 -376.56153 137.23168 4779.3802 -2159.8025 0 359400 -2159.8935 -2159.8935 -49.624952 115.25714 -38.659896 -225.4721 -2159.8935 0 359500 -2159.894 -2159.894 30.306405 39.560275 54.858105 -3.4991631 -2159.894 0 359600 -2159.8941 -2159.8941 8.7913573 -10.101126 17.997579 18.477619 -2159.8941 0 359700 -2159.8941 -2159.8941 -2.9043691 -7.1286131 1.5822049 -3.166699 -2159.8941 0 359800 -2159.8941 -2159.8941 -0.71055072 -2.386225 -1.5158912 1.7704641 -2159.8941 0 359900 -2159.8941 -2159.8941 0.37794955 0.45945542 0.81308738 -0.13869414 -2159.8941 0 360000 -2159.8941 -2159.8941 -0.0028802303 -0.0020030233 -0.0015927735 -0.0050448941 -2159.8941 0 360100 -2159.8941 -2159.8941 -0.00044375653 -0.00039384198 -0.00052455794 -0.00041286968 -2159.8941 0 360200 -2159.8941 -2159.8941 -0.00035125856 -8.2612705e-05 -0.00039872559 -0.00057243739 -2159.8941 0 360282 -2159.8941 -2159.8941 -6.7123522e-06 5.8596417e-05 -1.6763893e-05 -6.1969581e-05 -2159.8941 0 Loop time of 1.91095 on 1 procs for 979 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 = -2159.80250391 -2159.89412384 -2159.89412384 Force two-norm initial, final = 18.3281 3.28962e-07 Force max component initial, final = 17.962 2.32893e-07 Final line search alpha, max atom move = 1 2.32893e-07 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 67.35 Neigh | 0.37905 | 0.37905 | 0.37905 | 0.0 | 19.84 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 4.18 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.1638 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360282 -2159.0053 -2159.0053 1246.6997 -342.72351 125.88185 3956.9407 -2159.0053 0 360300 -2159.0592 -2159.0592 -55.962534 13.080243 8.5005409 -189.46838 -2159.0592 0 360400 -2159.0688 -2159.0688 -0.024443362 5.5939502 -0.55564979 -5.1116305 -2159.0688 0 360500 -2159.0688 -2159.0688 -1.0898232 -8.1139794 2.4338441 2.4106657 -2159.0688 0 360600 -2159.0689 -2159.0689 0.049362088 -1.0277313 1.1829965 -0.007178912 -2159.0689 0 360700 -2159.0689 -2159.0689 0.72886361 1.5902642 -0.50918089 1.1055075 -2159.0689 0 360800 -2159.0689 -2159.0689 0.15413504 -0.13380468 0.63026818 -0.034058392 -2159.0689 0 360900 -2159.0689 -2159.0689 -0.21366693 -0.38835486 0.66891815 -0.92156408 -2159.0689 0 361000 -2159.0689 -2159.0689 -0.017766574 -0.046755641 -0.035808433 0.029264351 -2159.0689 0 361100 -2159.0689 -2159.0689 -0.03099217 -0.042424469 -0.049436056 -0.0011159841 -2159.0689 0 361200 -2159.0689 -2159.0689 -0.10979732 -0.22125153 -0.0057652229 -0.10237521 -2159.0689 0 361300 -2159.0689 -2159.0689 -0.003723801 -0.0068104517 -0.00097079023 -0.0033901611 -2159.0689 0 361400 -2159.0689 -2159.0689 -0.00056830339 -7.9471562e-05 0.00058354286 -0.0022089815 -2159.0689 0 361500 -2159.0689 -2159.0689 4.4088904e-07 1.175014e-06 9.3526262e-07 -7.876095e-07 -2159.0689 0 361521 -2159.0689 -2159.0689 -9.705702e-08 -1.2808712e-07 -6.8486432e-08 -9.4597504e-08 -2159.0689 0 Loop time of 2.2825 on 1 procs for 1239 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 = -2159.00526147 -2159.06886222 -2159.06886222 Force two-norm initial, final = 15.1873 9.0704e-10 Force max component initial, final = 14.8772 4.81765e-10 Final line search alpha, max atom move = 1 4.81765e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5937 | 1.5937 | 1.5937 | 0.0 | 69.82 Neigh | 0.39452 | 0.39452 | 0.39452 | 0.0 | 17.28 Comm | 0.088304 | 0.088304 | 0.088304 | 0.0 | 3.87 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.06 Other | | 0.2042 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 360 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361521 -2158.3755 -2158.3755 997.98619 -275.61269 113.69431 3155.8769 -2158.3755 0 361600 -2158.415 -2158.415 -285.23889 -359.26043 -296.72261 -199.73364 -2158.415 0 361700 -2158.4162 -2158.4162 -39.475449 34.157597 -92.838783 -59.745161 -2158.4162 0 361800 -2158.4162 -2158.4162 -1.7086269 -3.0474399 -0.45015763 -1.6282833 -2158.4162 0 361900 -2158.4162 -2158.4162 0.61791041 0.33781772 0.86108399 0.65482951 -2158.4162 0 362000 -2158.4162 -2158.4162 0.051230453 -0.13305725 0.12003033 0.16671828 -2158.4162 0 362068 -2158.4162 -2158.4162 0.111233 0.39937824 -0.083263739 0.017584512 -2158.4162 0 Loop time of 1.14822 on 1 procs for 547 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 = -2158.37553371 -2158.41619605 -2158.41619605 Force two-norm initial, final = 12.1143 0.00156387 Force max component initial, final = 11.8695 0.00150256 Final line search alpha, max atom move = 1 0.00150256 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66351 | 0.66351 | 0.66351 | 0.0 | 57.79 Neigh | 0.34904 | 0.34904 | 0.34904 | 0.0 | 30.40 Comm | 0.048059 | 0.048059 | 0.048059 | 0.0 | 4.19 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.08686 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 314 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362068 -2157.908 -2157.908 729.84097 -225.38683 75.732284 2339.1774 -2157.908 0 362100 -2157.9288 -2157.9288 -61.561887 -260.28358 -9.2761468 84.874067 -2157.9288 0 362200 -2157.9306 -2157.9306 8.0016104 17.250067 22.174202 -15.419437 -2157.9306 0 362300 -2157.9307 -2157.9307 -0.92389713 -2.281012 1.6180752 -2.1087547 -2157.9307 0 362400 -2157.9307 -2157.9307 -5.7435848 -1.8533789 -7.6892819 -7.6880937 -2157.9307 0 362500 -2157.9307 -2157.9307 -0.084871667 -0.33092701 -0.37832981 0.45464182 -2157.9307 0 362600 -2157.9307 -2157.9307 -0.18476963 -0.2680621 -0.52957438 0.2433276 -2157.9307 0 362700 -2157.9307 -2157.9307 0.085330857 -0.070695283 0.12233913 0.20434873 -2157.9307 0 362800 -2157.9307 -2157.9307 0.11105221 0.069856421 0.14473921 0.11856099 -2157.9307 0 362900 -2157.9307 -2157.9307 0.0051245116 0.061590804 -0.031785603 -0.014431666 -2157.9307 0 362909 -2157.9307 -2157.9307 -0.086805052 -0.12387167 -0.030708174 -0.10583531 -2157.9307 0 Loop time of 1.68874 on 1 procs for 841 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 = -2157.90803364 -2157.9307356 -2157.9307356 Force two-norm initial, final = 8.98649 0.000638184 Force max component initial, final = 8.80033 0.000466133 Final line search alpha, max atom move = 1 0.000466133 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 63.89 Neigh | 0.37622 | 0.37622 | 0.37622 | 0.0 | 22.28 Comm | 0.06517 | 0.06517 | 0.06517 | 0.0 | 3.86 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1672 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 308 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362909 -2157.5967 -2157.5967 476.48661 -171.03086 45.921591 1554.5691 -2157.5967 0 363000 -2157.6067 -2157.6067 -17.710433 -34.402799 -28.331118 9.6026179 -2157.6067 0 363100 -2157.6068 -2157.6068 -5.1956147 -7.0941018 -9.5853465 1.0926041 -2157.6068 0 363200 -2157.6069 -2157.6069 0.070433697 0.52855351 -1.0356739 0.71842144 -2157.6069 0 363300 -2157.6069 -2157.6069 0.10741245 -0.014141313 -0.011912691 0.34829135 -2157.6069 0 363302 -2157.6069 -2157.6069 -0.0062093319 0.060141283 0.09125975 -0.17002903 -2157.6069 0 Loop time of 0.804068 on 1 procs for 393 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 = -2157.59669713 -2157.60685256 -2157.60685256 Force two-norm initial, final = 5.97975 0.000925993 Force max component initial, final = 5.84978 0.000639812 Final line search alpha, max atom move = 1 0.000639812 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46227 | 0.46227 | 0.46227 | 0.0 | 57.49 Neigh | 0.24612 | 0.24612 | 0.24612 | 0.0 | 30.61 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 4.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.06 Other | | 0.06008 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 246 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363302 -2157.438 -2157.438 284.10819 -32.088633 57.713728 826.69949 -2157.438 0 363400 -2157.4408 -2157.4408 -1.4014744 4.1465972 6.7102125 -15.061233 -2157.4408 0 363500 -2157.4408 -2157.4408 0.19432076 0.23484695 0.15661483 0.19150049 -2157.4408 0 363600 -2157.4408 -2157.4408 -0.32422718 -0.34355676 -0.08542419 -0.5437006 -2157.4408 0 363700 -2157.4408 -2157.4408 -0.019763331 -0.056071154 -0.028018558 0.024799719 -2157.4408 0 363800 -2157.4408 -2157.4408 0.055921315 0.020918947 0.054068185 0.092776812 -2157.4408 0 363900 -2157.4408 -2157.4408 5.6132701e-06 5.6695649e-06 1.591188e-05 -4.7416345e-06 -2157.4408 0 363987 -2157.4408 -2157.4408 -4.7315184e-06 -7.3833794e-06 -1.5925561e-05 9.1143848e-06 -2157.4408 0 Loop time of 1.36066 on 1 procs for 685 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 = -2157.4380363 -2157.44082684 -2157.44082684 Force two-norm initial, final = 3.1668 7.4661e-08 Force max component initial, final = 3.11128 5.99403e-08 Final line search alpha, max atom move = 1 5.99403e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 74.31 Neigh | 0.18617 | 0.18617 | 0.18617 | 0.0 | 13.68 Comm | 0.047222 | 0.047222 | 0.047222 | 0.0 | 3.47 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1153 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363987 -2157.4314 -2157.4314 0.9378995 -22.271862 -2.5254361 27.610996 -2157.4314 0 364000 -2157.4314 -2157.4314 -0.65752396 -1.6921863 -1.2738125 0.99342687 -2157.4314 0 364100 -2157.4314 -2157.4314 -0.58629041 -1.1444975 0.052918768 -0.66729249 -2157.4314 0 364200 -2157.4314 -2157.4314 -0.17719129 -0.072530562 -0.37875784 -0.080285481 -2157.4314 0 364300 -2157.4314 -2157.4314 -0.016459681 -0.039458318 0.027647471 -0.037568196 -2157.4314 0 364400 -2157.4314 -2157.4314 0.0015405941 -0.001138213 0.0026111191 0.0031488761 -2157.4314 0 364500 -2157.4314 -2157.4314 5.531849e-08 -9.2159924e-08 1.2368669e-07 1.344287e-07 -2157.4314 0 364548 -2157.4314 -2157.4314 -8.2729388e-08 2.3952455e-06 -1.6343478e-07 -2.4799989e-06 -2157.4314 0 Loop time of 0.834013 on 1 procs for 561 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 = -2157.43138191 -2157.43138974 -2157.43138974 Force two-norm initial, final = 0.137534 1.30123e-08 Force max component initial, final = 0.103923 9.33425e-09 Final line search alpha, max atom move = 1 9.33425e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69079 | 0.69079 | 0.69079 | 0.0 | 82.83 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 3.33 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 3.56 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.08499 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 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 : 364548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364548 -2157.5755 -2157.5755 -205.51446 73.557101 -22.277696 -667.82278 -2157.5755 0 364600 -2157.5774 -2157.5774 5.9807193 3.7202817 8.5419453 5.6799309 -2157.5774 0 364700 -2157.5775 -2157.5775 1.6875589 5.5377289 0.44542236 -0.9204744 -2157.5775 0 364800 -2157.5775 -2157.5775 1.5889603 0.14158664 3.2259186 1.3993757 -2157.5775 0 364900 -2157.5775 -2157.5775 -0.15388335 -0.11496905 -0.096548203 -0.2501328 -2157.5775 0 365000 -2157.5775 -2157.5775 1.1502678 1.6520422 -0.92786093 2.7266222 -2157.5775 0 365100 -2157.5775 -2157.5775 -0.074024057 0.11632579 0.15027985 -0.48867782 -2157.5775 0 365200 -2157.5775 -2157.5775 0.23415334 -0.082571252 0.49259001 0.29244127 -2157.5775 0 365300 -2157.5775 -2157.5775 -0.0058469997 0.032775727 -0.02780327 -0.022513456 -2157.5775 0 365330 -2157.5775 -2157.5775 -0.014161217 -0.24399068 0.075726547 0.12578048 -2157.5775 0 Loop time of 1.42718 on 1 procs for 782 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.57548038 -2157.57746849 -2157.57746849 Force two-norm initial, final = 2.56973 0.00114728 Force max component initial, final = 2.51357 0.000918272 Final line search alpha, max atom move = 1 0.000918272 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9913 | 0.9913 | 0.9913 | 0.0 | 69.46 Neigh | 0.25303 | 0.25303 | 0.25303 | 0.0 | 17.73 Comm | 0.056416 | 0.056416 | 0.056416 | 0.0 | 3.95 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1254 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365330 -2157.8721 -2157.8721 -412.08984 162.23942 -29.526686 -1368.9823 -2157.8721 0 365400 -2157.8803 -2157.8803 -46.886397 79.649515 -127.82077 -92.487931 -2157.8803 0 365500 -2157.8805 -2157.8805 -29.526976 -28.146083 -42.574856 -17.85999 -2157.8805 0 365600 -2157.8805 -2157.8805 0.84797519 0.45508779 0.92464379 1.164194 -2157.8805 0 365700 -2157.8805 -2157.8805 0.018567168 -0.066517158 0.0089604266 0.11325824 -2157.8805 0 365800 -2157.8805 -2157.8805 -0.0090865857 -0.041455821 0.063228991 -0.049032928 -2157.8805 0 365814 -2157.8805 -2157.8805 0.16597437 0.49457076 0.12776856 -0.12441621 -2157.8805 0 Loop time of 0.975923 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 = -2157.87205499 -2157.88054835 -2157.88054835 Force two-norm initial, final = 5.27043 0.00201195 Force max component initial, final = 5.15227 0.00186108 Final line search alpha, max atom move = 1 0.00186108 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59729 | 0.59729 | 0.59729 | 0.0 | 61.20 Neigh | 0.2558 | 0.2558 | 0.2558 | 0.0 | 26.21 Comm | 0.042118 | 0.042118 | 0.042118 | 0.0 | 4.32 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.08003 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 242 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365814 -2158.3246 -2158.3246 -652.69137 177.15276 -68.630301 -2066.5966 -2158.3246 0 365900 -2158.344 -2158.344 -4.5967667 -0.083109292 -3.8198275 -9.8873631 -2158.344 0 366000 -2158.3442 -2158.3442 6.7634633 6.1470471 18.78768 -4.6443371 -2158.3442 0 366100 -2158.3442 -2158.3442 0.32640009 0.060474542 0.43438707 0.48433866 -2158.3442 0 366200 -2158.3442 -2158.3442 0.80669303 1.5461901 0.94456857 -0.070679617 -2158.3442 0 366300 -2158.3442 -2158.3442 0.12372374 0.24918881 -0.22760169 0.3495841 -2158.3442 0 366400 -2158.3442 -2158.3442 0.055032966 -0.16826192 0.16129904 0.17206178 -2158.3442 0 366500 -2158.3442 -2158.3442 0.045468267 0.038864424 -0.029474426 0.1270148 -2158.3442 0 366600 -2158.3442 -2158.3442 0.059487909 0.16365247 -0.067254251 0.082065506 -2158.3442 0 366608 -2158.3442 -2158.3442 0.012292305 0.089148745 -0.1366378 0.084365965 -2158.3442 0 Loop time of 1.47407 on 1 procs for 794 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.32457744 -2158.34424126 -2158.34424126 Force two-norm initial, final = 7.9321 0.000698026 Force max component initial, final = 7.77676 0.000514082 Final line search alpha, max atom move = 1 0.000514082 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98448 | 0.98448 | 0.98448 | 0.0 | 66.79 Neigh | 0.30089 | 0.30089 | 0.30089 | 0.0 | 20.41 Comm | 0.060181 | 0.060181 | 0.060181 | 0.0 | 4.08 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.1274 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 312 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366608 -2158.9386 -2158.9386 -868.28068 232.94751 -99.229191 -2738.5604 -2158.9386 0 366700 -2158.9729 -2158.9729 -73.196698 3.8525137 6.8079465 -230.25056 -2158.9729 0 366800 -2158.9738 -2158.9738 -2.9465295 -6.6609523 -13.65395 11.475314 -2158.9738 0 366900 -2158.9738 -2158.9738 -0.0079500403 -0.18035538 -0.076838843 0.2333441 -2158.9738 0 367000 -2158.9738 -2158.9738 -0.46668144 -0.19304881 0.79785379 -2.0048493 -2158.9738 0 367100 -2158.9738 -2158.9738 -0.446578 -0.38638455 -1.0485229 0.095173404 -2158.9738 0 367200 -2158.9738 -2158.9738 0.24719846 0.25766086 0.059226205 0.42470831 -2158.9738 0 367300 -2158.9738 -2158.9738 0.17075148 0.30384893 0.11003876 0.098366741 -2158.9738 0 367400 -2158.9738 -2158.9738 -0.0022296555 -0.0024299217 -0.00046946381 -0.0037895812 -2158.9738 0 367500 -2158.9738 -2158.9738 -4.3989653e-06 1.8155916e-05 -4.8799463e-05 1.7446651e-05 -2158.9738 0 367600 -2158.9738 -2158.9738 -2.6821599e-07 2.5204873e-06 1.7096846e-06 -5.0348199e-06 -2158.9738 0 367700 -2158.9738 -2158.9738 -3.7509591e-08 -5.1452205e-08 -2.0855169e-08 -4.02214e-08 -2158.9738 0 367719 -2158.9738 -2158.9738 -1.3607919e-09 -2.2270301e-09 -2.9868274e-08 2.8012929e-08 -2158.9738 0 Loop time of 2.26123 on 1 procs for 1111 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 = -2158.93855545 -2158.97382654 -2158.97382654 Force two-norm initial, final = 10.5113 1.74606e-10 Force max component initial, final = 10.3033 1.12345e-10 Final line search alpha, max atom move = 1 1.12345e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 68.49 Neigh | 0.44376 | 0.44376 | 0.44376 | 0.0 | 19.62 Comm | 0.082064 | 0.082064 | 0.082064 | 0.0 | 3.63 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.06 Other | | 0.1851 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 342 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367719 -2159.7193 -2159.7193 -1076.179 268.69739 -108.13444 -3389.1001 -2159.7193 0 367800 -2159.7727 -2159.7727 -71.684157 8.4950365 -172.18684 -51.360665 -2159.7727 0 367900 -2159.7744 -2159.7744 -12.865573 -4.9119378 -16.077188 -17.607593 -2159.7744 0 368000 -2159.7745 -2159.7745 -19.213182 -19.101968 -25.041634 -13.495942 -2159.7745 0 368100 -2159.7745 -2159.7745 3.8211254 8.1084622 -2.9099277 6.2648417 -2159.7745 0 368200 -2159.7745 -2159.7745 0.70302666 1.3903453 0.43696508 0.28176962 -2159.7745 0 368300 -2159.7745 -2159.7745 -0.31574547 -0.75688018 -0.15389794 -0.036458298 -2159.7745 0 368394 -2159.7745 -2159.7745 0.060808559 0.026353554 -0.00025522871 0.15632735 -2159.7745 0 Loop time of 1.74438 on 1 procs for 675 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 = -2159.71929118 -2159.77449206 -2159.77449206 Force two-norm initial, final = 12.9996 0.0007338 Force max component initial, final = 12.7473 0.000587989 Final line search alpha, max atom move = 1 0.000587989 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 60.27 Neigh | 0.48162 | 0.48162 | 0.48162 | 0.0 | 27.61 Comm | 0.06399 | 0.06399 | 0.06399 | 0.0 | 3.67 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.04 Other | | 0.1466 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368394 -2160.6713 -2160.6713 -1292.5722 275.99446 -139.35273 -4014.3583 -2160.6713 0 368400 -2160.7235 -2160.7235 288.09919 463.77696 436.9632 -36.442588 -2160.7235 0 368500 -2160.7484 -2160.7484 -81.616939 -126.67861 -105.04583 -13.126378 -2160.7484 0 368600 -2160.7503 -2160.7503 -9.0901196 -21.989576 -5.3780675 0.097285206 -2160.7503 0 368700 -2160.7504 -2160.7504 -6.4430731 -12.011187 0.40906268 -7.7270949 -2160.7504 0 368800 -2160.7504 -2160.7504 2.177855 0.32232038 4.1331518 2.0780929 -2160.7504 0 368900 -2160.7504 -2160.7504 0.053781453 0.14338964 -0.022423129 0.04037785 -2160.7504 0 369000 -2160.7504 -2160.7504 0.059999668 0.082003772 0.065177197 0.032818034 -2160.7504 0 369100 -2160.7504 -2160.7504 0.016581365 0.021325696 0.022742661 0.0056757378 -2160.7504 0 369200 -2160.7504 -2160.7504 0.0011365535 0.00081243192 0.0018326268 0.00076460164 -2160.7504 0 369300 -2160.7504 -2160.7504 -0.00020140832 -0.0015338957 0.0008752437 5.4427083e-05 -2160.7504 0 369400 -2160.7504 -2160.7504 1.6484206e-05 1.2754014e-05 2.3018688e-05 1.3679916e-05 -2160.7504 0 369500 -2160.7504 -2160.7504 3.0455579e-07 2.0002881e-07 5.1144025e-07 2.0219831e-07 -2160.7504 0 369520 -2160.7504 -2160.7504 8.9592003e-08 1.4767009e-06 -7.1796178e-08 -1.1361287e-06 -2160.7504 0 Loop time of 2.2603 on 1 procs for 1126 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 = -2160.67128862 -2160.75037938 -2160.75037938 Force two-norm initial, final = 15.3862 7.03031e-09 Force max component initial, final = 15.0939 5.54981e-09 Final line search alpha, max atom move = 1 5.54981e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 66.08 Neigh | 0.47888 | 0.47888 | 0.47888 | 0.0 | 21.19 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 4.54 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.06 Other | | 0.1835 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 406 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369520 -2161.7959 -2161.7959 -1493.1664 262.95277 -161.75787 -4580.6941 -2161.7959 0 369600 -2161.8959 -2161.8959 109.42379 322.57542 -9.4815872 15.177541 -2161.8959 0 369700 -2161.9008 -2161.9008 -32.561993 -17.475444 -128.34776 48.137226 -2161.9008 0 369800 -2161.9011 -2161.9011 17.33251 30.026178 22.735319 -0.7639674 -2161.9011 0 369900 -2161.9012 -2161.9012 0.48111989 -4.2041446 3.4756239 2.1718804 -2161.9012 0 370000 -2161.9012 -2161.9012 2.8457354 0.89769206 1.5348911 6.1046231 -2161.9012 0 370100 -2161.9012 -2161.9012 0.59354876 1.1783581 1.9870848 -1.3847966 -2161.9012 0 370200 -2161.9012 -2161.9012 -1.0960506 -1.5822037 -2.3102413 0.60429321 -2161.9012 0 370300 -2161.9012 -2161.9012 0.2587616 0.59917641 -0.023035307 0.20014371 -2161.9012 0 370400 -2161.9012 -2161.9012 0.062104533 0.16398172 -0.052971304 0.075303187 -2161.9012 0 370500 -2161.9012 -2161.9012 -0.016532463 0.021499581 -0.027690371 -0.043406598 -2161.9012 0 370600 -2161.9012 -2161.9012 -0.00062878991 -0.00052488622 -0.00073425904 -0.00062722445 -2161.9012 0 370644 -2161.9012 -2161.9012 -0.00024914258 0.0008498699 -0.002560767 0.0009634694 -2161.9012 0 Loop time of 2.70719 on 1 procs for 1124 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 = -2161.79587844 -2161.90122593 -2161.90122593 Force two-norm initial, final = 17.5437 1.08244e-05 Force max component initial, final = 17.2163 9.62056e-06 Final line search alpha, max atom move = 1 9.62056e-06 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 64.58 Neigh | 0.59086 | 0.59086 | 0.59086 | 0.0 | 21.83 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 4.05 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.05 Other | | 0.2566 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 558 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370644 -2163.0816 -2163.0816 -1687.0565 219.65452 -143.55648 -5137.2676 -2163.0816 0 370700 -2163.2065 -2163.2065 36.320283 46.48758 44.976404 17.496865 -2163.2065 0 370800 -2163.2135 -2163.2135 -72.506593 -17.538353 -49.017187 -150.96424 -2163.2135 0 370900 -2163.2137 -2163.2137 -13.763392 -3.5320487 -19.671772 -18.086354 -2163.2137 0 371000 -2163.2137 -2163.2137 0.71506526 2.2586538 -0.98415334 0.87069535 -2163.2137 0 371100 -2163.2137 -2163.2137 -0.21443863 -0.6060925 0.21511828 -0.25234169 -2163.2137 0 371200 -2163.2137 -2163.2137 1.4278464 -1.7295418 4.3099479 1.703133 -2163.2137 0 371300 -2163.2137 -2163.2137 -1.8684163 -2.2645469 -2.3473327 -0.99336945 -2163.2137 0 371400 -2163.2137 -2163.2137 0.072666803 0.0573108 0.29039877 -0.12970916 -2163.2137 0 371500 -2163.2137 -2163.2137 -0.18956362 -0.21472168 -0.1410932 -0.212876 -2163.2137 0 371600 -2163.2137 -2163.2137 0.025147361 0.021122135 0.018731342 0.035588606 -2163.2137 0 371700 -2163.2137 -2163.2137 0.002738634 -0.0025531782 0.008709748 0.0020593323 -2163.2137 0 371800 -2163.2137 -2163.2137 -0.00069045986 -0.00085092322 -0.0013047335 8.4277119e-05 -2163.2137 0 371900 -2163.2137 -2163.2137 -2.88698e-05 -6.4467671e-07 -9.8961634e-05 1.299691e-05 -2163.2137 0 372000 -2163.2137 -2163.2137 6.4183569e-07 5.0422413e-07 7.4918545e-07 6.7209748e-07 -2163.2137 0 372100 -2163.2137 -2163.2137 -3.480841e-08 5.4557623e-10 8.920833e-09 -1.1389164e-07 -2163.2137 0 372103 -2163.2137 -2163.2137 2.957091e-08 1.5153496e-09 1.1092331e-07 -2.3725926e-08 -2163.2137 0 Loop time of 2.82031 on 1 procs for 1459 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 = -2163.08163081 -2163.21371238 -2163.21371238 Force two-norm initial, final = 19.645 4.31903e-10 Force max component initial, final = 19.2992 4.16516e-10 Final line search alpha, max atom move = 1 4.16516e-10 Iterations, force evaluations = 1459 2918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8998 | 1.8998 | 1.8998 | 0.0 | 67.36 Neigh | 0.54237 | 0.54237 | 0.54237 | 0.0 | 19.23 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 4.30 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.05 Other | | 0.2549 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 471 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372103 -2164.4977 -2164.4977 -1772.3642 149.31769 -117.12987 -5349.2804 -2164.4977 0 372200 -2164.6435 -2164.6435 -266.4123 -388.14984 -263.1635 -147.92357 -2164.6435 0 372300 -2164.6478 -2164.6478 -151.49968 -47.724261 -206.89081 -199.88398 -2164.6478 0 372400 -2164.6479 -2164.6479 -25.395058 -34.795013 -31.565573 -9.8245887 -2164.6479 0 372500 -2164.648 -2164.648 0.32878315 0.29944184 0.33338417 0.35352343 -2164.648 0 372600 -2164.648 -2164.648 0.2683569 0.35099184 0.35461985 0.099458989 -2164.648 0 372700 -2164.648 -2164.648 -0.18283131 -0.047272583 -0.33394779 -0.16727355 -2164.648 0 372800 -2164.648 -2164.648 0.012410859 0.037661964 -0.026498092 0.026068705 -2164.648 0 372860 -2164.648 -2164.648 -0.019045814 -0.050483885 0.013001611 -0.019655167 -2164.648 0 Loop time of 1.59151 on 1 procs for 757 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 = -2164.49774459 -2164.64796981 -2164.64796981 Force two-norm initial, final = 20.453 0.000320087 Force max component initial, final = 20.0853 0.000189435 Final line search alpha, max atom move = 1 0.000189435 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 66.83 Neigh | 0.3355 | 0.3355 | 0.3355 | 0.0 | 21.08 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 3.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.05 Other | | 0.1322 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 350 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372860 -2165.9726 -2165.9726 -1797.2973 38.209411 -60.739114 -5369.3623 -2165.9726 0 372900 -2166.1124 -2166.1124 34.675163 26.824545 410.06042 -332.85947 -2166.1124 0 373000 -2166.1252 -2166.1252 45.339047 302.33324 -100.24065 -66.075455 -2166.1252 0 373100 -2166.1271 -2166.1271 58.302462 41.292557 17.537447 116.07738 -2166.1271 0 373200 -2166.1272 -2166.1272 -1.1890519 -1.198842 -1.4360791 -0.93223453 -2166.1272 0 373300 -2166.1272 -2166.1272 -14.02755 -20.631956 -26.975363 5.5246686 -2166.1272 0 373400 -2166.1272 -2166.1272 -1.7000906 -0.98571931 -1.106093 -3.0084596 -2166.1272 0 373500 -2166.1272 -2166.1272 0.20811825 0.026279473 0.21892868 0.37914659 -2166.1272 0 373600 -2166.1272 -2166.1272 0.20521053 0.41435184 0.10555104 0.095728717 -2166.1272 0 373700 -2166.1272 -2166.1272 -0.0012022855 -0.0020101008 -0.0010335116 -0.00056324415 -2166.1272 0 373800 -2166.1272 -2166.1272 -0.00014356306 -0.00032702367 -0.00011417606 1.0510541e-05 -2166.1272 0 373900 -2166.1272 -2166.1272 -6.6036377e-05 -8.6945075e-05 3.0028746e-06 -0.00011416693 -2166.1272 0 374000 -2166.1272 -2166.1272 -2.4464054e-06 -1.633713e-06 -3.1922466e-06 -2.5132565e-06 -2166.1272 0 374040 -2166.1272 -2166.1272 -3.8524469e-08 5.2222343e-08 7.3742777e-09 -1.7517003e-07 -2166.1272 0 Loop time of 2.41075 on 1 procs for 1180 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 = -2165.97258542 -2166.12719089 -2166.12719089 Force two-norm initial, final = 20.5194 1.07054e-09 Force max component initial, final = 20.1501 6.57423e-10 Final line search alpha, max atom move = 1 6.57423e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5732 | 1.5732 | 1.5732 | 0.0 | 65.26 Neigh | 0.54001 | 0.54001 | 0.54001 | 0.0 | 22.40 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 4.50 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.05 Other | | 0.1875 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 484 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374040 -2167.3888 -2167.3888 -1696.4417 -133.06313 24.01044 -4980.2725 -2167.3888 0 374100 -2167.5194 -2167.5194 -21.050171 -33.568943 -14.194808 -15.386762 -2167.5194 0 374200 -2167.5227 -2167.5227 4.1148092 12.767683 1.74254 -2.1657957 -2167.5227 0 374300 -2167.5228 -2167.5228 1.0747559 2.1107546 -0.51534698 1.6288601 -2167.5228 0 374400 -2167.5228 -2167.5228 -1.2615774 4.9689117 -8.2331515 -0.52049238 -2167.5228 0 374500 -2167.5229 -2167.5229 10.955254 12.144353 7.7961341 12.925276 -2167.5229 0 374600 -2167.5229 -2167.5229 -0.040688729 0.40830506 -0.38582524 -0.14454601 -2167.5229 0 374700 -2167.5229 -2167.5229 -0.13936548 0.20491217 -0.36220857 -0.26080005 -2167.5229 0 374800 -2167.5229 -2167.5229 -0.11105815 -1.1091463 0.067231397 0.7087405 -2167.5229 0 374887 -2167.5229 -2167.5229 -0.051100267 0.13275957 -0.045016995 -0.24104337 -2167.5229 0 Loop time of 1.68963 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.38875625 -2167.52285192 -2167.52285192 Force two-norm initial, final = 19.0373 0.00122911 Force max component initial, final = 18.6802 0.000904194 Final line search alpha, max atom move = 1 0.000904194 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 60.80 Neigh | 0.45631 | 0.45631 | 0.45631 | 0.0 | 27.01 Comm | 0.072511 | 0.072511 | 0.072511 | 0.0 | 4.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1324 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 458 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374887 -2168.5654 -2168.5654 -1380.3245 -348.17213 205.02406 -3997.8254 -2168.5654 0 374900 -2168.6355 -2168.6355 150.4357 198.79092 185.39245 67.123721 -2168.6355 0 375000 -2168.6502 -2168.6502 -153.13788 -41.060346 -137.88911 -280.46418 -2168.6502 0 375100 -2168.6518 -2168.6518 1.8873437 -6.4283675 2.3006578 9.7897409 -2168.6518 0 375200 -2168.6518 -2168.6518 0.2309575 0.012918967 -0.019475292 0.69942884 -2168.6518 0 375300 -2168.6518 -2168.6518 -3.3386324 -0.16500127 -4.4834059 -5.3674901 -2168.6518 0 375400 -2168.6518 -2168.6518 -1.3560417 -2.3458538 -1.6526938 -0.069577363 -2168.6518 0 375500 -2168.6518 -2168.6518 -0.33071407 -0.53828776 -0.15955353 -0.29430094 -2168.6518 0 375600 -2168.6518 -2168.6518 -0.019040859 -0.027037504 -0.034580721 0.0044956485 -2168.6518 0 375700 -2168.6518 -2168.6518 -0.0001202009 0.00020301481 0.00025372263 -0.00081734013 -2168.6518 0 375800 -2168.6518 -2168.6518 -1.9801462e-06 -3.5287273e-06 9.545626e-06 -1.1957337e-05 -2168.6518 0 375900 -2168.6518 -2168.6518 -3.5914756e-08 -6.567193e-07 1.1717571e-06 -6.2278204e-07 -2168.6518 0 376000 -2168.6518 -2168.6518 1.0449135e-07 1.6573302e-07 5.5085194e-09 1.4223251e-07 -2168.6518 0 376047 -2168.6518 -2168.6518 3.3188941e-09 -9.7767103e-09 4.5827102e-09 1.5150682e-08 -2168.6518 0 Loop time of 2.40461 on 1 procs for 1160 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 = -2168.56539841 -2168.65181676 -2168.65181676 Force two-norm initial, final = 15.3536 8.12882e-11 Force max component initial, final = 14.9882 5.68058e-11 Final line search alpha, max atom move = 1 5.68058e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 68.66 Neigh | 0.4318 | 0.4318 | 0.4318 | 0.0 | 17.96 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 4.33 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.05 Other | | 0.2161 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 425 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376047 -2169.2926 -2169.2926 -842.822 -558.01245 412.08397 -2382.5375 -2169.2926 0 376100 -2169.3212 -2169.3212 36.322948 219.31663 -267.06984 156.72205 -2169.3212 0 376200 -2169.3227 -2169.3227 -29.758607 -12.339736 -15.568793 -61.367294 -2169.3227 0 376300 -2169.3228 -2169.3228 1.0164262 -4.8317348 -6.375124 14.256137 -2169.3228 0 376400 -2169.3228 -2169.3228 2.0670928 1.0132106 7.4651162 -2.2770484 -2169.3228 0 376500 -2169.3228 -2169.3228 -1.546854 -1.4758408 -0.79216967 -2.3725516 -2169.3228 0 376600 -2169.3228 -2169.3228 0.20065865 0.43230166 -0.5764831 0.7461574 -2169.3228 0 376700 -2169.3228 -2169.3228 -0.029386112 0.12749226 -0.20815002 -0.0075005803 -2169.3228 0 376800 -2169.3228 -2169.3228 0.0038962045 0.011705469 0.0084127167 -0.008429572 -2169.3228 0 376900 -2169.3228 -2169.3228 0.0020855659 0.003799969 0.0028876223 -0.00043089371 -2169.3228 0 377000 -2169.3228 -2169.3228 0.00075010624 0.0017310418 0.0013564164 -0.00083713945 -2169.3228 0 377100 -2169.3228 -2169.3228 0.00061493181 0.00084821444 0.00081024017 0.00018634082 -2169.3228 0 377200 -2169.3228 -2169.3228 -9.6311268e-07 -8.6514556e-06 6.2420733e-06 -4.7995568e-07 -2169.3228 0 377237 -2169.3228 -2169.3228 1.016602e-06 3.3825511e-07 1.4593611e-06 1.2521897e-06 -2169.3228 0 Loop time of 3.70701 on 1 procs for 1190 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 = -2169.29259422 -2169.32280927 -2169.32280927 Force two-norm initial, final = 9.47166 7.34223e-09 Force max component initial, final = 8.92912 5.46781e-09 Final line search alpha, max atom move = 1 5.46781e-09 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4106 | 2.4106 | 2.4106 | 0.0 | 65.03 Neigh | 0.75739 | 0.75739 | 0.75739 | 0.0 | 20.43 Comm | 0.17547 | 0.17547 | 0.17547 | 0.0 | 4.73 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.48 Other | | 0.3454 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 404 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377237 -2169.4263 -2169.4263 -175.08469 -774.07884 627.9767 -379.15193 -2169.4263 0 377300 -2169.4272 -2169.4272 1.3491848 1.930856 0.85729703 1.2594013 -2169.4272 0 377400 -2169.4272 -2169.4272 0.09172936 -0.021899402 0.17328929 0.12379819 -2169.4272 0 377500 -2169.4272 -2169.4272 0.22438638 1.2319804 -0.050816638 -0.50800463 -2169.4272 0 377524 -2169.4272 -2169.4272 -0.0012343569 0.14261127 0.18940927 -0.33572361 -2169.4272 0 Loop time of 0.81475 on 1 procs for 287 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 = -2169.42625372 -2169.42721094 -2169.42721094 Force two-norm initial, final = 4.00512 0.001591 Force max component initial, final = 2.90044 0.00125794 Final line search alpha, max atom move = 1 0.00125794 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48793 | 0.48793 | 0.48793 | 0.0 | 59.89 Neigh | 0.24315 | 0.24315 | 0.24315 | 0.0 | 29.84 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 3.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.04 Other | | 0.05498 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377524 -2168.9918 -2168.9918 553.93165 -828.71598 824.83813 1665.6728 -2168.9918 0 377600 -2169.0052 -2169.0052 -32.297058 -55.59486 -13.181298 -28.115017 -2169.0052 0 377700 -2169.0057 -2169.0057 48.528746 38.502763 47.805859 59.277617 -2169.0057 0 377800 -2169.0057 -2169.0057 -2.539588 -17.546712 -5.9495664 15.877514 -2169.0057 0 377900 -2169.0057 -2169.0057 0.11285724 0.112723 0.65008719 -0.42423847 -2169.0057 0 378000 -2169.0057 -2169.0057 0.0031075758 0.0097492732 -0.00055326784 0.00012672192 -2169.0057 0 378100 -2169.0057 -2169.0057 0.00014822493 0.0028450783 -0.0036635934 0.0012631899 -2169.0057 0 378200 -2169.0057 -2169.0057 -1.1221656e-06 -0.0001105213 0.00023572258 -0.00012856778 -2169.0057 0 378300 -2169.0057 -2169.0057 -1.066368e-05 -3.2744598e-05 1.9883523e-05 -1.9129964e-05 -2169.0057 0 378355 -2169.0057 -2169.0057 3.4067501e-08 8.3792304e-08 1.3741505e-08 4.6686941e-09 -2169.0057 0 Loop time of 1.84447 on 1 procs for 831 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 = -2168.99184673 -2169.00567315 -2169.00567315 Force two-norm initial, final = 7.72734 4.01293e-10 Force max component initial, final = 6.24096 3.14048e-10 Final line search alpha, max atom move = 1 3.14048e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 65.46 Neigh | 0.38144 | 0.38144 | 0.38144 | 0.0 | 20.68 Comm | 0.073092 | 0.073092 | 0.073092 | 0.0 | 3.96 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.1812 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 333 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378355 -2168.1704 -2168.1704 1065.5555 -886.79734 927.03126 3156.4326 -2168.1704 0 378400 -2168.2146 -2168.2146 1.9524387 -5.490549 -18.563096 29.910962 -2168.2146 0 378500 -2168.2172 -2168.2172 -20.364028 -46.21643 7.0744196 -21.950073 -2168.2172 0 378600 -2168.2172 -2168.2172 1.6501324 -3.4116168 -1.2620191 9.6240331 -2168.2172 0 378700 -2168.2172 -2168.2172 -2.4166794 -5.4384979 4.933412 -6.7449522 -2168.2172 0 378800 -2168.2172 -2168.2172 0.53199949 -0.200357 -0.7175681 2.5139236 -2168.2172 0 378900 -2168.2172 -2168.2172 -0.32457157 1.348988 -2.0343067 -0.288396 -2168.2172 0 379000 -2168.2172 -2168.2172 0.043117157 0.028209999 0.83407285 -0.73293138 -2168.2172 0 379100 -2168.2172 -2168.2172 -0.33964105 -0.39671161 -0.44204358 -0.18016797 -2168.2172 0 379200 -2168.2172 -2168.2172 0.00028535288 0.070900961 -0.045324443 -0.024720459 -2168.2172 0 379300 -2168.2172 -2168.2172 0.02382273 0.0024858265 0.041410993 0.02757137 -2168.2172 0 379400 -2168.2172 -2168.2172 -0.043965871 0.030126067 -0.085305462 -0.07671822 -2168.2172 0 379500 -2168.2172 -2168.2172 0.028546567 0.023556662 0.042880175 0.019202866 -2168.2172 0 379600 -2168.2172 -2168.2172 8.0631564e-05 -0.00065382199 0.0012974159 -0.00040169921 -2168.2172 0 379700 -2168.2172 -2168.2172 0.00015273164 -0.00024533047 0.00038259046 0.00032093493 -2168.2172 0 379800 -2168.2172 -2168.2172 -1.952867e-07 2.216297e-06 2.0771544e-06 -4.8793115e-06 -2168.2172 0 379886 -2168.2172 -2168.2172 -3.7692284e-08 -3.4489442e-08 -4.9733589e-08 -2.885382e-08 -2168.2172 0 Loop time of 3.08172 on 1 procs for 1531 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 = -2168.17038781 -2168.21723032 -2168.21723032 Force two-norm initial, final = 12.9879 3.96086e-10 Force max component initial, final = 11.828 1.86389e-10 Final line search alpha, max atom move = 1 1.86389e-10 Iterations, force evaluations = 1531 3062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2041 | 2.2041 | 2.2041 | 0.0 | 71.52 Neigh | 0.44526 | 0.44526 | 0.44526 | 0.0 | 14.45 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 4.04 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.06 Other | | 0.3055 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 378 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379886 -2167.3882 -2167.3882 1107.8286 234.85707 -60.801998 3149.4308 -2167.3882 0 379900 -2167.4243 -2167.4243 111.7635 106.84857 121.50714 106.93477 -2167.4243 0 380000 -2167.4323 -2167.4323 -14.336912 -96.620263 65.703983 -12.094456 -2167.4323 0 380100 -2167.4333 -2167.4333 22.245634 -6.9261073 34.21538 39.447628 -2167.4333 0 380200 -2167.4334 -2167.4334 -0.18877244 0.08145573 -0.086031663 -0.56174137 -2167.4334 0 380300 -2167.4334 -2167.4334 0.19790834 0.36979067 0.43986698 -0.21593262 -2167.4334 0 380400 -2167.4334 -2167.4334 0.0091144694 0.22938438 0.043039003 -0.24507997 -2167.4334 0 380449 -2167.4334 -2167.4334 0.015470264 0.015729138 0.00043675345 0.030244902 -2167.4334 0 Loop time of 1.42197 on 1 procs for 563 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 = -2167.38817752 -2167.43335466 -2167.43335466 Force two-norm initial, final = 12.0698 0.000142673 Force max component initial, final = 11.8047 0.000113359 Final line search alpha, max atom move = 1 0.000113359 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85668 | 0.85668 | 0.85668 | 0.0 | 60.25 Neigh | 0.38307 | 0.38307 | 0.38307 | 0.0 | 26.94 Comm | 0.072708 | 0.072708 | 0.072708 | 0.0 | 5.11 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.1086 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 316 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380449 -2166.3101 -2166.3101 1484.7182 -722.15252 800.70225 4375.605 -2166.3101 0 380500 -2166.3901 -2166.3901 -55.809031 -53.306535 -46.05681 -68.063748 -2166.3901 0 380600 -2166.3937 -2166.3937 -186.70209 -195.4616 -137.83886 -226.8058 -2166.3937 0 380700 -2166.3938 -2166.3938 -1.2501866 -3.6836421 1.5930769 -1.6599947 -2166.3938 0 380800 -2166.3938 -2166.3938 -0.57409145 -0.57622139 -0.58468316 -0.5613698 -2166.3938 0 380900 -2166.3938 -2166.3938 -0.68485453 -3.3158091 -3.8664682 5.1277137 -2166.3938 0 381000 -2166.3938 -2166.3938 0.1119384 -0.07719877 0.45325164 -0.040237658 -2166.3938 0 381100 -2166.3938 -2166.3938 -0.067740794 -0.24186003 0.12696892 -0.088331269 -2166.3938 0 381200 -2166.3938 -2166.3938 0.60373269 0.19631305 0.66936941 0.94551562 -2166.3938 0 381264 -2166.3938 -2166.3938 -0.083379983 -0.12203107 -0.030605942 -0.097502933 -2166.3938 0 Loop time of 1.95448 on 1 procs for 815 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 = -2166.31006249 -2166.39380969 -2166.39380969 Force two-norm initial, final = 17.202 0.000786751 Force max component initial, final = 16.4049 0.000457741 Final line search alpha, max atom move = 1 0.000457741 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2197 | 1.2197 | 1.2197 | 0.0 | 62.40 Neigh | 0.49428 | 0.49428 | 0.49428 | 0.0 | 25.29 Comm | 0.076654 | 0.076654 | 0.076654 | 0.0 | 3.92 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.06 Other | | 0.1625 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 361 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381264 -2165.2828 -2165.2828 1494.3433 -654.11083 725.16688 4411.9737 -2165.2828 0 381300 -2165.36 -2165.36 -82.840812 286.57144 -264.17023 -270.92365 -2165.36 0 381400 -2165.3653 -2165.3653 -96.428119 15.769798 -167.83789 -137.21627 -2165.3653 0 381500 -2165.3663 -2165.3663 -10.122287 -20.175929 3.4930343 -13.683967 -2165.3663 0 381600 -2165.3663 -2165.3663 -0.21210742 -5.4643426 7.2372043 -2.409184 -2165.3663 0 381700 -2165.3663 -2165.3663 -0.4011896 -0.20206874 -1.1684299 0.16692982 -2165.3663 0 381800 -2165.3663 -2165.3663 -1.5704297 -6.0817097 6.5103959 -5.1399754 -2165.3663 0 381900 -2165.3663 -2165.3663 0.11081784 0.12958038 -0.13633401 0.33920716 -2165.3663 0 382000 -2165.3663 -2165.3663 0.17572167 0.26421539 0.051682748 0.21126686 -2165.3663 0 382100 -2165.3663 -2165.3663 0.013158651 -0.0081290777 0.0083491649 0.039255866 -2165.3663 0 382200 -2165.3663 -2165.3663 6.0264271e-05 0.00026324934 -0.000329166 0.00024670947 -2165.3663 0 382300 -2165.3663 -2165.3663 3.5095835e-05 3.6412978e-05 3.2089995e-06 6.5665527e-05 -2165.3663 0 382367 -2165.3663 -2165.3663 -1.5996915e-07 2.8954442e-06 -3.5011675e-06 1.2581577e-07 -2165.3663 0 Loop time of 2.12217 on 1 procs for 1103 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 = -2165.28276009 -2165.3663193 -2165.3663193 Force two-norm initial, final = 17.2495 1.71868e-08 Force max component initial, final = 16.547 1.31349e-08 Final line search alpha, max atom move = 1 1.31349e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 64.46 Neigh | 0.51269 | 0.51269 | 0.51269 | 0.0 | 24.16 Comm | 0.079029 | 0.079029 | 0.079029 | 0.0 | 3.72 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.06 Other | | 0.1611 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 402 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382367 -2164.3663 -2164.3663 1348.202 -596.23148 620.58331 4020.2542 -2164.3663 0 382400 -2164.4301 -2164.4301 39.204418 171.55447 -60.791754 6.8505404 -2164.4301 0 382500 -2164.4351 -2164.4351 10.079642 -6.9339499 21.374576 15.798301 -2164.4351 0 382600 -2164.4353 -2164.4353 3.2347816 -0.80217438 3.1707143 7.3358048 -2164.4353 0 382700 -2164.4353 -2164.4353 -6.3336377 -0.36073796 -7.2580516 -11.382124 -2164.4353 0 382751 -2164.4353 -2164.4353 0.056352896 0.092083501 -0.017156266 0.094131454 -2164.4353 0 Loop time of 1.30638 on 1 procs for 384 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.36627804 -2164.43531442 -2164.43531442 Force two-norm initial, final = 15.6974 0.000847223 Force max component initial, final = 15.0833 0.000353151 Final line search alpha, max atom move = 1 0.000353151 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69041 | 0.69041 | 0.69041 | 0.0 | 52.85 Neigh | 0.46114 | 0.46114 | 0.46114 | 0.0 | 35.30 Comm | 0.073027 | 0.073027 | 0.073027 | 0.0 | 5.59 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.03 Other | | 0.0813 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 302 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382751 -2163.5948 -2163.5948 1163.1046 -461.74441 513.8342 3437.224 -2163.5948 0 382800 -2163.6437 -2163.6437 -6.8177628 33.012623 -50.45654 -3.0093719 -2163.6437 0 382900 -2163.6452 -2163.6452 -14.088004 -13.495175 -18.166461 -10.602377 -2163.6452 0 383000 -2163.6452 -2163.6452 4.1129484 7.5302633 5.9416938 -1.1331119 -2163.6452 0 383100 -2163.6453 -2163.6453 -5.3544843 5.8539004 -10.304524 -11.61283 -2163.6453 0 383200 -2163.6453 -2163.6453 1.0906023 0.93576339 0.93551224 1.4005313 -2163.6453 0 383300 -2163.6453 -2163.6453 -0.030434297 -0.61120846 -0.83480289 1.3547085 -2163.6453 0 383400 -2163.6453 -2163.6453 0.0046031826 -0.093811089 0.037012314 0.070608323 -2163.6453 0 383500 -2163.6453 -2163.6453 0.00022737263 0.00080322785 -4.9141863e-05 -7.1968087e-05 -2163.6453 0 383600 -2163.6453 -2163.6453 -0.0002960198 -0.00063746319 -0.00044892663 0.00019833043 -2163.6453 0 383700 -2163.6453 -2163.6453 -9.3373161e-07 4.6579312e-06 -4.4704588e-06 -2.9886673e-06 -2163.6453 0 383768 -2163.6453 -2163.6453 2.8632206e-07 6.9640859e-08 -8.6927198e-08 8.7625252e-07 -2163.6453 0 Loop time of 2.15799 on 1 procs for 1017 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 = -2163.59483951 -2163.64525213 -2163.64525213 Force two-norm initial, final = 13.3868 3.35964e-09 Force max component initial, final = 12.9001 3.28856e-09 Final line search alpha, max atom move = 1 3.28856e-09 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 65.26 Neigh | 0.4738 | 0.4738 | 0.4738 | 0.0 | 21.96 Comm | 0.080823 | 0.080823 | 0.080823 | 0.0 | 3.75 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.1937 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 326 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383768 -2162.987 -2162.987 908.61692 -387.76069 390.55836 2723.0531 -2162.987 0 383800 -2163.0168 -2163.0168 -11.325839 -9.1328354 -0.087225121 -24.757457 -2163.0168 0 383900 -2163.0188 -2163.0188 3.0452576 6.148836 0.38402962 2.6029071 -2163.0188 0 384000 -2163.0189 -2163.0189 -0.46641465 -0.76914683 -0.74187104 0.11177391 -2163.0189 0 384100 -2163.0189 -2163.0189 3.8158209 2.9794843 5.6150579 2.8529205 -2163.0189 0 384200 -2163.0189 -2163.0189 -0.96396956 -2.0028117 -0.39347921 -0.49561775 -2163.0189 0 384300 -2163.0189 -2163.0189 -0.5001076 0.16832602 -1.1049315 -0.56371737 -2163.0189 0 384400 -2163.0189 -2163.0189 -0.12873475 -0.16854098 -1.303776 1.0861127 -2163.0189 0 384500 -2163.0189 -2163.0189 -0.42566969 -0.85752926 0.094058985 -0.51353879 -2163.0189 0 384600 -2163.0189 -2163.0189 0.034901716 -0.02287871 0.054281126 0.073302731 -2163.0189 0 384700 -2163.0189 -2163.0189 0.061518136 0.023835518 0.14989897 0.01081992 -2163.0189 0 384800 -2163.0189 -2163.0189 0.042165239 0.088051337 -0.024565181 0.063009562 -2163.0189 0 384900 -2163.0189 -2163.0189 -0.0021002203 -2.0915144e-05 -0.0012290244 -0.0050507214 -2163.0189 0 384935 -2163.0189 -2163.0189 7.538255e-05 7.7105437e-05 0.00013616305 1.2879164e-05 -2163.0189 0 Loop time of 2.04742 on 1 procs for 1167 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 = -2162.9869514 -2163.01886225 -2163.01886225 Force two-norm initial, final = 10.6084 9.87504e-07 Force max component initial, final = 10.2228 5.11286e-07 Final line search alpha, max atom move = 1 5.11286e-07 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 70.87 Neigh | 0.3078 | 0.3078 | 0.3078 | 0.0 | 15.03 Comm | 0.08897 | 0.08897 | 0.08897 | 0.0 | 4.35 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.07 Other | | 0.1979 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 322 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384935 -2162.5485 -2162.5485 654.11623 -297.83685 281.80358 1978.382 -2162.5485 0 385000 -2162.5647 -2162.5647 8.6897166 3.8653823 43.450847 -21.247079 -2162.5647 0 385100 -2162.5654 -2162.5654 -2.2086657 -4.1305343 0.42564663 -2.9211095 -2162.5654 0 385200 -2162.5654 -2162.5654 1.1046525 1.6267804 -0.10551972 1.792697 -2162.5654 0 385300 -2162.5654 -2162.5654 -0.040735949 -0.24853291 -0.13564962 0.26197469 -2162.5654 0 385357 -2162.5654 -2162.5654 0.0055561446 0.010390928 0.021994545 -0.015717039 -2162.5654 0 Loop time of 0.916246 on 1 procs for 422 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 = -2162.54847177 -2162.56537116 -2162.56537116 Force two-norm initial, final = 7.71338 0.00012264 Force max component initial, final = 7.42893 8.26037e-05 Final line search alpha, max atom move = 1 8.26037e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53981 | 0.53981 | 0.53981 | 0.0 | 58.92 Neigh | 0.27908 | 0.27908 | 0.27908 | 0.0 | 30.46 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 3.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.05 Other | | 0.06117 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 246 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385357 -2162.2831 -2162.2831 391.08621 -162.75746 158.11428 1177.9018 -2162.2831 0 385400 -2162.289 -2162.289 -73.777593 -19.592267 -107.45405 -94.286459 -2162.289 0 385500 -2162.2893 -2162.2893 -12.533937 -27.138588 -1.0219535 -9.4412707 -2162.2893 0 385600 -2162.2894 -2162.2894 -18.088337 19.475266 -36.326047 -37.414231 -2162.2894 0 385700 -2162.2894 -2162.2894 0.086527214 0.10546961 0.10432473 0.04978731 -2162.2894 0 385800 -2162.2894 -2162.2894 -0.1149153 -0.105815 -0.074330167 -0.16460073 -2162.2894 0 385900 -2162.2894 -2162.2894 -0.0035589027 -0.0059343689 0.00093717014 -0.0056795094 -2162.2894 0 386000 -2162.2894 -2162.2894 0.061720456 0.081906781 0.075174357 0.028080229 -2162.2894 0 386100 -2162.2894 -2162.2894 0.0076761953 0.015358455 0.015218198 -0.0075480668 -2162.2894 0 386200 -2162.2894 -2162.2894 9.0754388e-05 -0.00038165778 0.00020900857 0.00044491238 -2162.2894 0 386300 -2162.2894 -2162.2894 0.00019416052 0.00047391766 -0.00014164885 0.00025021275 -2162.2894 0 386400 -2162.2894 -2162.2894 0.00010217094 0.00015072667 0.00017927959 -2.3493429e-05 -2162.2894 0 386500 -2162.2894 -2162.2894 -8.3836618e-09 -2.0703478e-07 -3.436106e-07 5.254944e-07 -2162.2894 0 386519 -2162.2894 -2162.2894 2.9203899e-08 8.4548909e-08 -5.2257801e-08 5.5320588e-08 -2162.2894 0 Loop time of 1.94959 on 1 procs for 1162 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 = -2162.28314532 -2162.28936998 -2162.28936998 Force two-norm initial, final = 4.5829 4.53082e-10 Force max component initial, final = 4.42386 3.17579e-10 Final line search alpha, max atom move = 1 3.17579e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 72.06 Neigh | 0.30668 | 0.30668 | 0.30668 | 0.0 | 15.73 Comm | 0.073267 | 0.073267 | 0.073267 | 0.0 | 3.76 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.07 Other | | 0.1631 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 295 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386519 -2162.1907 -2162.1907 126.34414 -74.64365 54.167064 399.50901 -2162.1907 0 386600 -2162.1915 -2162.1915 -5.781711 -0.36881362 -6.5838418 -10.392478 -2162.1915 0 386700 -2162.1915 -2162.1915 0.96293474 -0.3129495 2.5804864 0.62126731 -2162.1915 0 386800 -2162.1915 -2162.1915 0.12968937 -0.10133728 -0.032541255 0.52294663 -2162.1915 0 386900 -2162.1915 -2162.1915 -0.021942593 -0.03195538 -0.091897099 0.058024702 -2162.1915 0 386946 -2162.1915 -2162.1915 -0.0055797322 0.0018611847 -0.013222499 -0.0053778821 -2162.1915 0 Loop time of 0.780097 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.19069698 -2162.19147778 -2162.19147778 Force two-norm initial, final = 1.56832 0.000110553 Force max component initial, final = 1.5006 4.96668e-05 Final line search alpha, max atom move = 1 4.96668e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49992 | 0.49992 | 0.49992 | 0.0 | 64.08 Neigh | 0.18304 | 0.18304 | 0.18304 | 0.0 | 23.46 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 4.22 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.06364 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386946 -2162.2709 -2162.2709 -109.39834 44.089921 -46.710155 -325.57479 -2162.2709 0 387000 -2162.2713 -2162.2713 2.8330033 2.9255424 2.2621902 3.3112774 -2162.2713 0 387100 -2162.2714 -2162.2714 -5.667587 1.437279 -9.8706396 -8.5694003 -2162.2714 0 387200 -2162.2714 -2162.2714 0.053572749 0.30585863 -0.071256805 -0.073883576 -2162.2714 0 387300 -2162.2714 -2162.2714 -0.11109749 -0.13735801 -0.050052281 -0.14588218 -2162.2714 0 387400 -2162.2714 -2162.2714 -0.026364492 -0.04081561 -0.013339285 -0.024938582 -2162.2714 0 387500 -2162.2714 -2162.2714 -0.014087281 -0.023965696 -0.0053200031 -0.012976143 -2162.2714 0 387600 -2162.2714 -2162.2714 -0.0029230955 0.00020990236 -0.011360579 0.0023813907 -2162.2714 0 387700 -2162.2714 -2162.2714 -0.02570123 -0.025830398 -0.030759817 -0.020513474 -2162.2714 0 387800 -2162.2714 -2162.2714 -7.7147259e-05 -0.00011230491 -7.068172e-05 -4.845515e-05 -2162.2714 0 387878 -2162.2714 -2162.2714 -4.2952536e-06 -4.7128188e-06 -4.4560793e-06 -3.7168625e-06 -2162.2714 0 Loop time of 1.37145 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.2708748 -2162.27136379 -2162.27136379 Force two-norm initial, final = 1.26725 3.3965e-08 Force max component initial, final = 1.22294 1.77019e-08 Final line search alpha, max atom move = 1 1.77019e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 76.74 Neigh | 0.13704 | 0.13704 | 0.13704 | 0.0 | 9.99 Comm | 0.052434 | 0.052434 | 0.052434 | 0.0 | 3.82 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.07 Other | | 0.1283 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387878 -2162.5236 -2162.5236 -342.63807 170.04954 -144.21605 -1053.7477 -2162.5236 0 387900 -2162.5282 -2162.5282 -13.869262 -57.096706 -292.59734 308.08625 -2162.5282 0 388000 -2162.5287 -2162.5287 0.19850476 5.500965 18.813968 -23.719419 -2162.5287 0 388100 -2162.5288 -2162.5288 -0.53212011 -2.5861251 1.5820463 -0.59228154 -2162.5288 0 388200 -2162.5288 -2162.5288 0.0075182628 -0.0019957079 -0.34806553 0.37261603 -2162.5288 0 388300 -2162.5288 -2162.5288 0.29039513 1.0788458 -0.3074889 0.099828492 -2162.5288 0 388400 -2162.5288 -2162.5288 0.013758874 -0.061666535 0.06870108 0.034242076 -2162.5288 0 388500 -2162.5288 -2162.5288 0.055790577 -0.010066846 0.094938535 0.08250004 -2162.5288 0 388600 -2162.5288 -2162.5288 -0.031607732 0.014344019 -0.13756035 0.028393137 -2162.5288 0 388700 -2162.5288 -2162.5288 0.010536423 0.013797151 -0.0013451987 0.019157316 -2162.5288 0 388800 -2162.5288 -2162.5288 5.3823347e-05 1.5877976e-05 0.00011075476 3.4837305e-05 -2162.5288 0 388900 -2162.5288 -2162.5288 -0.00012128964 -0.00014233245 -0.00015874747 -6.2788999e-05 -2162.5288 0 389000 -2162.5288 -2162.5288 -5.6280923e-07 -5.7387512e-07 -9.8799067e-07 -1.2656191e-07 -2162.5288 0 389004 -2162.5288 -2162.5288 5.5482186e-07 3.4302716e-07 1.2278661e-06 9.3572302e-08 -2162.5288 0 Loop time of 2.10423 on 1 procs for 1126 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 = -2162.52360918 -2162.52876357 -2162.52876357 Force two-norm initial, final = 4.11303 5.39071e-09 Force max component initial, final = 3.95802 4.61162e-09 Final line search alpha, max atom move = 1 4.61162e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5384 | 1.5384 | 1.5384 | 0.0 | 73.11 Neigh | 0.26783 | 0.26783 | 0.26783 | 0.0 | 12.73 Comm | 0.072214 | 0.072214 | 0.072214 | 0.0 | 3.43 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.06 Other | | 0.2242 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 272 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389004 -2162.9482 -2162.9482 -580.60236 258.23132 -242.04713 -1757.9913 -2162.9482 0 389100 -2162.9626 -2162.9626 -22.80556 8.7085286 -21.435628 -55.689581 -2162.9626 0 389200 -2162.9628 -2162.9628 0.40219325 9.8926467 -3.6336692 -5.0523977 -2162.9628 0 389300 -2162.9628 -2162.9628 0.2080394 1.7568858 -0.46694418 -0.6658234 -2162.9628 0 389382 -2162.9628 -2162.9628 0.066256411 -0.050499882 0.12535787 0.12391125 -2162.9628 0 Loop time of 0.871926 on 1 procs for 378 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 = -2162.9482078 -2162.96278604 -2162.96278604 Force two-norm initial, final = 6.84765 0.00110209 Force max component initial, final = 6.60261 0.000470745 Final line search alpha, max atom move = 1 0.000470745 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43857 | 0.43857 | 0.43857 | 0.0 | 50.30 Neigh | 0.33754 | 0.33754 | 0.33754 | 0.0 | 38.71 Comm | 0.039811 | 0.039811 | 0.039811 | 0.0 | 4.57 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.04 Other | | 0.05555 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 352 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389382 -2163.5423 -2163.5423 -800.87561 326.10301 -328.38511 -2400.3447 -2163.5423 0 389400 -2163.5662 -2163.5662 116.37935 -456.56489 144.35435 661.34859 -2163.5662 0 389500 -2163.57 -2163.57 -8.7025384 -4.5235631 -8.1445086 -13.439544 -2163.57 0 389600 -2163.5703 -2163.5703 2.8975843 7.2666638 -2.4998524 3.9259417 -2163.5703 0 389700 -2163.5703 -2163.5703 -0.81921161 -2.5272084 -1.5518843 1.6214578 -2163.5703 0 389800 -2163.5703 -2163.5703 -2.043948 -2.0699423 -1.4516464 -2.6102552 -2163.5703 0 389840 -2163.5703 -2163.5703 0.014706032 -0.042122309 -0.069578997 0.1558194 -2163.5703 0 Loop time of 0.946919 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.54231532 -2163.57034865 -2163.57034865 Force two-norm initial, final = 9.33681 0.00114315 Force max component initial, final = 9.01365 0.000585132 Final line search alpha, max atom move = 1 0.000585132 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52997 | 0.52997 | 0.52997 | 0.0 | 55.97 Neigh | 0.30774 | 0.30774 | 0.30774 | 0.0 | 32.50 Comm | 0.041977 | 0.041977 | 0.041977 | 0.0 | 4.43 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.0666 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 318 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389840 -2164.2991 -2164.2991 -992.05042 419.24001 -409.88187 -2985.5094 -2164.2991 0 389900 -2164.3415 -2164.3415 -19.076177 -31.23971 -15.345191 -10.643629 -2164.3415 0 390000 -2164.3433 -2164.3433 -0.31689985 -2.8894496 4.8602813 -2.9215313 -2164.3433 0 390100 -2164.3434 -2164.3434 -0.95049973 2.2286529 -3.7738195 -1.3063326 -2164.3434 0 390200 -2164.3434 -2164.3434 -1.4062969 0.17571195 -3.5630422 -0.83156051 -2164.3434 0 390300 -2164.3434 -2164.3434 -0.13941609 -0.38405405 0.049136747 -0.083330969 -2164.3434 0 390400 -2164.3434 -2164.3434 -0.14039785 -0.086618901 -0.40144906 0.066874405 -2164.3434 0 390500 -2164.3434 -2164.3434 -0.068462629 0.018049518 -0.19892031 -0.024517092 -2164.3434 0 390511 -2164.3434 -2164.3434 -0.009185442 0.0045762277 -0.016983685 -0.015148868 -2164.3434 0 Loop time of 1.32002 on 1 procs for 671 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 = -2164.29913039 -2164.34339065 -2164.34339065 Force two-norm initial, final = 11.6202 0.000126603 Force max component initial, final = 11.2084 6.37456e-05 Final line search alpha, max atom move = 1 6.37456e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 62.07 Neigh | 0.35094 | 0.35094 | 0.35094 | 0.0 | 26.59 Comm | 0.051772 | 0.051772 | 0.051772 | 0.0 | 3.92 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.09708 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 338 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390511 -2165.2 -2165.2 -1167.646 505.991 -523.32069 -3485.6083 -2165.2 0 390600 -2165.2595 -2165.2595 36.027825 -7.4093517 58.308265 57.18456 -2165.2595 0 390700 -2165.261 -2165.261 5.121654 1.2211251 10.967177 3.1766601 -2165.261 0 390800 -2165.2612 -2165.2612 -1.3271599 0.81500041 -2.2764729 -2.5200071 -2165.2612 0 390900 -2165.2612 -2165.2612 1.5705166 0.5035036 3.8869594 0.32108679 -2165.2612 0 391000 -2165.2612 -2165.2612 0.0071716655 -0.12681012 -0.021005418 0.16933054 -2165.2612 0 391100 -2165.2612 -2165.2612 -0.071756959 -0.20124987 0.071184675 -0.085205686 -2165.2612 0 391200 -2165.2612 -2165.2612 0.012172884 0.031393641 0.011086861 -0.0059618504 -2165.2612 0 391217 -2165.2612 -2165.2612 0.10569001 0.092232771 0.057736618 0.16710063 -2165.2612 0 Loop time of 1.41147 on 1 procs for 706 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 = -2165.19997091 -2165.26119022 -2165.26119022 Force two-norm initial, final = 13.596 0.000753565 Force max component initial, final = 13.0823 0.000627188 Final line search alpha, max atom move = 1 0.000627188 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87176 | 0.87176 | 0.87176 | 0.0 | 61.76 Neigh | 0.3829 | 0.3829 | 0.3829 | 0.0 | 27.13 Comm | 0.053973 | 0.053973 | 0.053973 | 0.0 | 3.82 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.102 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 320 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391217 -2166.2077 -2166.2077 -1309.6975 548.4346 -616.36706 -3861.1599 -2166.2077 0 391300 -2166.2815 -2166.2815 -53.51389 -176.54121 -48.937182 64.936722 -2166.2815 0 391400 -2166.2824 -2166.2824 -7.8926578 -8.2212236 -7.6139802 -7.8427698 -2166.2824 0 391500 -2166.2825 -2166.2825 -4.7804647 -9.2137084 -0.73350487 -4.3941806 -2166.2825 0 391600 -2166.2825 -2166.2825 0.6021169 0.726015 0.49024935 0.59008635 -2166.2825 0 391700 -2166.2825 -2166.2825 -0.075646255 0.19969703 -0.22180077 -0.20483503 -2166.2825 0 391800 -2166.2825 -2166.2825 0.13364656 0.16137547 0.10298702 0.13657719 -2166.2825 0 391900 -2166.2825 -2166.2825 0.066606678 -0.076352185 0.085763704 0.19040851 -2166.2825 0 392000 -2166.2825 -2166.2825 0.0086889446 0.014967265 0.0056410266 0.0054585424 -2166.2825 0 392068 -2166.2825 -2166.2825 0.00087827437 0.00073770035 0.0021581288 -0.00026100603 -2166.2825 0 Loop time of 1.61216 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.20765155 -2166.28247343 -2166.28247343 Force two-norm initial, final = 15.0668 1.29905e-05 Force max component initial, final = 14.4871 8.09489e-06 Final line search alpha, max atom move = 1 8.09489e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 62.14 Neigh | 0.41299 | 0.41299 | 0.41299 | 0.0 | 25.62 Comm | 0.068795 | 0.068795 | 0.068795 | 0.0 | 4.27 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1275 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 426 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392068 -2167.2524 -2167.2524 -1297.52 614.39286 -677.51826 -3829.4347 -2167.2524 0 392100 -2167.3222 -2167.3222 -53.739236 26.383469 -63.89688 -123.7043 -2167.3222 0 392200 -2167.3281 -2167.3281 -67.1202 -44.919744 -241.68245 85.241593 -2167.3281 0 392300 -2167.329 -2167.329 -32.132908 -39.219707 -2.5316021 -54.647414 -2167.329 0 392400 -2167.329 -2167.329 0.77989864 0.71456855 0.84046572 0.78466166 -2167.329 0 392500 -2167.329 -2167.329 0.39520245 0.80887208 0.2611295 0.11560576 -2167.329 0 392600 -2167.329 -2167.329 -0.24829045 2.234262 -2.1034037 -0.87572973 -2167.329 0 392700 -2167.329 -2167.329 0.0058770989 0.24144562 0.11237963 -0.33619396 -2167.329 0 392800 -2167.329 -2167.329 -0.060440386 -0.053205706 -0.90561122 0.77749577 -2167.329 0 392900 -2167.329 -2167.329 0.12955907 0.14822088 0.10045843 0.1399979 -2167.329 0 393000 -2167.329 -2167.329 -0.00025975104 -0.00018484473 0.0012540925 -0.0018485009 -2167.329 0 393006 -2167.329 -2167.329 -0.0043335625 -0.0047489622 -0.0053692546 -0.0028824709 -2167.329 0 Loop time of 2.16262 on 1 procs for 938 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 = -2167.25236289 -2167.32904111 -2167.32904111 Force two-norm initial, final = 15.0292 2.93121e-05 Force max component initial, final = 14.3629 2.01328e-05 Final line search alpha, max atom move = 1 2.01328e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 61.68 Neigh | 0.50672 | 0.50672 | 0.50672 | 0.0 | 23.43 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 5.62 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.05 Other | | 0.1993 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 425 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393006 -2168.2096 -2168.2096 -1163.7598 645.82952 -706.25524 -3430.8536 -2168.2096 0 393100 -2168.2707 -2168.2707 -136.39819 -300.43033 -27.775728 -80.988502 -2168.2707 0 393200 -2168.2722 -2168.2722 5.7434648 -3.5584056 19.418203 1.3705973 -2168.2722 0 393300 -2168.2722 -2168.2722 0.64342549 1.1182946 0.17694437 0.63503747 -2168.2722 0 393400 -2168.2723 -2168.2723 0.14797646 0.2123705 -0.0027507329 0.23430962 -2168.2723 0 393500 -2168.2723 -2168.2723 -0.21399607 0.19212765 -0.10362249 -0.73049337 -2168.2723 0 393589 -2168.2723 -2168.2723 0.085719992 0.02521785 0.17122783 0.0607143 -2168.2723 0 Loop time of 1.32041 on 1 procs for 583 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 = -2168.20962688 -2168.27225378 -2168.27225378 Force two-norm initial, final = 13.5923 0.000817352 Force max component initial, final = 12.8634 0.000641859 Final line search alpha, max atom move = 1 0.000641859 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82438 | 0.82438 | 0.82438 | 0.0 | 62.43 Neigh | 0.34402 | 0.34402 | 0.34402 | 0.0 | 26.05 Comm | 0.053225 | 0.053225 | 0.053225 | 0.0 | 4.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.09786 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 322 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393589 -2168.9051 -2168.9051 -838.07417 638.44801 -694.73079 -2457.9397 -2168.9051 0 393600 -2168.9281 -2168.9281 1079.5396 2009.4565 745.00007 484.16222 -2168.9281 0 393700 -2168.9363 -2168.9363 -29.360654 -21.486127 -19.228757 -47.367076 -2168.9363 0 393800 -2168.9368 -2168.9368 8.2619261 -46.646734 21.077958 50.354554 -2168.9368 0 393900 -2168.9369 -2168.9369 1.1464611 0.80029075 2.5560151 0.083077535 -2168.9369 0 394000 -2168.9369 -2168.9369 1.4884021 0.98154249 1.8810061 1.6026576 -2168.9369 0 394100 -2168.9369 -2168.9369 0.013133909 0.15974068 -0.45589446 0.33555551 -2168.9369 0 394200 -2168.9369 -2168.9369 -0.013139805 -0.015724202 -0.031358724 0.0076635093 -2168.9369 0 394300 -2168.9369 -2168.9369 7.2862049e-05 -0.00031883851 -0.00021005596 0.00074748062 -2168.9369 0 394400 -2168.9369 -2168.9369 4.1891968e-07 1.1656599e-06 -5.4334165e-07 6.3444075e-07 -2168.9369 0 394500 -2168.9369 -2168.9369 2.3244463e-08 1.0642475e-08 1.4160378e-07 -8.2512867e-08 -2168.9369 0 394564 -2168.9369 -2168.9369 1.9378535e-08 1.536259e-08 3.1999715e-08 1.0773301e-08 -2168.9369 0 Loop time of 1.95498 on 1 procs for 975 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 = -2168.90514553 -2168.93693319 -2168.93693319 Force two-norm initial, final = 10.0352 1.93665e-10 Force max component initial, final = 9.21283 1.19929e-10 Final line search alpha, max atom move = 1 1.19929e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 63.37 Neigh | 0.48579 | 0.48579 | 0.48579 | 0.0 | 24.85 Comm | 0.0776 | 0.0776 | 0.0776 | 0.0 | 3.97 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.05 Other | | 0.1514 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 435 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394564 -2169.1358 -2169.1358 -258.554 603.56322 -586.24193 -792.9833 -2169.1358 0 394600 -2169.139 -2169.139 -56.576783 -49.243881 -98.444891 -22.041576 -2169.139 0 394700 -2169.1393 -2169.1393 -7.0752864 -12.043202 6.8268517 -16.009509 -2169.1393 0 394800 -2169.1393 -2169.1393 0.28211012 -0.077559533 -0.4516037 1.3754936 -2169.1393 0 394900 -2169.1393 -2169.1393 1.2936084 0.30709583 1.8572226 1.7165067 -2169.1393 0 395000 -2169.1393 -2169.1393 -0.026462843 -0.027741269 0.0026236471 -0.054270909 -2169.1393 0 395100 -2169.1393 -2169.1393 -0.023693205 -0.03078339 -0.01342013 -0.026876094 -2169.1393 0 395200 -2169.1393 -2169.1393 -0.019502289 -0.037776822 -0.030645843 0.0099157989 -2169.1393 0 395300 -2169.1393 -2169.1393 0.15279264 0.35212591 0.30974849 -0.20349647 -2169.1393 0 395400 -2169.1393 -2169.1393 0.0048730831 -0.023828237 -0.00088158811 0.039329074 -2169.1393 0 395443 -2169.1393 -2169.1393 -0.0013917761 0.0056311756 -0.0076174619 -0.0021890419 -2169.1393 0 Loop time of 1.99234 on 1 procs for 879 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 = -2169.1358345 -2169.13929243 -2169.13929243 Force two-norm initial, final = 4.37302 3.66566e-05 Force max component initial, final = 2.97163 2.85468e-05 Final line search alpha, max atom move = 1 2.85468e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 62.92 Neigh | 0.46243 | 0.46243 | 0.46243 | 0.0 | 23.21 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 5.30 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0092845 | 0.0092845 | 0.0092845 | 0.0 | 0.47 Other | | 0.1613 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 268 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395443 -2168.7675 -2168.7675 501.09468 521.71211 -404.35444 1385.9264 -2168.7675 0 395500 -2168.7762 -2168.7762 6.4141803 -1.7015863 17.675785 3.2683418 -2168.7762 0 395600 -2168.7767 -2168.7767 11.447447 23.66022 -7.1470253 17.829146 -2168.7767 0 395700 -2168.7767 -2168.7767 -1.1773655 -10.851131 -0.9075836 8.2266182 -2168.7767 0 395800 -2168.7767 -2168.7767 2.4674994 5.0887392 1.3245288 0.98923019 -2168.7767 0 395900 -2168.7767 -2168.7767 0.10233721 0.13552783 -0.047215982 0.21869979 -2168.7767 0 395941 -2168.7767 -2168.7767 -0.014222081 0.046911778 -0.10465318 0.015075155 -2168.7767 0 Loop time of 1.10443 on 1 procs for 498 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 = -2168.76753339 -2168.77669798 -2168.77669798 Force two-norm initial, final = 5.84304 0.00058828 Force max component initial, final = 5.1933 0.000392224 Final line search alpha, max atom move = 1 0.000392224 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 59.67 Neigh | 0.29467 | 0.29467 | 0.29467 | 0.0 | 26.68 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 3.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0045125 | 0.0045125 | 0.0045125 | 0.0 | 0.41 Other | | 0.1025 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 252 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395941 -2167.8361 -2167.8361 1239.0092 346.74417 -176.67928 3546.9628 -2167.8361 0 396000 -2167.8909 -2167.8909 -11.890525 112.50909 -117.38029 -30.800367 -2167.8909 0 396100 -2167.8935 -2167.8935 10.309946 15.948431 6.6517028 8.3297045 -2167.8935 0 396200 -2167.8935 -2167.8935 -2.6964455 0.28465322 -5.2306468 -3.143343 -2167.8935 0 396300 -2167.8935 -2167.8935 -1.9504191 -1.1374243 -2.8083722 -1.905461 -2167.8935 0 396400 -2167.8935 -2167.8935 0.12621594 -0.53658312 0.45518428 0.46004665 -2167.8935 0 396500 -2167.8935 -2167.8935 0.4837951 0.097340369 0.50583177 0.84821315 -2167.8935 0 396600 -2167.8935 -2167.8935 0.0075295432 -0.00049181006 0.025323435 -0.0022429957 -2167.8935 0 396700 -2167.8935 -2167.8935 0.0025225578 -0.0034906452 0.010393494 0.00066482499 -2167.8935 0 396800 -2167.8935 -2167.8935 1.3624447e-06 -2.9623167e-06 1.3120079e-05 -6.0704285e-06 -2167.8935 0 396900 -2167.8935 -2167.8935 1.579902e-05 5.4904795e-05 3.5179984e-05 -4.2687719e-05 -2167.8935 0 397000 -2167.8935 -2167.8935 -1.7002405e-07 -5.4329979e-08 -1.1501178e-08 -4.44241e-07 -2167.8935 0 397015 -2167.8935 -2167.8935 -3.8197534e-08 -1.0220775e-08 -4.6620664e-08 -5.7751164e-08 -2167.8935 0 Loop time of 2.00448 on 1 procs for 1074 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 = -2167.83607087 -2167.89352262 -2167.89352262 Force two-norm initial, final = 13.6329 3.01156e-10 Force max component initial, final = 13.2926 2.16414e-10 Final line search alpha, max atom move = 1 2.16414e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 72.14 Neigh | 0.30931 | 0.30931 | 0.30931 | 0.0 | 15.43 Comm | 0.074763 | 0.074763 | 0.074763 | 0.0 | 3.73 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.06 Other | | 0.1728 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 291 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397015 -2166.5357 -2166.5357 1815.0604 162.56696 22.411291 5260.203 -2166.5357 0 397100 -2166.6536 -2166.6536 -41.865929 42.057781 -122.30593 -45.349642 -2166.6536 0 397200 -2166.6547 -2166.6547 -41.952758 -15.765961 -74.555374 -35.536939 -2166.6547 0 397300 -2166.6547 -2166.6547 0.79293584 2.4350874 1.3375658 -1.3938457 -2166.6547 0 397400 -2166.6547 -2166.6547 4.2747446 -6.4510015 9.6133562 9.6618793 -2166.6547 0 397500 -2166.6547 -2166.6547 0.26666662 0.26360474 0.27461789 0.26177724 -2166.6547 0 397600 -2166.6547 -2166.6547 -0.20207462 0.36099098 -0.69848762 -0.26872722 -2166.6547 0 397700 -2166.6547 -2166.6547 -0.38097935 -1.0462631 -0.58594744 0.48927245 -2166.6547 0 397800 -2166.6547 -2166.6547 0.017988891 0.056591514 -0.023659958 0.021035116 -2166.6547 0 397900 -2166.6547 -2166.6547 -0.013374741 -0.0045193809 -0.015874952 -0.01972989 -2166.6547 0 398000 -2166.6547 -2166.6547 0.00061394868 0.00147359 0.0023175951 -0.0019493391 -2166.6547 0 398060 -2166.6547 -2166.6547 0.0015572339 0.0017123463 0.001685484 0.0012738713 -2166.6547 0 Loop time of 2.22845 on 1 procs for 1045 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 = -2166.53572322 -2166.65472555 -2166.65472555 Force two-norm initial, final = 20.1049 1.2768e-05 Force max component initial, final = 19.7186 6.42234e-06 Final line search alpha, max atom move = 1 6.42234e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4727 | 1.4727 | 1.4727 | 0.0 | 66.08 Neigh | 0.4616 | 0.4616 | 0.4616 | 0.0 | 20.71 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 4.52 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.06 Other | | 0.1917 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 424 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398060 -2165.0987 -2165.0987 2046.4321 -99.903822 136.6828 6102.5174 -2165.0987 0 398100 -2165.2454 -2165.2454 266.40778 164.3309 56.460782 578.43166 -2165.2454 0 398200 -2165.2545 -2165.2545 4.6746626 6.1766797 4.6474013 3.1999067 -2165.2545 0 398300 -2165.2551 -2165.2551 -2.8883305 2.1685597 -4.2901741 -6.543377 -2165.2551 0 398400 -2165.2551 -2165.2551 -1.3263173 1.9209943 0.89830782 -6.7982541 -2165.2551 0 398500 -2165.2551 -2165.2551 -0.14620203 0.38209401 -0.57246996 -0.24823012 -2165.2551 0 398600 -2165.2551 -2165.2551 -0.0098704363 0.038591452 -0.055275735 -0.012927026 -2165.2551 0 398700 -2165.2551 -2165.2551 -0.00060800118 -0.0008587232 -0.00064945403 -0.00031582632 -2165.2551 0 398748 -2165.2551 -2165.2551 -0.016444482 -0.023231769 -0.012396396 -0.013705282 -2165.2551 0 Loop time of 1.91488 on 1 procs for 688 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.0987028 -2165.25508307 -2165.25508307 Force two-norm initial, final = 23.3304 0.000112717 Force max component initial, final = 22.8857 8.71768e-05 Final line search alpha, max atom move = 1 8.71768e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 61.58 Neigh | 0.53136 | 0.53136 | 0.53136 | 0.0 | 27.75 Comm | 0.071196 | 0.071196 | 0.071196 | 0.0 | 3.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Other | | 0.1321 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 321 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398748 -2163.6843 -2163.6843 2111.6191 -212.56278 202.53468 6344.8855 -2163.6843 0 398800 -2163.8376 -2163.8376 355.57867 217.18839 642.1873 207.36033 -2163.8376 0 398900 -2163.8475 -2163.8475 7.8143627 106.75436 -29.347438 -53.963829 -2163.8475 0 399000 -2163.848 -2163.848 0.63747014 1.2099763 -3.3427355 4.0451696 -2163.848 0 399100 -2163.848 -2163.848 -0.48564322 -1.8566274 -3.3048426 3.7045403 -2163.848 0 399200 -2163.848 -2163.848 0.34728193 0.34619669 -0.12485736 0.82050645 -2163.848 0 399300 -2163.848 -2163.848 -0.084834863 -0.19598216 -0.084689641 0.026167213 -2163.848 0 399400 -2163.848 -2163.848 0.041121308 0.16959428 0.045233697 -0.091464051 -2163.848 0 399500 -2163.848 -2163.848 -0.03082439 -0.029310015 -0.022050414 -0.04111274 -2163.848 0 399600 -2163.848 -2163.848 -0.03798295 -0.040411687 -0.035385201 -0.038151962 -2163.848 0 399700 -2163.848 -2163.848 -0.044630714 -0.0070989604 -0.073367587 -0.053425595 -2163.848 0 399800 -2163.848 -2163.848 -0.017519775 -0.020240675 -0.0088212261 -0.023497426 -2163.848 0 399900 -2163.848 -2163.848 0.00043700782 0.0003937176 0.00046740105 0.0004499048 -2163.848 0 400000 -2163.848 -2163.848 6.8147404e-05 0.0001216469 4.9361013e-05 3.3434297e-05 -2163.848 0 400100 -2163.848 -2163.848 3.8821948e-07 -4.33843e-06 -1.2715056e-06 6.7745941e-06 -2163.848 0 400200 -2163.848 -2163.848 4.2517063e-08 3.6689558e-08 5.2584952e-08 3.8276679e-08 -2163.848 0 400300 -2163.848 -2163.848 -4.3041224e-09 -6.0298916e-09 -4.0033371e-09 -2.8791386e-09 -2163.848 0 400319 -2163.848 -2163.848 -9.7320178e-09 -1.0358583e-08 1.6159058e-09 -2.0453376e-08 -2163.848 0 Loop time of 2.82016 on 1 procs for 1571 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 = -2163.68432213 -2163.84804147 -2163.84804147 Force two-norm initial, final = 24.2692 1.10902e-10 Force max component initial, final = 23.806 7.67366e-11 Final line search alpha, max atom move = 1 7.67366e-11 Iterations, force evaluations = 1571 3142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0227 | 2.0227 | 2.0227 | 0.0 | 71.72 Neigh | 0.43359 | 0.43359 | 0.43359 | 0.0 | 15.37 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 4.27 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.06 Other | | 0.2413 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 389 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400319 -2162.3824 -2162.3824 1993.0417 -312.97702 223.13321 6068.9689 -2162.3824 0 400400 -2162.5273 -2162.5273 9.4722952 10.402398 51.675258 -33.66077 -2162.5273 0 400500 -2162.5303 -2162.5303 -26.453416 -42.006156 -53.953009 16.598918 -2162.5303 0 400600 -2162.5303 -2162.5303 -6.7425707 2.180466 -21.110362 -1.2978163 -2162.5303 0 400700 -2162.5303 -2162.5303 2.7338061 -0.59257821 7.658392 1.1356046 -2162.5303 0 400800 -2162.5303 -2162.5303 -1.300554 -1.1076555 -1.5770155 -1.2169911 -2162.5303 0 400900 -2162.5303 -2162.5303 -0.098530428 -0.020237566 -0.13507132 -0.14028239 -2162.5303 0 401000 -2162.5303 -2162.5303 -0.011270561 -0.01724237 -0.0021686801 -0.014400633 -2162.5303 0 401100 -2162.5303 -2162.5303 -0.037130703 -0.03332772 -0.039646636 -0.038417754 -2162.5303 0 401200 -2162.5303 -2162.5303 -0.014486113 -0.0096170843 -0.018619829 -0.015221427 -2162.5303 0 401300 -2162.5303 -2162.5303 -0.0055681654 -0.0071518732 -0.0052081896 -0.0043444335 -2162.5303 0 401342 -2162.5303 -2162.5303 -0.025194743 -0.052045567 -0.0016042023 -0.021934459 -2162.5303 0 Loop time of 2.41635 on 1 procs for 1023 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 = -2162.38240898 -2162.53032881 -2162.53032881 Force two-norm initial, final = 23.2347 0.000215437 Force max component initial, final = 22.7822 0.00019549 Final line search alpha, max atom move = 1 0.00019549 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 68.58 Neigh | 0.40373 | 0.40373 | 0.40373 | 0.0 | 16.71 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 4.45 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.05 Other | | 0.2465 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 385 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401342 -2161.2364 -2161.2364 1787.0333 -365.72007 202.80781 5524.0122 -2161.2364 0 401400 -2161.3528 -2161.3528 -331.65732 -80.744633 -495.90363 -418.32368 -2161.3528 0 401500 -2161.3576 -2161.3576 -5.563469 -1.4308148 -10.931219 -4.3283728 -2161.3576 0 401600 -2161.3578 -2161.3578 0.77001953 1.2807669 0.15099506 0.87829665 -2161.3578 0 401700 -2161.3578 -2161.3578 -0.052538347 -0.20688286 -0.28601995 0.33528777 -2161.3578 0 401800 -2161.3578 -2161.3578 0.42932539 -0.38618283 0.72242391 0.95173508 -2161.3578 0 401900 -2161.3578 -2161.3578 -0.068720581 0.63802649 0.0051308119 -0.84931904 -2161.3578 0 402000 -2161.3578 -2161.3578 -0.0313854 -0.099715378 -0.0187478 0.024306977 -2161.3578 0 402048 -2161.3578 -2161.3578 0.038382844 0.036254014 0.043906229 0.034988288 -2161.3578 0 Loop time of 2.0494 on 1 procs for 706 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 = -2161.23640722 -2161.35778482 -2161.35778482 Force two-norm initial, final = 21.1631 0.000402927 Force max component initial, final = 20.7469 0.00016497 Final line search alpha, max atom move = 1 0.00016497 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3302 | 1.3302 | 1.3302 | 0.0 | 64.91 Neigh | 0.47455 | 0.47455 | 0.47455 | 0.0 | 23.16 Comm | 0.066196 | 0.066196 | 0.066196 | 0.0 | 3.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0044343 | 0.0044343 | 0.0044343 | 0.0 | 0.22 Other | | 0.1738 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 367 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402048 -2160.2628 -2160.2628 1528.3111 -358.43327 184.31605 4759.0504 -2160.2628 0 402100 -2160.3481 -2160.3481 -16.436428 -69.642408 -4.5263291 24.859453 -2160.3481 0 402200 -2160.3536 -2160.3536 11.784768 42.236311 14.981419 -21.863426 -2160.3536 0 402300 -2160.3538 -2160.3538 0.23424379 -4.135472 -3.4400541 8.2782575 -2160.3538 0 402400 -2160.3539 -2160.3539 -1.3071275 1.4195929 -6.2155358 0.87456046 -2160.3539 0 402500 -2160.3539 -2160.3539 0.6147514 0.61702292 -1.0304891 2.2577204 -2160.3539 0 402600 -2160.3539 -2160.3539 0.63320129 0.43764908 0.080256783 1.381698 -2160.3539 0 402700 -2160.3539 -2160.3539 0.62380049 1.7749434 -0.12123873 0.21769677 -2160.3539 0 402800 -2160.3539 -2160.3539 -0.16739719 0.46249248 -0.99839919 0.033715125 -2160.3539 0 402900 -2160.3539 -2160.3539 -0.24262977 -0.93898698 -0.2472771 0.45837476 -2160.3539 0 403000 -2160.3539 -2160.3539 -0.085433773 -0.1864947 -0.013352647 -0.056453971 -2160.3539 0 403023 -2160.3539 -2160.3539 0.078227235 0.013645935 0.063094724 0.15794105 -2160.3539 0 Loop time of 1.86796 on 1 procs for 975 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.26281838 -2160.35387141 -2160.35387141 Force two-norm initial, final = 18.2496 0.000715168 Force max component initial, final = 17.8822 0.000593458 Final line search alpha, max atom move = 1 0.000593458 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1476 | 1.1476 | 1.1476 | 0.0 | 61.44 Neigh | 0.50376 | 0.50376 | 0.50376 | 0.0 | 26.97 Comm | 0.075451 | 0.075451 | 0.075451 | 0.0 | 4.04 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1399 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 484 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403023 -2159.4598 -2159.4598 1252.9649 -355.81772 170.61428 3944.0981 -2159.4598 0 403100 -2159.5216 -2159.5216 -55.632927 -38.078264 68.549169 -197.36969 -2159.5216 0 403200 -2159.5232 -2159.5232 18.781432 -17.574403 37.811708 36.106992 -2159.5232 0 403300 -2159.5233 -2159.5233 -3.2632113 -1.4865544 1.0975766 -9.4006561 -2159.5233 0 403400 -2159.5233 -2159.5233 1.5594451 4.691625 -1.5771563 1.5638665 -2159.5233 0 403500 -2159.5233 -2159.5233 -0.11550613 -0.072655978 -0.019278644 -0.25458376 -2159.5233 0 403600 -2159.5233 -2159.5233 -0.025884082 -0.18142054 0.23135914 -0.12759084 -2159.5233 0 403700 -2159.5233 -2159.5233 -0.0085780199 0.0050750339 0.00058118787 -0.031390281 -2159.5233 0 403800 -2159.5233 -2159.5233 -0.0010043258 -0.00043094149 6.3805444e-05 -0.0026458414 -2159.5233 0 403900 -2159.5233 -2159.5233 -0.0012798382 -0.0014777546 -0.0011337734 -0.0012279866 -2159.5233 0 404000 -2159.5233 -2159.5233 -3.3218108e-06 -6.3383407e-06 -4.1813628e-06 5.5427114e-07 -2159.5233 0 404019 -2159.5233 -2159.5233 3.7218261e-06 -2.2040912e-05 -5.2459984e-06 3.8452389e-05 -2159.5233 0 Loop time of 1.84064 on 1 procs for 996 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 = -2159.45981101 -2159.52328171 -2159.52328171 Force two-norm initial, final = 15.1484 1.68063e-07 Force max component initial, final = 14.826 1.44543e-07 Final line search alpha, max atom move = 1 1.44543e-07 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 67.54 Neigh | 0.36424 | 0.36424 | 0.36424 | 0.0 | 19.79 Comm | 0.083016 | 0.083016 | 0.083016 | 0.0 | 4.51 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.06 Other | | 0.1488 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 368 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404019 -2158.8242 -2158.8242 996.76975 -289.57309 129.42225 3150.4601 -2158.8242 0 404100 -2158.8637 -2158.8637 -74.468885 -86.103279 -72.846547 -64.456829 -2158.8637 0 404200 -2158.8649 -2158.8649 0.5913417 -0.1042069 1.3700984 0.50813359 -2158.8649 0 404300 -2158.8649 -2158.8649 -0.94095352 0.1881115 -1.0669179 -1.9440541 -2158.8649 0 404400 -2158.8649 -2158.8649 0.16061968 -0.049589242 0.37823256 0.15321571 -2158.8649 0 404500 -2158.8649 -2158.8649 0.013239979 0.23324956 -0.80846532 0.61493569 -2158.8649 0 404600 -2158.8649 -2158.8649 0.44079051 0.45702747 0.43302403 0.43232004 -2158.8649 0 404700 -2158.8649 -2158.8649 -0.24501041 -0.42956147 -0.19194083 -0.11352891 -2158.8649 0 404800 -2158.8649 -2158.8649 0.030790864 0.10824035 0.034243301 -0.050111062 -2158.8649 0 404900 -2158.8649 -2158.8649 0.0045722761 0.0034294636 0.008439835 0.0018475298 -2158.8649 0 405000 -2158.8649 -2158.8649 0.0020156494 0.0015611275 0.00044318217 0.0040426386 -2158.8649 0 405100 -2158.8649 -2158.8649 -7.7974008e-07 -5.7541373e-06 1.6969885e-05 -1.3554968e-05 -2158.8649 0 405200 -2158.8649 -2158.8649 -5.5269764e-08 -6.3544026e-08 -5.7339057e-08 -4.492621e-08 -2158.8649 0 405234 -2158.8649 -2158.8649 -2.4505336e-09 -5.0062452e-09 -1.6978353e-08 1.4632998e-08 -2158.8649 0 Loop time of 2.99665 on 1 procs for 1215 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 = -2158.82422234 -2158.86489763 -2158.86489763 Force two-norm initial, final = 12.1 2.06394e-10 Force max component initial, final = 11.8468 6.38608e-11 Final line search alpha, max atom move = 1 6.38608e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1913 | 2.1913 | 2.1913 | 0.0 | 73.12 Neigh | 0.4131 | 0.4131 | 0.4131 | 0.0 | 13.79 Comm | 0.083084 | 0.083084 | 0.083084 | 0.0 | 2.77 Output | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 0.32 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.05 Other | | 0.2983 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 339 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405234 -2158.3519 -2158.3519 742.391 -233.105 116.0329 2344.2451 -2158.3519 0 405300 -2158.3737 -2158.3737 -60.647494 81.456505 -127.58574 -135.81324 -2158.3737 0 405400 -2158.3747 -2158.3747 -29.201259 39.896151 -85.021849 -42.478079 -2158.3747 0 405500 -2158.3748 -2158.3748 0.13850556 4.6285565 -2.3022086 -1.9108311 -2158.3748 0 405600 -2158.3748 -2158.3748 -2.8858912 -1.9044221 -5.1374901 -1.6157614 -2158.3748 0 405700 -2158.3748 -2158.3748 0.00113537 0.00058006702 -0.0071571944 0.0099832374 -2158.3748 0 405800 -2158.3748 -2158.3748 0.00054149711 0.00057522938 0.00050333875 0.00054592321 -2158.3748 0 405900 -2158.3748 -2158.3748 1.1039093e-05 6.9892278e-06 1.0119065e-05 1.6008986e-05 -2158.3748 0 406000 -2158.3748 -2158.3748 -7.6604554e-08 1.6548716e-07 -4.7722033e-07 8.1919511e-08 -2158.3748 0 406100 -2158.3748 -2158.3748 -4.6250185e-08 -8.7986463e-08 -9.936176e-09 -4.0827917e-08 -2158.3748 0 406142 -2158.3748 -2158.3748 -3.416128e-08 -2.4566674e-08 2.7814945e-08 -1.0573211e-07 -2158.3748 0 Loop time of 2.63061 on 1 procs for 908 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.35193547 -2158.37476149 -2158.37476149 Force two-norm initial, final = 9.01363 4.27428e-10 Force max component initial, final = 8.81767 3.97703e-10 Final line search alpha, max atom move = 1 3.97703e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.941 | 1.941 | 1.941 | 0.0 | 73.79 Neigh | 0.40434 | 0.40434 | 0.40434 | 0.0 | 15.37 Comm | 0.099205 | 0.099205 | 0.099205 | 0.0 | 3.77 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.04 Other | | 0.1847 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 265 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406142 -2158.0381 -2158.0381 478.28852 -175.81451 58.161761 1552.5183 -2158.0381 0 406200 -2158.0479 -2158.0479 -43.81946 -139.65631 -97.925292 106.12322 -2158.0479 0 406300 -2158.0483 -2158.0483 -0.88046386 -0.96777101 -1.4353396 -0.23828103 -2158.0483 0 406400 -2158.0483 -2158.0483 -16.838177 -32.215047 -3.4275944 -14.871889 -2158.0483 0 406500 -2158.0483 -2158.0483 -0.96941849 1.0377867 -2.2608427 -1.6851995 -2158.0483 0 406544 -2158.0483 -2158.0483 -0.03909415 -0.039044376 -0.048026949 -0.030211125 -2158.0483 0 Loop time of 0.970052 on 1 procs for 402 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 = -2158.03810725 -2158.04826969 -2158.04826969 Force two-norm initial, final = 5.97515 0.0004684 Force max component initial, final = 5.84092 0.000180711 Final line search alpha, max atom move = 1 0.000180711 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53563 | 0.53563 | 0.53563 | 0.0 | 55.22 Neigh | 0.32293 | 0.32293 | 0.32293 | 0.0 | 33.29 Comm | 0.040357 | 0.040357 | 0.040357 | 0.0 | 4.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.07052 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 263 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406544 -2157.879 -2157.879 269.87697 -47.221447 42.164001 814.68835 -2157.879 0 406600 -2157.8816 -2157.8816 11.44125 23.388393 -1.9749641 12.910322 -2157.8816 0 406700 -2157.8817 -2157.8817 -3.3930387 -9.1946304 -0.71692198 -0.26756376 -2157.8817 0 406800 -2157.8817 -2157.8817 -0.68770301 -3.2905783 0.26153806 0.96593118 -2157.8817 0 406900 -2157.8817 -2157.8817 0.0093977536 0.066675056 -0.16342721 0.12494542 -2157.8817 0 407000 -2157.8817 -2157.8817 -0.0096952647 -0.48018573 -0.090763203 0.54186314 -2157.8817 0 407100 -2157.8817 -2157.8817 -0.00093942244 -0.045129114 0.046663281 -0.0043524335 -2157.8817 0 407200 -2157.8817 -2157.8817 0.39585818 0.5509228 0.57174583 0.064905898 -2157.8817 0 407300 -2157.8817 -2157.8817 -0.030911039 0.01190566 -0.1436057 0.038966922 -2157.8817 0 407338 -2157.8817 -2157.8817 -0.02004613 -0.024017494 -0.018551698 -0.017569198 -2157.8817 0 Loop time of 1.4011 on 1 procs for 794 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 = -2157.87899583 -2157.88173776 -2157.88173776 Force two-norm initial, final = 3.12064 0.000157525 Force max component initial, final = 3.06548 9.03795e-05 Final line search alpha, max atom move = 1 9.03795e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99404 | 0.99404 | 0.99404 | 0.0 | 70.95 Neigh | 0.2211 | 0.2211 | 0.2211 | 0.0 | 15.78 Comm | 0.055245 | 0.055245 | 0.055245 | 0.0 | 3.94 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1296 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 214 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407338 -2157.8736 -2157.8736 3.5337315 -9.1616938 -1.8191925 21.582081 -2157.8736 0 407400 -2157.8736 -2157.8736 -0.18198399 -0.080406373 -0.21154493 -0.25400066 -2157.8736 0 407500 -2157.8736 -2157.8736 0.24400458 0.58115999 0.2372877 -0.086433958 -2157.8736 0 407600 -2157.8736 -2157.8736 0.03124399 0.034452836 -0.035221477 0.094500612 -2157.8736 0 407700 -2157.8736 -2157.8736 -0.00054348447 0.019994958 0.0015728463 -0.023198258 -2157.8736 0 407775 -2157.8736 -2157.8736 -0.0036686494 -0.0054034472 -0.0098234395 0.0042209385 -2157.8736 0 Loop time of 0.676441 on 1 procs for 437 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 = -2157.87355932 -2157.87356507 -2157.87356507 Force two-norm initial, final = 0.0927162 4.57105e-05 Force max component initial, final = 0.0812147 3.69663e-05 Final line search alpha, max atom move = 1 3.69663e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54968 | 0.54968 | 0.54968 | 0.0 | 81.26 Neigh | 0.029307 | 0.029307 | 0.029307 | 0.0 | 4.33 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.66 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.08 Other | | 0.07204 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407775 -2158.0214 -2158.0214 -200.49664 88.18244 -18.096431 -671.57591 -2158.0214 0 407800 -2158.0231 -2158.0231 -15.224679 -21.728257 -18.255621 -5.6901594 -2158.0231 0 407900 -2158.0234 -2158.0234 -14.015722 -13.50667 -9.3608842 -19.17961 -2158.0234 0 408000 -2158.0235 -2158.0235 -0.19030658 -0.13182795 -0.14654196 -0.29254984 -2158.0235 0 408100 -2158.0235 -2158.0235 -0.20684704 0.11642364 -0.95150431 0.21453954 -2158.0235 0 408200 -2158.0235 -2158.0235 -0.89074442 -1.6904103 0.66758028 -1.6494033 -2158.0235 0 408300 -2158.0235 -2158.0235 -0.039939108 -0.054338232 -0.034658635 -0.030820456 -2158.0235 0 408400 -2158.0235 -2158.0235 0.0015252993 0.011294631 -0.017137301 0.010418569 -2158.0235 0 408493 -2158.0235 -2158.0235 0.034380522 0.053899633 0.019638129 0.029603804 -2158.0235 0 Loop time of 1.487 on 1 procs for 718 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 = -2158.0214182 -2158.02345216 -2158.02345216 Force two-norm initial, final = 2.59042 0.000243139 Force max component initial, final = 2.52719 0.000202814 Final line search alpha, max atom move = 1 0.000202814 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 68.00 Neigh | 0.29652 | 0.29652 | 0.29652 | 0.0 | 19.94 Comm | 0.064354 | 0.064354 | 0.064354 | 0.0 | 4.33 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1139 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 232 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408493 -2158.3238 -2158.3238 -427.50063 156.50226 -50.815914 -1388.1882 -2158.3238 0 408500 -2158.3296 -2158.3296 -27.126918 -57.97946 -63.476915 40.075623 -2158.3296 0 408600 -2158.3324 -2158.3324 0.52871378 -29.710326 10.675248 20.62122 -2158.3324 0 408700 -2158.3325 -2158.3325 -32.214952 -52.574321 -7.7111501 -36.359385 -2158.3325 0 408800 -2158.3325 -2158.3325 0.47567796 1.1598543 -0.15336681 0.42054641 -2158.3325 0 408900 -2158.3325 -2158.3325 0.052337274 0.15304851 0.74216941 -0.7382061 -2158.3325 0 409000 -2158.3325 -2158.3325 0.35567608 0.55238182 0.17133872 0.34330771 -2158.3325 0 409100 -2158.3325 -2158.3325 0.0039399198 -0.037461798 -0.0025442356 0.051825793 -2158.3325 0 409157 -2158.3325 -2158.3325 -0.01747704 -0.087392017 0.075630013 -0.040669114 -2158.3325 0 Loop time of 1.17699 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 = -2158.32381328 -2158.33253159 -2158.33253159 Force two-norm initial, final = 5.34234 0.000474691 Force max component initial, final = 5.22352 0.000328792 Final line search alpha, max atom move = 1 0.000328792 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74789 | 0.74789 | 0.74789 | 0.0 | 63.54 Neigh | 0.28558 | 0.28558 | 0.28558 | 0.0 | 24.26 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 4.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.09262 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 300 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409157 -2158.7841 -2158.7841 -655.75033 196.3742 -84.374167 -2079.251 -2158.7841 0 409200 -2158.8028 -2158.8028 -350.46124 -501.60582 -232.11461 -317.66328 -2158.8028 0 409300 -2158.8041 -2158.8041 -7.6408748 -1.0780409 5.5971427 -27.441726 -2158.8041 0 409400 -2158.8041 -2158.8041 0.14834313 0.60211772 1.3051533 -1.4622416 -2158.8041 0 409500 -2158.8041 -2158.8041 1.0971964 1.6390208 0.27027896 1.3822896 -2158.8041 0 409600 -2158.8041 -2158.8041 0.053190586 -0.32118071 0.087714116 0.39303835 -2158.8041 0 409641 -2158.8041 -2158.8041 -0.038220464 0.097691276 0.085512203 -0.29786487 -2158.8041 0 Loop time of 0.938382 on 1 procs for 484 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 = -2158.78414016 -2158.80410667 -2158.80410667 Force two-norm initial, final = 7.98836 0.00123978 Force max component initial, final = 7.82281 0.00112066 Final line search alpha, max atom move = 1 0.00112066 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55234 | 0.55234 | 0.55234 | 0.0 | 58.86 Neigh | 0.2788 | 0.2788 | 0.2788 | 0.0 | 29.71 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 4.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.06597 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 298 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409641 -2159.4071 -2159.4071 -876.24699 234.84104 -112.6899 -2750.8921 -2159.4071 0 409700 -2159.4412 -2159.4412 -54.915483 172.51312 -154.23971 -183.01986 -2159.4412 0 409800 -2159.4427 -2159.4427 -19.629024 -35.489968 -28.176058 4.7789531 -2159.4427 0 409900 -2159.4428 -2159.4428 -5.9204479 -1.3947138 -7.2397142 -9.1269158 -2159.4428 0 410000 -2159.4428 -2159.4428 0.73186516 1.1577657 0.86527499 0.1725548 -2159.4428 0 410100 -2159.4428 -2159.4428 0.16004735 0.44438965 -0.11175667 0.14750907 -2159.4428 0 410200 -2159.4428 -2159.4428 -2.1894229 -1.3865578 -4.0852369 -1.0964738 -2159.4428 0 410300 -2159.4428 -2159.4428 0.0588456 0.1501775 -0.0064665762 0.032825879 -2159.4428 0 410400 -2159.4428 -2159.4428 0.0047311377 -0.011907228 -0.0081816239 0.034282265 -2159.4428 0 410500 -2159.4428 -2159.4428 -0.023774662 -0.078163027 0.0079996953 -0.0011606556 -2159.4428 0 410600 -2159.4428 -2159.4428 0.033345451 0.021328763 0.048864132 0.029843457 -2159.4428 0 410700 -2159.4428 -2159.4428 0.00066183657 -0.0023469218 -0.0060333635 0.010365795 -2159.4428 0 410800 -2159.4428 -2159.4428 2.1968998e-05 2.7370507e-05 6.7584615e-05 -2.9048129e-05 -2159.4428 0 410900 -2159.4428 -2159.4428 1.0242212e-06 -1.2732365e-05 2.35668e-05 -7.761772e-06 -2159.4428 0 410995 -2159.4428 -2159.4428 -1.924166e-07 7.7845995e-07 4.2188694e-07 -1.7775967e-06 -2159.4428 0 Loop time of 2.83452 on 1 procs for 1354 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 = -2159.40707889 -2159.44276987 -2159.44276987 Force two-norm initial, final = 10.5602 1.45755e-08 Force max component initial, final = 10.3476 6.6865e-09 Final line search alpha, max atom move = 1 6.6865e-09 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.084 | 2.084 | 2.084 | 0.0 | 73.52 Neigh | 0.32046 | 0.32046 | 0.32046 | 0.0 | 11.31 Comm | 0.13887 | 0.13887 | 0.13887 | 0.0 | 4.90 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.05 Other | | 0.2893 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 330 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410995 -2160.1971 -2160.1971 -1087.6989 280.03749 -147.2013 -3395.9328 -2160.1971 0 411000 -2160.2331 -2160.2331 -585.11386 124.4889 43.201075 -1923.0316 -2160.2331 0 411100 -2160.2515 -2160.2515 9.5154134 27.637806 3.8008828 -2.8924482 -2160.2515 0 411200 -2160.2527 -2160.2527 5.1673398 3.8646837 38.426012 -26.788677 -2160.2527 0 411300 -2160.2527 -2160.2527 17.97687 15.594124 10.487959 27.848527 -2160.2527 0 411400 -2160.2527 -2160.2527 2.9469625 10.568937 -5.3276273 3.5995776 -2160.2527 0 411500 -2160.2527 -2160.2527 -0.19085469 -0.39718555 0.073209827 -0.24858835 -2160.2527 0 411600 -2160.2527 -2160.2527 0.15323323 0.18454539 -0.0055490412 0.28070334 -2160.2527 0 411700 -2160.2527 -2160.2527 -0.065852198 -0.088549344 -0.085875835 -0.023131414 -2160.2527 0 411800 -2160.2527 -2160.2527 0.0059529284 0.030588447 -0.15883561 0.14610595 -2160.2527 0 411900 -2160.2527 -2160.2527 0.012162017 0.035763677 0.010593551 -0.0098711762 -2160.2527 0 411964 -2160.2527 -2160.2527 -0.0044626051 -0.0056425521 -0.0062028095 -0.0015424537 -2160.2527 0 Loop time of 2.23916 on 1 procs for 969 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 = -2160.19713175 -2160.25272615 -2160.25272615 Force two-norm initial, final = 13.0339 4.92744e-05 Force max component initial, final = 12.7704 2.33186e-05 Final line search alpha, max atom move = 1 2.33186e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 64.80 Neigh | 0.52721 | 0.52721 | 0.52721 | 0.0 | 23.55 Comm | 0.094126 | 0.094126 | 0.094126 | 0.0 | 4.20 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.05 Other | | 0.1653 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 378 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411964 -2161.1569 -2161.1569 -1309.8907 280.63354 -182.61314 -4027.6924 -2161.1569 0 412000 -2161.2291 -2161.2291 -154.79571 178.05039 -28.861683 -613.57584 -2161.2291 0 412100 -2161.2361 -2161.2361 -57.189216 -124.61421 -39.019759 -7.9336729 -2161.2361 0 412200 -2161.2363 -2161.2363 -8.3184618 -12.476362 -5.2272948 -7.251729 -2161.2363 0 412300 -2161.2363 -2161.2363 1.595726 1.3116797 3.3389023 0.13659611 -2161.2363 0 412400 -2161.2363 -2161.2363 0.54061155 -1.3224665 2.81838 0.1259211 -2161.2363 0 412500 -2161.2363 -2161.2363 0.12343979 -0.0021879728 0.21936508 0.15314226 -2161.2363 0 412600 -2161.2363 -2161.2363 -0.011182247 -0.0088598845 -0.00018912731 -0.024497731 -2161.2363 0 412700 -2161.2363 -2161.2363 -0.00048415784 -0.016134999 0.01185751 0.0028250157 -2161.2363 0 412800 -2161.2363 -2161.2363 0.00026293573 0.00014665316 -0.00010746625 0.00074962028 -2161.2363 0 412847 -2161.2363 -2161.2363 -3.775585e-05 -0.00016468342 -0.00016902405 0.00022043992 -2161.2363 0 Loop time of 2.6265 on 1 procs for 883 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 = -2161.1569347 -2161.23633473 -2161.23633473 Force two-norm initial, final = 15.4417 1.5461e-06 Force max component initial, final = 15.141 8.28687e-07 Final line search alpha, max atom move = 1 8.28687e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7441 | 1.7441 | 1.7441 | 0.0 | 66.40 Neigh | 0.52931 | 0.52931 | 0.52931 | 0.0 | 20.15 Comm | 0.1351 | 0.1351 | 0.1351 | 0.0 | 5.14 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.04 Other | | 0.2168 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 385 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412847 -2162.2846 -2162.2846 -1470.0179 309.18131 -174.16863 -4545.0663 -2162.2846 0 412900 -2162.3824 -2162.3824 -134.58309 -240.83805 -40.104311 -122.8069 -2162.3824 0 413000 -2162.3887 -2162.3887 5.6121829 13.621109 -12.363008 15.578448 -2162.3887 0 413100 -2162.389 -2162.389 -1.0406201 -3.0388091 2.2016594 -2.2847105 -2162.389 0 413200 -2162.389 -2162.389 -11.684731 -35.714689 9.6754326 -9.0149352 -2162.389 0 413300 -2162.389 -2162.389 0.68506293 -0.40043409 2.1887739 0.26684897 -2162.389 0 413400 -2162.389 -2162.389 -1.3770008 -2.4068385 -2.3282932 0.60412908 -2162.389 0 413500 -2162.389 -2162.389 0.11992666 1.4964433 0.88190835 -2.0185716 -2162.389 0 413600 -2162.389 -2162.389 0.030507597 0.12527069 0.057099637 -0.090847541 -2162.389 0 413660 -2162.389 -2162.389 0.00049418946 0.00019342069 0.0010678997 0.00022124802 -2162.389 0 Loop time of 2.23808 on 1 procs for 813 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.28457031 -2162.3889812 -2162.3889812 Force two-norm initial, final = 17.4199 1.25117e-05 Force max component initial, final = 17.0789 4.0112e-06 Final line search alpha, max atom move = 1 4.0112e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 56.72 Neigh | 0.69484 | 0.69484 | 0.69484 | 0.0 | 31.05 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 4.68 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.168 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 463 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413660 -2163.5625 -2163.5625 -1639.9035 258.75375 -183.36598 -4995.0984 -2163.5625 0 413700 -2163.6802 -2163.6802 -200.03899 -579.19825 111.91917 -132.8379 -2163.6802 0 413800 -2163.6893 -2163.6893 30.387088 8.8133341 47.675212 34.672719 -2163.6893 0 413900 -2163.6898 -2163.6898 22.119478 28.310115 42.243743 -4.1954241 -2163.6898 0 414000 -2163.6899 -2163.6899 1.829311 8.0178329 -7.2322819 4.7023821 -2163.6899 0 414100 -2163.6899 -2163.6899 1.1795947 -0.65395847 2.1365574 2.056185 -2163.6899 0 414143 -2163.6899 -2163.6899 -0.061011534 -0.076612608 -0.03720643 -0.069215563 -2163.6899 0 Loop time of 1.06182 on 1 procs for 483 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 = -2163.56247286 -2163.68987708 -2163.68987708 Force two-norm initial, final = 19.1214 0.000512032 Force max component initial, final = 18.7614 0.000287585 Final line search alpha, max atom move = 1 0.000287585 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56048 | 0.56048 | 0.56048 | 0.0 | 52.78 Neigh | 0.36685 | 0.36685 | 0.36685 | 0.0 | 34.55 Comm | 0.047359 | 0.047359 | 0.047359 | 0.0 | 4.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.05 Other | | 0.08651 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 406 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414143 -2164.9467 -2164.9467 -1725.3925 182.44073 -166.07165 -5192.5466 -2164.9467 0 414200 -2165.0828 -2165.0828 54.238093 51.051267 49.385981 62.277029 -2165.0828 0 414300 -2165.0881 -2165.0881 -34.881751 -30.378064 -2.0696344 -72.197555 -2165.0881 0 414400 -2165.0884 -2165.0884 0.89325153 2.9228573 -0.88268247 0.63957975 -2165.0884 0 414500 -2165.0885 -2165.0885 -0.031768467 0.4496583 1.6026914 -2.1476551 -2165.0885 0 414600 -2165.0885 -2165.0885 0.26357198 -0.42711516 -1.4795498 2.6973809 -2165.0885 0 414700 -2165.0885 -2165.0885 0.26083513 0.37289494 0.20258695 0.2070235 -2165.0885 0 414800 -2165.0885 -2165.0885 0.14971067 -0.096284591 0.3780323 0.16738429 -2165.0885 0 414877 -2165.0885 -2165.0885 -0.02830501 -0.0060804382 -0.043581451 -0.035253139 -2165.0885 0 Loop time of 1.521 on 1 procs for 734 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 = -2164.94673463 -2165.08846212 -2165.08846212 Force two-norm initial, final = 19.863 0.000213669 Force max component initial, final = 19.4934 0.000163537 Final line search alpha, max atom move = 1 0.000163537 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89092 | 0.89092 | 0.89092 | 0.0 | 58.57 Neigh | 0.45268 | 0.45268 | 0.45268 | 0.0 | 29.76 Comm | 0.065012 | 0.065012 | 0.065012 | 0.0 | 4.27 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.1115 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 458 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414877 -2166.3534 -2166.3534 -1730.4193 53.72675 -128.75589 -5116.2287 -2166.3534 0 414900 -2166.4746 -2166.4746 -58.484541 31.663059 -217.7101 10.593423 -2166.4746 0 415000 -2166.4913 -2166.4913 70.107387 76.796064 272.84707 -139.32097 -2166.4913 0 415100 -2166.4925 -2166.4925 2.8506426 1.1030219 4.3241613 3.1247445 -2166.4925 0 415200 -2166.4925 -2166.4925 -3.9737768 -6.0338834 3.1202721 -9.007719 -2166.4925 0 415300 -2166.4925 -2166.4925 0.84525147 0.48609864 0.25709185 1.7925639 -2166.4925 0 415400 -2166.4925 -2166.4925 -0.27283083 -0.34601676 -0.21634758 -0.25612814 -2166.4925 0 415500 -2166.4925 -2166.4925 -0.098793478 -0.019022663 0.043786587 -0.32114436 -2166.4925 0 415547 -2166.4925 -2166.4925 0.0074860113 -0.014380739 0.039897341 -0.0030585685 -2166.4925 0 Loop time of 1.23956 on 1 procs for 670 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 = -2166.35344665 -2166.49252907 -2166.49252907 Force two-norm initial, final = 19.5544 0.000291335 Force max component initial, final = 19.1972 0.000149639 Final line search alpha, max atom move = 1 0.000149639 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75407 | 0.75407 | 0.75407 | 0.0 | 60.83 Neigh | 0.33709 | 0.33709 | 0.33709 | 0.0 | 27.19 Comm | 0.053919 | 0.053919 | 0.053919 | 0.0 | 4.35 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.09359 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 365 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415547 -2167.6444 -2167.6444 -1518.6664 -72.468506 10.754768 -4494.2854 -2167.6444 0 415600 -2167.7507 -2167.7507 -8.8979371 14.563671 18.570013 -59.827495 -2167.7507 0 415700 -2167.7545 -2167.7545 -5.1412301 -58.531549 38.891966 4.2158924 -2167.7545 0 415800 -2167.7545 -2167.7545 -6.6502661 9.5040663 -26.052428 -3.4024364 -2167.7545 0 415900 -2167.7546 -2167.7546 9.048635 -2.9217619 19.828094 10.239573 -2167.7546 0 416000 -2167.7546 -2167.7546 -0.78184737 0.14622317 -0.47861554 -2.0131497 -2167.7546 0 416100 -2167.7546 -2167.7546 0.40510625 0.36290861 1.2789887 -0.42657859 -2167.7546 0 416200 -2167.7546 -2167.7546 0.27060116 -0.15273894 0.94754076 0.017001667 -2167.7546 0 416300 -2167.7546 -2167.7546 0.35895859 0.55780002 0.12044377 0.39863198 -2167.7546 0 416400 -2167.7546 -2167.7546 0.035293782 -0.21266276 0.14091334 0.17763077 -2167.7546 0 416500 -2167.7546 -2167.7546 0.032150311 0.020789176 0.12035481 -0.044693053 -2167.7546 0 416600 -2167.7546 -2167.7546 0.02400432 -0.017168957 0.028995262 0.060186655 -2167.7546 0 416700 -2167.7546 -2167.7546 0.01203401 0.01493246 0.012311943 0.0088576285 -2167.7546 0 416800 -2167.7546 -2167.7546 0.000923248 0.00073874587 0.00092204763 0.0011089505 -2167.7546 0 416803 -2167.7546 -2167.7546 0.00025773672 0.00047129461 -0.00018969526 0.0004916108 -2167.7546 0 Loop time of 2.58037 on 1 procs for 1256 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 = -2167.64436864 -2167.75455652 -2167.75455652 Force two-norm initial, final = 17.1797 2.68869e-06 Force max component initial, final = 16.8553 1.84388e-06 Final line search alpha, max atom move = 1 1.84388e-06 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 68.58 Neigh | 0.49663 | 0.49663 | 0.49663 | 0.0 | 19.25 Comm | 0.092556 | 0.092556 | 0.092556 | 0.0 | 3.59 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.05 Other | | 0.22 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 449 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416803 -2168.6254 -2168.6254 -1137.9318 -263.91048 163.07977 -3312.9646 -2168.6254 0 416900 -2168.6831 -2168.6831 -21.487129 133.83599 -97.993122 -100.30426 -2168.6831 0 417000 -2168.6842 -2168.6842 -9.8316343 -5.0296051 -10.437619 -14.027679 -2168.6842 0 417100 -2168.6843 -2168.6843 -0.46708961 -0.77598068 -0.058849101 -0.56643906 -2168.6843 0 417200 -2168.6843 -2168.6843 -1.0159897 -0.049879152 -4.268017 1.2699272 -2168.6843 0 417300 -2168.6843 -2168.6843 0.39507516 -0.65431789 1.3153886 0.52415479 -2168.6843 0 417398 -2168.6843 -2168.6843 0.1389337 -0.02828957 0.26716836 0.17792231 -2168.6843 0 Loop time of 1.07859 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.62537878 -2168.68429836 -2168.68429836 Force two-norm initial, final = 12.7167 0.00152674 Force max component initial, final = 12.4197 0.00100126 Final line search alpha, max atom move = 1 0.00100126 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60896 | 0.60896 | 0.60896 | 0.0 | 56.46 Neigh | 0.34943 | 0.34943 | 0.34943 | 0.0 | 32.40 Comm | 0.048506 | 0.048506 | 0.048506 | 0.0 | 4.50 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.07105 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 420 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417398 -2169.0961 -2169.0961 -553.23895 -468.8952 352.03063 -1542.8523 -2169.0961 0 417400 -2169.0967 -2169.0967 -148.83059 -194.02241 -206.0307 -46.438667 -2169.0967 0 417500 -2169.1081 -2169.1081 -114.6936 -170.57128 2.0451154 -175.55464 -2169.1081 0 417600 -2169.1083 -2169.1083 1.6390751 12.11189 -9.6396903 2.4450252 -2169.1083 0 417700 -2169.1084 -2169.1084 4.4856292 6.5983638 4.4714566 2.3870672 -2169.1084 0 417800 -2169.1084 -2169.1084 -0.10189437 0.026109917 -0.18161479 -0.15017825 -2169.1084 0 417900 -2169.1084 -2169.1084 0.31554786 -0.56057816 2.035518 -0.52829623 -2169.1084 0 418000 -2169.1084 -2169.1084 -0.32752169 -0.2591139 -0.17657465 -0.54687651 -2169.1084 0 418100 -2169.1084 -2169.1084 0.057549245 0.071918736 0.04461903 0.05610997 -2169.1084 0 418200 -2169.1084 -2169.1084 0.003417709 0.0033862908 0.003706819 0.0031600171 -2169.1084 0 418300 -2169.1084 -2169.1084 0.00025583434 3.7708386e-05 0.00037322346 0.00035657117 -2169.1084 0 418400 -2169.1084 -2169.1084 1.8137577e-06 1.2555193e-06 2.2407007e-06 1.9450531e-06 -2169.1084 0 418500 -2169.1084 -2169.1084 5.3943588e-08 7.8787474e-07 3.8259328e-07 -1.0086373e-06 -2169.1084 0 418598 -2169.1084 -2169.1084 8.205697e-09 8.6618545e-09 7.310734e-09 8.6445025e-09 -2169.1084 0 Loop time of 1.86455 on 1 procs for 1200 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 = -2169.09605995 -2169.10835985 -2169.10835985 Force two-norm initial, final = 6.29213 6.04639e-11 Force max component initial, final = 5.78217 3.24588e-11 Final line search alpha, max atom move = 1 3.24588e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 70.79 Neigh | 0.30981 | 0.30981 | 0.30981 | 0.0 | 16.62 Comm | 0.074629 | 0.074629 | 0.074629 | 0.0 | 4.00 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.06 Other | | 0.1587 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 350 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418598 -2168.9638 -2168.9638 151.31267 -657.73343 562.2432 549.42824 -2168.9638 0 418600 -2168.9641 -2168.9641 2.2225859 57.001343 10.08128 -60.414866 -2168.9641 0 418700 -2168.9656 -2168.9656 -18.875476 -28.493097 2.9621475 -31.095479 -2168.9656 0 418800 -2168.9656 -2168.9656 -0.68037569 -7.2331672 4.7149368 0.47710333 -2168.9656 0 418900 -2168.9656 -2168.9656 -0.13632442 0.29483055 -0.32260026 -0.38120357 -2168.9656 0 419000 -2168.9656 -2168.9656 0.10042138 0.10167408 0.10276085 0.096829202 -2168.9656 0 419081 -2168.9656 -2168.9656 -0.011813444 -0.0074151118 -0.016216289 -0.01180893 -2168.9656 0 Loop time of 0.782733 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.96380417 -2168.96563232 -2168.96563232 Force two-norm initial, final = 3.86448 0.000226498 Force max component initial, final = 2.46467 6.07623e-05 Final line search alpha, max atom move = 1 6.07623e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50677 | 0.50677 | 0.50677 | 0.0 | 64.74 Neigh | 0.18325 | 0.18325 | 0.18325 | 0.0 | 23.41 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 4.22 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.06 Other | | 0.05913 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419081 -2168.3149 -2168.3149 843.55738 -695.45387 735.89825 2490.2277 -2168.3149 0 419100 -2168.3404 -2168.3404 -56.994106 878.24608 -819.21207 -230.01633 -2168.3404 0 419200 -2168.3441 -2168.3441 -19.808351 58.774072 -58.771574 -59.427551 -2168.3441 0 419300 -2168.3443 -2168.3443 0.74572793 0.82113573 1.683754 -0.26770591 -2168.3443 0 419400 -2168.3443 -2168.3443 -2.0617725 -2.4903692 -1.2272999 -2.4676484 -2168.3443 0 419500 -2168.3443 -2168.3443 1.5670364 2.8890549 -0.51373335 2.3257876 -2168.3443 0 419600 -2168.3443 -2168.3443 0.065900815 0.19182813 0.27251791 -0.26664359 -2168.3443 0 419700 -2168.3443 -2168.3443 -0.21167258 0.16509404 -0.52179158 -0.27832022 -2168.3443 0 419800 -2168.3443 -2168.3443 0.0044512037 0.011785637 -0.021231886 0.02279986 -2168.3443 0 419900 -2168.3443 -2168.3443 0.00085454561 0.0035319296 0.0018776443 -0.0028459371 -2168.3443 0 419955 -2168.3443 -2168.3443 -0.00039117545 0.0010328802 -0.00069785496 -0.0015085516 -2168.3443 0 Loop time of 1.54265 on 1 procs for 874 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 = -2168.31492392 -2168.34432719 -2168.34432719 Force two-norm initial, final = 10.2449 7.37008e-06 Force max component initial, final = 9.33176 5.65276e-06 Final line search alpha, max atom move = 1 5.65276e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 68.17 Neigh | 0.29693 | 0.29693 | 0.29693 | 0.0 | 19.25 Comm | 0.062287 | 0.062287 | 0.062287 | 0.0 | 4.04 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.06 Other | | 0.1307 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 326 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419955 -2167.3581 -2167.3581 1283.2748 -772.60444 810.5538 3811.8749 -2167.3581 0 420000 -2167.4195 -2167.4195 -29.197942 -48.060588 -28.210353 -11.322885 -2167.4195 0 420100 -2167.4228 -2167.4228 -29.200925 16.967418 -82.543021 -22.027173 -2167.4228 0 420200 -2167.4231 -2167.4231 -0.71068934 0.23147744 -1.1658055 -1.19774 -2167.4231 0 420300 -2167.4232 -2167.4232 -1.3362449 -1.4369012 0.69855138 -3.2703848 -2167.4232 0 420400 -2167.4232 -2167.4232 -2.3625526 -0.42295147 -3.9729517 -2.6917547 -2167.4232 0 420500 -2167.4232 -2167.4232 0.078599425 0.092850548 0.12431817 0.018629553 -2167.4232 0 420600 -2167.4232 -2167.4232 -0.019800578 -0.01491719 -0.027334285 -0.017150258 -2167.4232 0 420700 -2167.4232 -2167.4232 -0.0099252266 -0.032681559 -0.0022315886 0.0051374676 -2167.4232 0 420800 -2167.4232 -2167.4232 0.00058842872 0.0031135203 0.00072902369 -0.0020772578 -2167.4232 0 420900 -2167.4232 -2167.4232 1.6837767e-06 1.8995196e-05 -3.844212e-06 -1.0099654e-05 -2167.4232 0 421000 -2167.4232 -2167.4232 -5.8054448e-06 -5.9918768e-06 -6.5263893e-06 -4.8980683e-06 -2167.4232 0 421100 -2167.4232 -2167.4232 -1.1284701e-07 -9.8172499e-08 -1.4937896e-07 -9.0989561e-08 -2167.4232 0 421157 -2167.4232 -2167.4232 4.5880961e-08 4.0018525e-08 1.8460296e-08 7.9164062e-08 -2167.4232 0 Loop time of 1.87879 on 1 procs for 1202 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 = -2167.35807183 -2167.42315574 -2167.42315574 Force two-norm initial, final = 15.1562 3.5781e-10 Force max component initial, final = 14.2872 2.96691e-10 Final line search alpha, max atom move = 1 2.96691e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 69.57 Neigh | 0.33371 | 0.33371 | 0.33371 | 0.0 | 17.76 Comm | 0.085794 | 0.085794 | 0.085794 | 0.0 | 4.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.1508 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 350 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421157 -2166.6124 -2166.6124 1101.7608 255.73031 -96.577987 3146.1301 -2166.6124 0 421200 -2166.6541 -2166.6541 23.584605 13.236524 37.748263 19.769028 -2166.6541 0 421300 -2166.6563 -2166.6563 2.9279926 -23.608957 38.212371 -5.8194365 -2166.6563 0 421400 -2166.6565 -2166.6565 -1.7964663 -3.3430331 -3.697149 1.6507831 -2166.6565 0 421500 -2166.6565 -2166.6565 0.36375615 3.6184793 -1.0543972 -1.4728137 -2166.6565 0 421600 -2166.6565 -2166.6565 -0.052468631 0.84574145 -0.51296456 -0.49018279 -2166.6565 0 421700 -2166.6565 -2166.6565 -0.60581094 -1.1394387 -0.63356389 -0.044430262 -2166.6565 0 421800 -2166.6565 -2166.6565 0.020283562 0.065062103 -0.023396275 0.019184859 -2166.6565 0 421815 -2166.6565 -2166.6565 -0.05023164 -0.11160447 0.11042018 -0.14951063 -2166.6565 0 Loop time of 1.11645 on 1 procs for 658 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.61242674 -2166.65651152 -2166.65651152 Force two-norm initial, final = 12.0636 0.00082772 Force max component initial, final = 11.7954 0.000560521 Final line search alpha, max atom move = 1 0.000560521 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69604 | 0.69604 | 0.69604 | 0.0 | 62.34 Neigh | 0.28955 | 0.28955 | 0.28955 | 0.0 | 25.94 Comm | 0.047895 | 0.047895 | 0.047895 | 0.0 | 4.29 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.08216 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 340 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421815 -2165.4616 -2165.4616 1573.8511 -656.35271 681.79805 4696.1078 -2165.4616 0 421900 -2165.555 -2165.555 38.739868 -160.28185 -87.172357 363.67381 -2165.555 0 422000 -2165.5566 -2165.5566 5.088678 8.5911832 2.6578969 4.0169539 -2165.5566 0 422100 -2165.5568 -2165.5568 0.40390187 -0.79437076 0.53826016 1.4678162 -2165.5568 0 422200 -2165.5568 -2165.5568 -0.43833224 0.30800864 -0.55856035 -1.064445 -2165.5568 0 422300 -2165.5568 -2165.5568 -0.10954399 0.15952148 -0.070595209 -0.41755825 -2165.5568 0 422400 -2165.5568 -2165.5568 -0.038807961 -0.23297118 -0.061989758 0.17853706 -2165.5568 0 422500 -2165.5568 -2165.5568 0.097119901 -0.08753608 0.018024129 0.36087165 -2165.5568 0 422600 -2165.5568 -2165.5568 0.0055345404 0.0044007678 0.0055562859 0.0066465675 -2165.5568 0 422700 -2165.5568 -2165.5568 7.9178147e-05 -4.6488109e-05 9.3839786e-05 0.00019018276 -2165.5568 0 422800 -2165.5568 -2165.5568 3.3547073e-05 0.00017228332 2.264178e-05 -9.4283881e-05 -2165.5568 0 422900 -2165.5568 -2165.5568 -5.7847782e-07 -1.2280236e-05 1.9902853e-05 -9.3580508e-06 -2165.5568 0 422951 -2165.5568 -2165.5568 -2.0025319e-08 1.9794425e-08 3.7079093e-09 -8.3578291e-08 -2165.5568 0 Loop time of 1.71056 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.46164037 -2165.55675503 -2165.55675503 Force two-norm initial, final = 18.2945 6.47654e-10 Force max component initial, final = 17.6111 3.13413e-10 Final line search alpha, max atom move = 1 3.13413e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 69.21 Neigh | 0.31785 | 0.31785 | 0.31785 | 0.0 | 18.58 Comm | 0.069559 | 0.069559 | 0.069559 | 0.0 | 4.07 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.06 Other | | 0.138 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 366 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422951 -2164.4158 -2164.4158 1566.7973 -566.91098 619.37803 4647.9248 -2164.4158 0 423000 -2164.5017 -2164.5017 -150.72466 -134.03694 -106.39155 -211.74548 -2164.5017 0 423100 -2164.5053 -2164.5053 -0.26596127 9.0397132 -12.540819 2.7032221 -2164.5053 0 423200 -2164.5053 -2164.5053 4.432062 5.4077034 3.894028 3.9944546 -2164.5053 0 423300 -2164.5053 -2164.5053 -0.10244977 -0.78890301 -0.48759941 0.96915309 -2164.5053 0 423400 -2164.5053 -2164.5053 0.42859328 0.58066228 0.29066255 0.41445502 -2164.5053 0 423500 -2164.5053 -2164.5053 -0.18000425 0.01478916 -0.35999324 -0.19480866 -2164.5053 0 423600 -2164.5053 -2164.5053 -0.12727046 -0.047353131 -0.14610756 -0.18835069 -2164.5053 0 423700 -2164.5053 -2164.5053 0.0077724063 0.0097154783 -0.059867567 0.073469307 -2164.5053 0 423779 -2164.5053 -2164.5053 -0.012335174 -0.034740394 -0.017251817 0.01498669 -2164.5053 0 Loop time of 1.43264 on 1 procs for 828 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 = -2164.41575034 -2164.50530455 -2164.50530455 Force two-norm initial, final = 18.029 0.000163378 Force max component initial, final = 17.4369 0.000130393 Final line search alpha, max atom move = 1 0.000130393 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94125 | 0.94125 | 0.94125 | 0.0 | 65.70 Neigh | 0.32105 | 0.32105 | 0.32105 | 0.0 | 22.41 Comm | 0.058027 | 0.058027 | 0.058027 | 0.0 | 4.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1113 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 373 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423779 -2163.4984 -2163.4984 1365.052 -542.04051 523.1706 4114.0259 -2163.4984 0 423800 -2163.5593 -2163.5593 -87.605934 -201.19908 265.40195 -327.02067 -2163.5593 0 423900 -2163.5696 -2163.5696 -0.63628538 19.649865 -4.0050888 -17.553632 -2163.5696 0 424000 -2163.5697 -2163.5697 15.451551 17.788132 10.951755 17.614764 -2163.5697 0 424100 -2163.5698 -2163.5698 -2.4181405 0.49695987 -7.8998271 0.1484459 -2163.5698 0 424200 -2163.5698 -2163.5698 5.1327513 -3.1105246 8.2168589 10.291919 -2163.5698 0 424300 -2163.5698 -2163.5698 0.23128657 -0.57527577 0.66710694 0.60202854 -2163.5698 0 424400 -2163.5698 -2163.5698 -0.35666577 -0.67062808 -0.4223402 0.022970954 -2163.5698 0 424500 -2163.5698 -2163.5698 -0.011529005 -0.015033873 -0.0047500444 -0.014803096 -2163.5698 0 424600 -2163.5698 -2163.5698 0.013933063 0.011183864 0.0082839844 0.02233134 -2163.5698 0 424700 -2163.5698 -2163.5698 0.00028238115 0.00032143612 0.00035060687 0.00017510047 -2163.5698 0 424768 -2163.5698 -2163.5698 0.00034082812 0.00031554758 0.000176169 0.00053076777 -2163.5698 0 Loop time of 1.62987 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.49840879 -2163.56976208 -2163.56976208 Force two-norm initial, final = 15.9723 2.42163e-06 Force max component initial, final = 15.4398 1.9919e-06 Final line search alpha, max atom move = 1 1.9919e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 66.78 Neigh | 0.34259 | 0.34259 | 0.34259 | 0.0 | 21.02 Comm | 0.067045 | 0.067045 | 0.067045 | 0.0 | 4.11 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1306 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 392 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424768 -2162.7343 -2162.7343 1162.8382 -421.31989 433.50104 3476.3334 -2162.7343 0 424800 -2162.7804 -2162.7804 128.10059 555.08238 -458.01854 287.23794 -2162.7804 0 424900 -2162.7851 -2162.7851 -209.18061 -113.63335 -178.99112 -334.91736 -2162.7851 0 425000 -2162.7853 -2162.7853 -2.5087202 3.0978501 3.4402785 -14.064289 -2162.7853 0 425100 -2162.7853 -2162.7853 -0.18990851 -0.35017111 -0.15343805 -0.066116376 -2162.7853 0 425200 -2162.7853 -2162.7853 -0.40272998 -0.6051116 -0.69779364 0.094715289 -2162.7853 0 425253 -2162.7853 -2162.7853 0.018097051 0.13443083 -0.067399241 -0.012740435 -2162.7853 0 Loop time of 1.03176 on 1 procs for 485 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 = -2162.73433376 -2162.78533906 -2162.78533906 Force two-norm initial, final = 13.4755 0.000687139 Force max component initial, final = 13.0511 0.000504864 Final line search alpha, max atom move = 1 0.000504864 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59142 | 0.59142 | 0.59142 | 0.0 | 57.32 Neigh | 0.31551 | 0.31551 | 0.31551 | 0.0 | 30.58 Comm | 0.047314 | 0.047314 | 0.047314 | 0.0 | 4.59 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.07685 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 314 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425253 -2162.136 -2162.136 901.38505 -357.85451 328.32798 2733.6817 -2162.136 0 425300 -2162.1658 -2162.1658 -188.92403 -88.982734 -209.06897 -268.72038 -2162.1658 0 425400 -2162.1677 -2162.1677 1.1529447 7.3238215 6.0576671 -9.9226544 -2162.1677 0 425500 -2162.1678 -2162.1678 -0.36466602 -0.27348929 -1.6658537 0.84534488 -2162.1678 0 425600 -2162.1678 -2162.1678 -0.16426819 -0.18467637 -0.017972969 -0.29015522 -2162.1678 0 425700 -2162.1678 -2162.1678 -0.014796269 -0.069310176 0.09418019 -0.069258821 -2162.1678 0 425800 -2162.1678 -2162.1678 -0.09682651 -0.065603228 -0.095516315 -0.12935999 -2162.1678 0 425900 -2162.1678 -2162.1678 0.0024673535 0.0010907573 0.0029948915 0.0033164119 -2162.1678 0 426000 -2162.1678 -2162.1678 -4.1655017e-06 5.6481165e-05 -7.1215445e-05 2.2377746e-06 -2162.1678 0 426010 -2162.1678 -2162.1678 7.485639e-06 1.0021766e-05 5.4111972e-06 7.0239536e-06 -2162.1678 0 Loop time of 1.20321 on 1 procs for 757 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 = -2162.13595817 -2162.16780433 -2162.16780433 Force two-norm initial, final = 10.6041 5.6474e-08 Force max component initial, final = 10.266 3.76459e-08 Final line search alpha, max atom move = 1 3.76459e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80058 | 0.80058 | 0.80058 | 0.0 | 66.54 Neigh | 0.25729 | 0.25729 | 0.25729 | 0.0 | 21.38 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 4.15 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.0945 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426010 -2161.7062 -2161.7062 645.3565 -277.47745 237.6127 1975.9342 -2161.7062 0 426100 -2161.7227 -2161.7227 -15.339342 -5.5490033 -45.810295 5.3412724 -2161.7227 0 426200 -2161.7229 -2161.7229 -5.1720913 4.0800714 -2.540061 -17.056284 -2161.7229 0 426300 -2161.7229 -2161.7229 2.0977269 -3.5661833 -0.75093181 10.610296 -2161.7229 0 426400 -2161.7229 -2161.7229 -0.087911149 0.58165185 -0.75159992 -0.093785374 -2161.7229 0 426500 -2161.7229 -2161.7229 0.19062067 0.22452715 0.064679127 0.28265572 -2161.7229 0 426600 -2161.7229 -2161.7229 -0.026920762 0.13962085 -0.010561897 -0.20982124 -2161.7229 0 426684 -2161.7229 -2161.7229 0.076624111 0.12123117 -0.018983261 0.12762442 -2161.7229 0 Loop time of 1.16451 on 1 procs for 674 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.70623975 -2161.72290085 -2161.72290085 Force two-norm initial, final = 7.67272 0.000701936 Force max component initial, final = 7.42216 0.000479389 Final line search alpha, max atom move = 1 0.000479389 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71472 | 0.71472 | 0.71472 | 0.0 | 61.37 Neigh | 0.31384 | 0.31384 | 0.31384 | 0.0 | 26.95 Comm | 0.050403 | 0.050403 | 0.050403 | 0.0 | 4.33 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.08479 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 356 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426684 -2161.4471 -2161.4471 416.76296 -133.04191 144.95798 1238.3728 -2161.4471 0 426700 -2161.4523 -2161.4523 120.28186 384.83756 -318.11397 294.122 -2161.4523 0 426800 -2161.4533 -2161.4533 -18.724569 -35.294933 -38.956212 18.077437 -2161.4533 0 426900 -2161.4534 -2161.4534 -0.60907415 1.1425902 -0.99310753 -1.9767052 -2161.4534 0 427000 -2161.4534 -2161.4534 0.088584607 -1.0553234 5.2887879 -3.9677107 -2161.4534 0 427100 -2161.4534 -2161.4534 0.096799585 0.34917843 -0.21148847 0.15270879 -2161.4534 0 427200 -2161.4534 -2161.4534 -0.057750784 -0.071787538 -0.049324443 -0.052140371 -2161.4534 0 427273 -2161.4534 -2161.4534 0.052266335 -0.053678281 0.16808742 0.042389865 -2161.4534 0 Loop time of 0.937139 on 1 procs for 589 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 = -2161.44713253 -2161.4534446 -2161.4534446 Force two-norm initial, final = 4.78377 0.000725947 Force max component initial, final = 4.65249 0.000631561 Final line search alpha, max atom move = 1 0.000631561 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61998 | 0.61998 | 0.61998 | 0.0 | 66.16 Neigh | 0.20388 | 0.20388 | 0.20388 | 0.0 | 21.76 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 4.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.06 Other | | 0.07298 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 236 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427273 -2161.3581 -2161.3581 140.8531 -57.193332 58.542798 421.20984 -2161.3581 0 427300 -2161.3588 -2161.3588 -19.93731 -13.751175 -30.137142 -15.923612 -2161.3588 0 427400 -2161.3589 -2161.3589 9.7873264 3.3705076 4.4800566 21.511415 -2161.3589 0 427500 -2161.3589 -2161.3589 0.040244505 0.22002987 -0.2860692 0.18677284 -2161.3589 0 427600 -2161.3589 -2161.3589 0.13734504 -0.09164581 0.39448589 0.10919504 -2161.3589 0 427700 -2161.3589 -2161.3589 0.073017858 0.080612422 0.075521141 0.062920011 -2161.3589 0 427800 -2161.3589 -2161.3589 0.0041608238 0.015458758 0.011764528 -0.014740814 -2161.3589 0 427824 -2161.3589 -2161.3589 -0.031305555 0.0084098262 -0.077857903 -0.024468587 -2161.3589 0 Loop time of 0.821354 on 1 procs for 551 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.35811562 -2161.35889651 -2161.35889651 Force two-norm initial, final = 1.63839 0.000324593 Force max component initial, final = 1.58264 0.000292551 Final line search alpha, max atom move = 1 0.000292551 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56349 | 0.56349 | 0.56349 | 0.0 | 68.60 Neigh | 0.15919 | 0.15919 | 0.15919 | 0.0 | 19.38 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 4.07 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.06459 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427824 -2161.4381 -2161.4381 -133.44887 33.422722 -58.522876 -375.24646 -2161.4381 0 427900 -2161.4386 -2161.4386 2.1140584 2.4409682 1.3557889 2.545418 -2161.4386 0 428000 -2161.4386 -2161.4386 0.43549378 0.77785667 0.70211889 -0.17349422 -2161.4386 0 428100 -2161.4386 -2161.4386 -0.16408119 -0.11308932 -0.14115612 -0.23799813 -2161.4386 0 428200 -2161.4386 -2161.4386 -0.026092497 -0.010573557 -0.043461595 -0.024242338 -2161.4386 0 428300 -2161.4386 -2161.4386 -0.0062242735 -0.0048162642 -0.0071787221 -0.0066778342 -2161.4386 0 428386 -2161.4386 -2161.4386 -0.00044769229 -0.0014550707 -0.00011172494 0.0002237188 -2161.4386 0 Loop time of 0.836396 on 1 procs for 562 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 = -2161.43805894 -2161.43860767 -2161.43860767 Force two-norm initial, final = 1.45168 8.19032e-06 Force max component initial, final = 1.40999 5.46723e-06 Final line search alpha, max atom move = 1 5.46723e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58799 | 0.58799 | 0.58799 | 0.0 | 70.30 Neigh | 0.14646 | 0.14646 | 0.14646 | 0.0 | 17.51 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 4.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.0677 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428386 -2161.6876 -2161.6876 -358.97851 157.72305 -128.35914 -1106.2994 -2161.6876 0 428400 -2161.6919 -2161.6919 0.45439145 -28.342706 20.482383 9.2234973 -2161.6919 0 428500 -2161.6928 -2161.6928 -9.8571801 -17.349735 -1.7676725 -10.454133 -2161.6928 0 428600 -2161.6929 -2161.6929 -0.0011367335 -1.7041039 1.620922 0.079771718 -2161.6929 0 428700 -2161.6929 -2161.6929 0.24295441 0.58371582 1.113906 -0.96875858 -2161.6929 0 428800 -2161.6929 -2161.6929 -0.56095601 -1.898443 -0.98815013 1.2037251 -2161.6929 0 428900 -2161.6929 -2161.6929 0.19141539 -0.61734998 0.34248865 0.84910749 -2161.6929 0 429000 -2161.6929 -2161.6929 -0.094767538 -0.093717622 -0.032078736 -0.15850626 -2161.6929 0 429100 -2161.6929 -2161.6929 -0.16113408 -0.34406045 -0.11511406 -0.024227735 -2161.6929 0 429200 -2161.6929 -2161.6929 -0.027029504 0.061405182 -0.049094247 -0.093399448 -2161.6929 0 429300 -2161.6929 -2161.6929 -0.0032943495 -0.0012500663 -0.0077113027 -0.00092167953 -2161.6929 0 429400 -2161.6929 -2161.6929 -0.018763615 -0.034726166 -0.036978293 0.015413613 -2161.6929 0 429500 -2161.6929 -2161.6929 7.7802441e-05 0.00014298134 -0.00025799615 0.00034842213 -2161.6929 0 429600 -2161.6929 -2161.6929 -2.8728126e-06 -4.8003772e-06 1.102211e-06 -4.9202715e-06 -2161.6929 0 429619 -2161.6929 -2161.6929 5.6293906e-07 5.2877594e-07 5.2144716e-07 6.3859409e-07 -2161.6929 0 Loop time of 1.7762 on 1 procs for 1233 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 = -2161.68757068 -2161.69287375 -2161.69287375 Force two-norm initial, final = 4.29102 4.66567e-09 Force max component initial, final = 4.15678 2.39945e-09 Final line search alpha, max atom move = 1 2.39945e-09 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 70.88 Neigh | 0.30236 | 0.30236 | 0.30236 | 0.0 | 17.02 Comm | 0.070839 | 0.070839 | 0.070839 | 0.0 | 3.99 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.06 Other | | 0.1426 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 354 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429619 -2162.107 -2162.107 -576.65309 241.61855 -204.79145 -1766.7864 -2162.107 0 429700 -2162.1211 -2162.1211 -7.2759034 -41.300451 3.8293835 15.643357 -2162.1211 0 429800 -2162.1216 -2162.1216 -8.8437227 -1.1105582 -7.8341809 -17.586429 -2162.1216 0 429900 -2162.1216 -2162.1216 0.58546847 0.36889587 0.7649105 0.62259903 -2162.1216 0 430000 -2162.1216 -2162.1216 0.69615611 0.74600773 0.91520555 0.42725504 -2162.1216 0 430100 -2162.1216 -2162.1216 -0.48784993 -0.29517544 -0.33097983 -0.83739453 -2162.1216 0 430200 -2162.1216 -2162.1216 -0.57257937 -0.96984322 -0.096752313 -0.65114259 -2162.1216 0 430300 -2162.1216 -2162.1216 -0.48233468 -0.6692833 -0.15544454 -0.62227621 -2162.1216 0 430336 -2162.1216 -2162.1216 -0.037679609 -0.045260185 -0.026363186 -0.041415457 -2162.1216 0 Loop time of 1.1486 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.10700957 -2162.12162532 -2162.12162532 Force two-norm initial, final = 6.85534 0.000280689 Force max component initial, final = 6.6378 0.00017001 Final line search alpha, max atom move = 1 0.00017001 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72535 | 0.72535 | 0.72535 | 0.0 | 63.15 Neigh | 0.29218 | 0.29218 | 0.29218 | 0.0 | 25.44 Comm | 0.048508 | 0.048508 | 0.048508 | 0.0 | 4.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.08179 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 352 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430336 -2162.6946 -2162.6946 -811.26202 296.40474 -292.53693 -2437.6539 -2162.6946 0 430400 -2162.7218 -2162.7218 131.18038 261.03526 -6.2710279 138.77692 -2162.7218 0 430500 -2162.7229 -2162.7229 -4.580621 -2.9830827 17.443962 -28.202743 -2162.7229 0 430600 -2162.723 -2162.723 -0.019884007 -2.4375632 3.1792895 -0.80137834 -2162.723 0 430700 -2162.723 -2162.723 0.17688936 -0.58769359 1.5409456 -0.42258394 -2162.723 0 430800 -2162.723 -2162.723 -0.38621887 -0.57887101 -0.10921135 -0.47057424 -2162.723 0 430900 -2162.723 -2162.723 -0.29868364 -0.20952346 -0.55062052 -0.13590693 -2162.723 0 431000 -2162.723 -2162.723 0.017671729 0.011191903 0.050653468 -0.0088301844 -2162.723 0 431063 -2162.723 -2162.723 0.0035816316 0.0059167993 0.00017655418 0.0046515412 -2162.723 0 Loop time of 1.19459 on 1 procs for 727 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 = -2162.69463558 -2162.72299233 -2162.72299233 Force two-norm initial, final = 9.44467 6.86523e-05 Force max component initial, final = 9.15671 2.22197e-05 Final line search alpha, max atom move = 1 2.22197e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75646 | 0.75646 | 0.75646 | 0.0 | 63.32 Neigh | 0.29936 | 0.29936 | 0.29936 | 0.0 | 25.06 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 4.23 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.08742 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 360 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431063 -2163.4476 -2163.4476 -997.54026 380.84548 -352.72362 -3020.7426 -2163.4476 0 431100 -2163.4889 -2163.4889 -154.94503 -405.32776 187.35659 -246.86391 -2163.4889 0 431200 -2163.4925 -2163.4925 3.9423351 7.6588953 -8.7689101 12.93702 -2163.4925 0 431300 -2163.4926 -2163.4926 -0.96198502 -1.5181256 -0.90076556 -0.46706394 -2163.4926 0 431400 -2163.4926 -2163.4926 -1.9811749 -8.4070372 -1.6242725 4.087785 -2163.4926 0 431500 -2163.4926 -2163.4926 -0.63384683 1.2223976 -3.6868056 0.56286752 -2163.4926 0 431600 -2163.4926 -2163.4926 0.12860693 0.30473786 0.30671882 -0.22563587 -2163.4926 0 431700 -2163.4926 -2163.4926 -0.43223591 -0.18175597 -0.93154394 -0.18340783 -2163.4926 0 431800 -2163.4926 -2163.4926 -0.72390971 -0.93131979 -0.98587746 -0.25453188 -2163.4926 0 431900 -2163.4926 -2163.4926 -0.038554459 -0.018644572 0.082140439 -0.17915924 -2163.4926 0 431988 -2163.4926 -2163.4926 -0.0049339051 -0.048292887 0.042772776 -0.0092816044 -2163.4926 0 Loop time of 1.396 on 1 procs for 925 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 = -2163.447605 -2163.49259926 -2163.49259926 Force two-norm initial, final = 11.7085 0.000248032 Force max component initial, final = 11.3443 0.000181301 Final line search alpha, max atom move = 1 0.000181301 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94858 | 0.94858 | 0.94858 | 0.0 | 67.95 Neigh | 0.28268 | 0.28268 | 0.28268 | 0.0 | 20.25 Comm | 0.056485 | 0.056485 | 0.056485 | 0.0 | 4.05 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.1073 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 333 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431988 -2164.3525 -2164.3525 -1161.0083 468.45754 -413.24685 -3538.2356 -2164.3525 0 432000 -2164.4037 -2164.4037 -336.71375 -516.06936 -472.27361 -21.798288 -2164.4037 0 432100 -2164.4151 -2164.4151 54.363675 80.146382 19.667547 63.277096 -2164.4151 0 432200 -2164.4155 -2164.4155 -1.8207412 -3.9133628 15.38782 -16.936681 -2164.4155 0 432300 -2164.4155 -2164.4155 1.2612137 2.0968504 1.2196325 0.46715825 -2164.4155 0 432400 -2164.4155 -2164.4155 -0.04955156 0.38947586 -0.54323529 0.0051047432 -2164.4155 0 432500 -2164.4155 -2164.4155 -0.73363699 -1.2363274 0.90515298 -1.8697365 -2164.4155 0 432600 -2164.4155 -2164.4155 -0.078792929 -0.18928798 -0.13011087 0.083020061 -2164.4155 0 432700 -2164.4155 -2164.4155 -0.0012446779 -0.042522399 -0.0014121608 0.040200525 -2164.4155 0 432800 -2164.4155 -2164.4155 -2.9943095e-05 0.0005326406 0.00022844764 -0.00085091753 -2164.4155 0 432900 -2164.4155 -2164.4155 -1.044358e-06 -1.3854482e-06 -8.7017319e-07 -8.7745269e-07 -2164.4155 0 433000 -2164.4155 -2164.4155 7.2162604e-09 2.3283874e-08 2.6556581e-09 -4.2907512e-09 -2164.4155 0 433030 -2164.4155 -2164.4155 8.0714679e-09 2.9129121e-08 -3.7673993e-09 -1.1473184e-09 -2164.4155 0 Loop time of 1.606 on 1 procs for 1042 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 = -2164.35252316 -2164.41550705 -2164.41550705 Force two-norm initial, final = 13.7238 1.12968e-10 Force max component initial, final = 13.2839 1.09317e-10 Final line search alpha, max atom move = 1 1.09317e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 67.16 Neigh | 0.33597 | 0.33597 | 0.33597 | 0.0 | 20.92 Comm | 0.066444 | 0.066444 | 0.066444 | 0.0 | 4.14 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1238 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 398 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433030 -2165.3796 -2165.3796 -1323.7938 497.1019 -516.55017 -3951.9332 -2165.3796 0 433100 -2165.4568 -2165.4568 -66.981915 -52.52475 -44.851038 -103.56996 -2165.4568 0 433200 -2165.4589 -2165.4589 -0.48683766 -12.260473 -6.1357292 16.935689 -2165.4589 0 433300 -2165.4589 -2165.4589 1.3779429 0.63793381 2.1134824 1.3824126 -2165.4589 0 433400 -2165.4589 -2165.4589 -0.37426396 -0.084860814 -0.56238027 -0.47555081 -2165.4589 0 433500 -2165.4589 -2165.4589 -0.10606556 0.15483105 0.078125796 -0.55115352 -2165.4589 0 433600 -2165.4589 -2165.4589 -0.0079924431 -0.0079552496 -0.038384985 0.022362905 -2165.4589 0 433700 -2165.4589 -2165.4589 -0.0030247982 0.0032128982 -0.016801591 0.0045142984 -2165.4589 0 433740 -2165.4589 -2165.4589 0.0022343021 0.0015658981 0.0034780151 0.001658993 -2165.4589 0 Loop time of 1.20535 on 1 procs for 710 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 = -2165.37960575 -2165.45891895 -2165.45891895 Force two-norm initial, final = 15.3358 1.57778e-05 Force max component initial, final = 14.8321 1.30493e-05 Final line search alpha, max atom move = 1 1.30493e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73785 | 0.73785 | 0.73785 | 0.0 | 61.21 Neigh | 0.32874 | 0.32874 | 0.32874 | 0.0 | 27.27 Comm | 0.051874 | 0.051874 | 0.051874 | 0.0 | 4.30 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.08608 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 380 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433740 -2166.4735 -2166.4735 -1380.7781 522.42072 -580.83298 -4083.922 -2166.4735 0 433800 -2166.5558 -2166.5558 -56.605795 -6.9432651 -61.399409 -101.47471 -2166.5558 0 433900 -2166.5594 -2166.5594 -81.515078 -188.11002 23.641526 -80.076745 -2166.5594 0 434000 -2166.5597 -2166.5597 -0.19392047 0.76866042 -3.2637901 1.9133682 -2166.5597 0 434100 -2166.5597 -2166.5597 -0.38116089 -0.55115359 -1.1855252 0.59319607 -2166.5597 0 434200 -2166.5597 -2166.5597 -0.18176395 0.042870505 -0.042912533 -0.54524981 -2166.5597 0 434300 -2166.5597 -2166.5597 -0.023707729 -0.014694835 0.024289918 -0.08071827 -2166.5597 0 434400 -2166.5597 -2166.5597 0.004992355 0.036062681 0.058135139 -0.079220755 -2166.5597 0 434500 -2166.5597 -2166.5597 0.013664961 0.0099572444 0.011705658 0.019331981 -2166.5597 0 434600 -2166.5597 -2166.5597 0.015768027 0.015790893 0.018884624 0.012628565 -2166.5597 0 434700 -2166.5597 -2166.5597 0.017598687 0.013660571 0.0072709975 0.031864493 -2166.5597 0 434800 -2166.5597 -2166.5597 -0.011500595 -0.0016484559 -0.024314118 -0.0085392113 -2166.5597 0 434835 -2166.5597 -2166.5597 0.0037250231 0.0038339114 0.0067682306 0.00057292723 -2166.5597 0 Loop time of 1.63676 on 1 procs for 1095 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 = -2166.47353113 -2166.55972708 -2166.55972708 Force two-norm initial, final = 15.8753 4.87845e-05 Force max component initial, final = 15.3218 2.53848e-05 Final line search alpha, max atom move = 1 2.53848e-05 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 68.95 Neigh | 0.31062 | 0.31062 | 0.31062 | 0.0 | 18.98 Comm | 0.066609 | 0.066609 | 0.066609 | 0.0 | 4.07 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1298 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 352 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434835 -2167.5293 -2167.5293 -1290.5715 547.38111 -596.96982 -3822.1259 -2167.5293 0 434900 -2167.6028 -2167.6028 69.932627 70.467338 51.452423 87.87812 -2167.6028 0 435000 -2167.6062 -2167.6062 2.5599161 -4.8597457 7.8573092 4.6821848 -2167.6062 0 435100 -2167.6062 -2167.6062 18.392557 12.502152 18.947572 23.727946 -2167.6062 0 435200 -2167.6062 -2167.6062 0.52966489 3.3893406 -2.2609704 0.46062444 -2167.6062 0 435300 -2167.6062 -2167.6062 -0.12390333 -0.23431685 -0.37121372 0.23382057 -2167.6062 0 435400 -2167.6062 -2167.6062 0.23174058 0.14170364 0.23327199 0.32024611 -2167.6062 0 435500 -2167.6062 -2167.6062 -0.044786552 -0.032585977 -0.086261752 -0.015511928 -2167.6062 0 435600 -2167.6062 -2167.6062 0.0056956412 0.004477603 0.0062809244 0.0063283961 -2167.6062 0 435662 -2167.6062 -2167.6062 0.00034959605 -0.0011770653 -0.0013682427 0.0035940961 -2167.6062 0 Loop time of 1.36017 on 1 procs for 827 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 = -2167.52926439 -2167.6062331 -2167.6062331 Force two-norm initial, final = 14.9175 1.54047e-05 Force max component initial, final = 14.3341 1.34799e-05 Final line search alpha, max atom move = 1 1.34799e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85433 | 0.85433 | 0.85433 | 0.0 | 62.81 Neigh | 0.34763 | 0.34763 | 0.34763 | 0.0 | 25.56 Comm | 0.058274 | 0.058274 | 0.058274 | 0.0 | 4.28 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.09899 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 399 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435662 -2168.3881 -2168.3881 -1060.429 506.25251 -593.79804 -3093.7413 -2168.3881 0 435700 -2168.4333 -2168.4333 128.93439 203.49245 3.8591943 179.45152 -2168.4333 0 435800 -2168.4374 -2168.4374 -13.315242 84.980183 -23.932307 -100.9936 -2168.4374 0 435900 -2168.4374 -2168.4374 -2.581186 0.34854634 -2.0201604 -6.0719439 -2168.4374 0 436000 -2168.4374 -2168.4374 -0.94111591 -4.9517 2.7428861 -0.61453376 -2168.4374 0 436100 -2168.4374 -2168.4374 -0.02456922 -0.10446545 0.062751003 -0.031993212 -2168.4374 0 436200 -2168.4374 -2168.4374 -0.14792573 -0.080402181 -0.069842239 -0.29353277 -2168.4374 0 436300 -2168.4374 -2168.4374 0.0096912762 -0.010019048 0.024337009 0.014755868 -2168.4374 0 436380 -2168.4374 -2168.4374 -0.0028100773 -0.0036985209 -0.0030971889 -0.001634522 -2168.4374 0 Loop time of 1.1165 on 1 procs for 718 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.38808006 -2168.43741643 -2168.43741643 Force two-norm initial, final = 12.1723 2.01059e-05 Force max component initial, final = 11.5985 1.38598e-05 Final line search alpha, max atom move = 1 1.38598e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72978 | 0.72978 | 0.72978 | 0.0 | 65.36 Neigh | 0.25582 | 0.25582 | 0.25582 | 0.0 | 22.91 Comm | 0.04676 | 0.04676 | 0.04676 | 0.0 | 4.19 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.08335 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 308 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436380 -2168.8507 -2168.8507 -543.91315 470.95659 -498.50863 -1604.1874 -2168.8507 0 436400 -2168.8626 -2168.8626 23.712389 -16.336431 -175.84097 263.31457 -2168.8626 0 436500 -2168.8641 -2168.8641 0.13329084 -0.48766881 -7.0711072 7.9586485 -2168.8641 0 436600 -2168.8642 -2168.8642 0.19543604 1.1326809 0.58526911 -1.1316419 -2168.8642 0 436700 -2168.8642 -2168.8642 -0.17882938 -0.04676686 -1.0902651 0.60054382 -2168.8642 0 436800 -2168.8642 -2168.8642 0.041397586 -0.0079544882 0.12074403 0.011403221 -2168.8642 0 436900 -2168.8642 -2168.8642 0.013760637 0.015808757 0.02531036 0.00016279577 -2168.8642 0 436902 -2168.8642 -2168.8642 0.072395424 0.1256026 -0.019740137 0.11132381 -2168.8642 0 Loop time of 0.848807 on 1 procs for 522 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 = -2168.85071131 -2168.86419047 -2168.86419047 Force two-norm initial, final = 6.64763 0.000663815 Force max component initial, final = 6.01249 0.000470636 Final line search alpha, max atom move = 1 0.000470636 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53957 | 0.53957 | 0.53957 | 0.0 | 63.57 Neigh | 0.21078 | 0.21078 | 0.21078 | 0.0 | 24.83 Comm | 0.035847 | 0.035847 | 0.035847 | 0.0 | 4.22 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.06 Other | | 0.062 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436902 -2168.7472 -2168.7472 175.39591 397.89018 -309.2047 437.50223 -2168.7472 0 437000 -2168.7481 -2168.7481 -1.5089836 -1.5936513 -0.54345061 -2.3898488 -2168.7481 0 437100 -2168.7481 -2168.7481 -0.56644172 -0.31875408 -0.81669588 -0.56387521 -2168.7481 0 437200 -2168.7481 -2168.7481 -0.45540152 -0.64159739 -0.59771991 -0.12688726 -2168.7481 0 437300 -2168.7481 -2168.7481 -0.37718364 -1.0454889 0.15805661 -0.24411865 -2168.7481 0 437400 -2168.7481 -2168.7481 0.056769989 -0.036937616 0.11928369 0.087963898 -2168.7481 0 437411 -2168.7481 -2168.7481 -0.0016494296 -0.0087720751 -0.0051710781 0.0089948643 -2168.7481 0 Loop time of 0.743095 on 1 procs for 509 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 = -2168.74718767 -2168.74813116 -2168.74813116 Force two-norm initial, final = 2.52038 9.13009e-05 Force max component initial, final = 1.63954 3.37081e-05 Final line search alpha, max atom move = 1 3.37081e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51776 | 0.51776 | 0.51776 | 0.0 | 69.68 Neigh | 0.13725 | 0.13725 | 0.13725 | 0.0 | 18.47 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.99 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.05785 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437411 -2168.0504 -2168.0504 918.2217 232.85564 -108.89573 2630.7052 -2168.0504 0 437500 -2168.0821 -2168.0821 20.694963 84.615623 -42.451932 19.921199 -2168.0821 0 437600 -2168.0826 -2168.0826 14.664799 23.319742 8.1695909 12.505064 -2168.0826 0 437700 -2168.0827 -2168.0827 -0.9103134 1.1895511 -0.404322 -3.5161693 -2168.0827 0 437800 -2168.0827 -2168.0827 -0.90067817 -0.81948291 -1.6264273 -0.25612427 -2168.0827 0 437900 -2168.0827 -2168.0827 -1.3073768 -5.1770466 0.44489552 0.81002062 -2168.0827 0 438000 -2168.0827 -2168.0827 -0.002531292 0.0029737224 0.0061203533 -0.016687952 -2168.0827 0 438100 -2168.0827 -2168.0827 4.8276084e-05 -0.00092654202 0.0010535055 1.7864812e-05 -2168.0827 0 438200 -2168.0827 -2168.0827 9.6053202e-07 1.1708894e-08 1.5603096e-06 1.3095776e-06 -2168.0827 0 438231 -2168.0827 -2168.0827 8.2033647e-08 1.1402327e-07 3.8056597e-08 9.4021079e-08 -2168.0827 0 Loop time of 1.29588 on 1 procs for 820 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 = -2168.05039441 -2168.08266488 -2168.08266488 Force two-norm initial, final = 10.0992 6.92687e-10 Force max component initial, final = 9.85896 4.27427e-10 Final line search alpha, max atom move = 1 4.27427e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85149 | 0.85149 | 0.85149 | 0.0 | 65.71 Neigh | 0.29215 | 0.29215 | 0.29215 | 0.0 | 22.54 Comm | 0.053789 | 0.053789 | 0.053789 | 0.0 | 4.15 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.09755 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 340 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438231 -2166.9124 -2166.9124 1539.8095 57.543249 87.85766 4474.0276 -2166.9124 0 438300 -2166.9999 -2166.9999 -9.5560545 59.53472 -41.28159 -46.921294 -2166.9999 0 438400 -2167.0018 -2167.0018 2.6376641 -11.207237 17.754371 1.3658581 -2167.0018 0 438500 -2167.0018 -2167.0018 -4.6565309 -4.5962585 2.6996664 -12.073001 -2167.0018 0 438600 -2167.0018 -2167.0018 -1.0792939 1.1645537 -1.3123879 -3.0900474 -2167.0018 0 438700 -2167.0018 -2167.0018 0.0045006006 -0.046464166 0.089839771 -0.029873803 -2167.0018 0 438749 -2167.0018 -2167.0018 0.0084888212 0.058939048 -0.031696398 -0.001776187 -2167.0018 0 Loop time of 0.949805 on 1 procs for 518 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 = -2166.912446 -2167.00184873 -2167.00184873 Force two-norm initial, final = 17.1031 0.000479434 Force max component initial, final = 16.7706 0.000221031 Final line search alpha, max atom move = 1 0.000221031 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54531 | 0.54531 | 0.54531 | 0.0 | 57.41 Neigh | 0.29701 | 0.29701 | 0.29701 | 0.0 | 31.27 Comm | 0.042258 | 0.042258 | 0.042258 | 0.0 | 4.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.0646 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 341 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438749 -2165.5656 -2165.5656 1879.9945 -167.46793 207.61993 5599.8314 -2165.5656 0 438800 -2165.6924 -2165.6924 15.793543 108.89329 49.914269 -111.42693 -2165.6924 0 438900 -2165.699 -2165.699 -2.7464418 -8.7165869 0.99069492 -0.51343336 -2165.699 0 439000 -2165.6993 -2165.6993 2.5921782 3.3221895 -0.12481919 4.5791642 -2165.6993 0 439100 -2165.6993 -2165.6993 0.53732699 0.94217264 0.40461306 0.26519527 -2165.6993 0 439200 -2165.6993 -2165.6993 0.74323792 0.36165114 1.5568448 0.3112178 -2165.6993 0 439300 -2165.6993 -2165.6993 0.16300997 -0.43069026 0.95106142 -0.031341249 -2165.6993 0 439400 -2165.6993 -2165.6993 -0.0040799359 -0.0060801261 -0.0045794197 -0.0015802619 -2165.6993 0 439500 -2165.6993 -2165.6993 0.0033542001 0.0058593018 -0.013621334 0.017824632 -2165.6993 0 439600 -2165.6993 -2165.6993 -0.0032262931 -0.00941938 -0.005442257 0.0051827576 -2165.6993 0 439604 -2165.6993 -2165.6993 -0.00125112 -0.010288797 0.012763524 -0.0062280866 -2165.6993 0 Loop time of 1.41466 on 1 procs for 855 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 = -2165.56560379 -2165.69929328 -2165.69929328 Force two-norm initial, final = 21.4245 7.01969e-05 Force max component initial, final = 20.9981 4.78785e-05 Final line search alpha, max atom move = 1 4.78785e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88203 | 0.88203 | 0.88203 | 0.0 | 62.35 Neigh | 0.36813 | 0.36813 | 0.36813 | 0.0 | 26.02 Comm | 0.060495 | 0.060495 | 0.060495 | 0.0 | 4.28 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.103 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 435 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439604 -2164.193 -2164.193 2030.0385 -243.35153 275.18438 6058.2825 -2164.193 0 439700 -2164.3406 -2164.3406 -20.254699 34.096673 -23.382637 -71.478132 -2164.3406 0 439800 -2164.3434 -2164.3434 4.802897 25.31194 -21.898422 10.995173 -2164.3434 0 439900 -2164.3435 -2164.3435 0.99159782 3.5208855 1.0437656 -1.5898577 -2164.3435 0 440000 -2164.3435 -2164.3435 -0.21593461 -3.0811835 0.51902741 1.9143523 -2164.3435 0 440100 -2164.3435 -2164.3435 -0.0050187329 -0.21718575 0.089533048 0.1125965 -2164.3435 0 440200 -2164.3435 -2164.3435 -0.26885689 -2.877718 -0.12886879 2.2000161 -2164.3435 0 440300 -2164.3435 -2164.3435 0.034030713 0.03768124 -0.021482007 0.085892906 -2164.3435 0 440400 -2164.3435 -2164.3435 0.017447639 0.0048442621 0.021571081 0.025927575 -2164.3435 0 440500 -2164.3435 -2164.3435 0.0040204898 -0.003372211 0.013373158 0.002060522 -2164.3435 0 440600 -2164.3435 -2164.3435 1.3972467e-05 -1.3671237e-06 0.00015526181 -0.00011197729 -2164.3435 0 440700 -2164.3435 -2164.3435 -8.4033359e-06 -7.1710254e-06 -1.0086754e-05 -7.952228e-06 -2164.3435 0 440800 -2164.3435 -2164.3435 -3.4039453e-08 1.0234935e-08 -6.0980634e-08 -5.1372661e-08 -2164.3435 0 440900 -2164.3435 -2164.3435 2.0843463e-08 3.1088267e-08 4.9909674e-08 -1.8467552e-08 -2164.3435 0 440904 -2164.3435 -2164.3435 -6.482903e-09 1.8580141e-08 -2.5462812e-08 -1.2566038e-08 -2164.3435 0 Loop time of 1.92576 on 1 procs for 1300 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 = -2164.19297952 -2164.34349538 -2164.34349538 Force two-norm initial, final = 23.1877 1.45393e-10 Force max component initial, final = 22.7271 9.55615e-11 Final line search alpha, max atom move = 1 9.55615e-11 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3416 | 1.3416 | 1.3416 | 0.0 | 69.67 Neigh | 0.35089 | 0.35089 | 0.35089 | 0.0 | 18.22 Comm | 0.077685 | 0.077685 | 0.077685 | 0.0 | 4.03 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1542 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 414 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440904 -2162.9071 -2162.9071 1939.346 -357.96183 285.26836 5890.7316 -2162.9071 0 441000 -2163.0454 -2163.0454 65.469458 295.92733 87.923653 -187.44261 -2163.0454 0 441100 -2163.0479 -2163.0479 -6.1921486 4.9844666 15.09334 -38.654253 -2163.0479 0 441200 -2163.048 -2163.048 6.0340283 -3.4204511 -4.5605129 26.083049 -2163.048 0 441300 -2163.048 -2163.048 0.50264296 -1.2675264 4.0838807 -1.3084255 -2163.048 0 441400 -2163.048 -2163.048 0.012587114 2.3037165 -2.3912644 0.12530925 -2163.048 0 441500 -2163.048 -2163.048 0.14535127 -1.0864474 0.59457156 0.92792965 -2163.048 0 441600 -2163.048 -2163.048 -0.22079457 -0.076826197 -0.40379825 -0.18175926 -2163.048 0 441700 -2163.048 -2163.048 -0.14141942 -0.14025611 -0.13584298 -0.14815916 -2163.048 0 441759 -2163.048 -2163.048 -0.20768923 -0.14301768 -0.31689145 -0.16315856 -2163.048 0 Loop time of 1.40327 on 1 procs for 855 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 = -2162.90712801 -2163.04797969 -2163.04797969 Force two-norm initial, final = 22.5748 0.00144354 Force max component initial, final = 22.1092 0.00118986 Final line search alpha, max atom move = 1 0.00118986 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87512 | 0.87512 | 0.87512 | 0.0 | 62.36 Neigh | 0.36619 | 0.36619 | 0.36619 | 0.0 | 26.10 Comm | 0.060154 | 0.060154 | 0.060154 | 0.0 | 4.29 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.1009 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 432 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441759 -2161.7627 -2161.7627 1775.5903 -392.73233 260.71639 5458.7868 -2161.7627 0 441800 -2161.8718 -2161.8718 47.179849 127.00394 30.053155 -15.517544 -2161.8718 0 441900 -2161.8808 -2161.8808 -153.13166 -239.83348 -72.141717 -147.41979 -2161.8808 0 442000 -2161.8811 -2161.8811 0.73037377 4.0183481 2.4105376 -4.2377643 -2161.8811 0 442100 -2161.8811 -2161.8811 -11.223062 -7.7447508 -12.128879 -13.795556 -2161.8811 0 442200 -2161.8811 -2161.8811 -2.9364762 -3.1620057 -0.17937127 -5.4680516 -2161.8811 0 442300 -2161.8811 -2161.8811 0.0099402139 0.0065251334 -0.0018785731 0.025174081 -2161.8811 0 442400 -2161.8811 -2161.8811 0.0059620451 0.0058935864 0.0053903368 0.0066022123 -2161.8811 0 442500 -2161.8811 -2161.8811 7.5994187e-05 -0.00093067056 0.00050585456 0.00065279856 -2161.8811 0 442600 -2161.8811 -2161.8811 6.8332791e-07 -1.2003346e-05 -1.5372831e-05 2.9426161e-05 -2161.8811 0 442700 -2161.8811 -2161.8811 -2.7321785e-06 1.8915768e-06 2.2574873e-06 -1.23456e-05 -2161.8811 0 442776 -2161.8811 -2161.8811 1.9572987e-08 4.2423768e-08 -5.0054661e-08 6.6349855e-08 -2161.8811 0 Loop time of 1.59115 on 1 procs for 1017 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 = -2161.76271845 -2161.88111142 -2161.88111142 Force two-norm initial, final = 20.9271 1.1338e-09 Force max component initial, final = 20.4978 2.49137e-10 Final line search alpha, max atom move = 1 2.49137e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 65.65 Neigh | 0.35916 | 0.35916 | 0.35916 | 0.0 | 22.57 Comm | 0.066328 | 0.066328 | 0.066328 | 0.0 | 4.17 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.12 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 427 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442776 -2160.7836 -2160.7836 1523.5814 -389.39821 253.49818 4706.6443 -2160.7836 0 442800 -2160.8658 -2160.8658 165.87629 511.65714 -29.535018 15.506763 -2160.8658 0 442900 -2160.8734 -2160.8734 24.05215 19.174235 22.662546 30.319668 -2160.8734 0 443000 -2160.8739 -2160.8739 -20.482592 -20.231109 -27.587988 -13.62868 -2160.8739 0 443100 -2160.874 -2160.874 1.7797366 0.094139996 2.6776513 2.5674187 -2160.874 0 443200 -2160.874 -2160.874 0.43690725 1.9756702 -1.9597562 1.2948078 -2160.874 0 443300 -2160.874 -2160.874 -0.040795346 -0.19895285 -1.3074841 1.3840509 -2160.874 0 443400 -2160.874 -2160.874 -0.28280481 -0.12950381 -0.33809596 -0.38081468 -2160.874 0 443500 -2160.874 -2160.874 -0.084933042 -0.06498441 -0.072359733 -0.11745498 -2160.874 0 443600 -2160.874 -2160.874 1.5810299e-06 1.5888351e-07 5.0632223e-07 4.0778839e-06 -2160.874 0 443664 -2160.874 -2160.874 8.3195145e-08 -6.9887221e-07 5.735657e-07 3.7489194e-07 -2160.874 0 Loop time of 1.44982 on 1 procs for 888 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 = -2160.78355201 -2160.87395663 -2160.87395663 Force two-norm initial, final = 18.072 4.16716e-09 Force max component initial, final = 17.6815 2.62669e-09 Final line search alpha, max atom move = 1 2.62669e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92164 | 0.92164 | 0.92164 | 0.0 | 63.57 Neigh | 0.35726 | 0.35726 | 0.35726 | 0.0 | 24.64 Comm | 0.062422 | 0.062422 | 0.062422 | 0.0 | 4.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1075 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 426 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443664 -2159.9747 -2159.9747 1268.098 -363.59456 222.3726 3945.5161 -2159.9747 0 443700 -2160.0331 -2160.0331 398.30094 274.75024 596.56743 323.58515 -2160.0331 0 443800 -2160.0381 -2160.0381 -1.3134552 0.37873866 0.63002076 -4.9491252 -2160.0381 0 443900 -2160.0381 -2160.0381 -0.81659521 -2.7329095 0.41772799 -0.1346041 -2160.0381 0 444000 -2160.0381 -2160.0381 -0.43118657 -0.34074146 -0.51528345 -0.43753481 -2160.0381 0 444100 -2160.0382 -2160.0382 -0.16683921 -1.6876274 1.1583918 0.028718017 -2160.0382 0 444200 -2160.0382 -2160.0382 0.42449985 1.2127995 -0.36995521 0.43065528 -2160.0382 0 444300 -2160.0382 -2160.0382 0.13089718 0.27036356 -0.072741223 0.19506921 -2160.0382 0 444400 -2160.0382 -2160.0382 -0.070807549 0.44261137 -0.85332037 0.19828635 -2160.0382 0 444500 -2160.0382 -2160.0382 0.092430597 0.31829945 0.21093617 -0.25194383 -2160.0382 0 444503 -2160.0382 -2160.0382 0.24703459 0.35288956 0.31816285 0.070051365 -2160.0382 0 Loop time of 1.35848 on 1 procs for 839 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 = -2159.97468112 -2160.03815221 -2160.03815221 Force two-norm initial, final = 15.1634 0.00188804 Force max component initial, final = 14.8282 0.00132676 Final line search alpha, max atom move = 1 0.00132676 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89519 | 0.89519 | 0.89519 | 0.0 | 65.90 Neigh | 0.29994 | 0.29994 | 0.29994 | 0.0 | 22.08 Comm | 0.056606 | 0.056606 | 0.056606 | 0.0 | 4.17 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1057 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 360 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444503 -2159.3329 -2159.3329 1005.3679 -291.05269 162.08875 3145.0675 -2159.3329 0 444600 -2159.3733 -2159.3733 -1.7161536 -5.6565396 -4.0363199 4.5443988 -2159.3733 0 444700 -2159.3736 -2159.3736 -2.2190729 -0.75444787 -0.89373506 -5.0090357 -2159.3736 0 444800 -2159.3736 -2159.3736 -1.7531173 -5.1575046 -3.9593999 3.8575526 -2159.3736 0 444900 -2159.3736 -2159.3736 0.19259444 0.18559148 0.2293703 0.16282153 -2159.3736 0 445000 -2159.3736 -2159.3736 0.018761842 0.0059399725 0.040582721 0.0097628323 -2159.3736 0 445004 -2159.3736 -2159.3736 -0.00053355781 0.01048336 -0.03631964 0.024235607 -2159.3736 0 Loop time of 0.887821 on 1 procs for 501 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 = -2159.33288614 -2159.3736179 -2159.3736179 Force two-norm initial, final = 12.0851 0.000212652 Force max component initial, final = 11.824 0.00013658 Final line search alpha, max atom move = 1 0.00013658 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51181 | 0.51181 | 0.51181 | 0.0 | 57.65 Neigh | 0.2769 | 0.2769 | 0.2769 | 0.0 | 31.19 Comm | 0.039495 | 0.039495 | 0.039495 | 0.0 | 4.45 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.05905 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 324 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445004 -2158.8554 -2158.8554 727.35791 -262.03224 110.22686 2333.8791 -2158.8554 0 445100 -2158.8779 -2158.8779 -0.89810627 -14.734828 -42.874213 54.914723 -2158.8779 0 445200 -2158.8782 -2158.8782 -11.331909 -1.617775 -12.763117 -19.614836 -2158.8782 0 445300 -2158.8782 -2158.8782 -0.50167551 -0.30128162 -0.79220676 -0.41153814 -2158.8782 0 445400 -2158.8782 -2158.8782 -0.27613835 -0.86623708 0.1584029 -0.12058087 -2158.8782 0 445500 -2158.8782 -2158.8782 0.0063271736 0.017651775 0.022139833 -0.020810087 -2158.8782 0 445600 -2158.8782 -2158.8782 0.0025809808 0.0045507223 0.0022797262 0.00091249401 -2158.8782 0 445686 -2158.8782 -2158.8782 8.5619959e-06 3.4010821e-06 1.1196933e-05 1.1087973e-05 -2158.8782 0 Loop time of 1.09398 on 1 procs for 682 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 = -2158.85543974 -2158.87821352 -2158.87821352 Force two-norm initial, final = 8.98464 9.12462e-08 Force max component initial, final = 8.77678 4.21152e-08 Final line search alpha, max atom move = 1 4.21152e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69877 | 0.69877 | 0.69877 | 0.0 | 63.87 Neigh | 0.26721 | 0.26721 | 0.26721 | 0.0 | 24.43 Comm | 0.046358 | 0.046358 | 0.046358 | 0.0 | 4.24 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.08088 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 312 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445686 -2158.5382 -2158.5382 485.30484 -174.10926 78.371977 1551.6518 -2158.5382 0 445700 -2158.5463 -2158.5463 36.633014 34.232271 34.31697 41.349801 -2158.5463 0 445800 -2158.5483 -2158.5483 -3.8537766 -3.8528408 -5.225059 -2.4834298 -2158.5483 0 445900 -2158.5484 -2158.5484 2.2663394 -1.8024314 3.7162058 4.8852437 -2158.5484 0 446000 -2158.5484 -2158.5484 -0.26284279 -0.016672367 -0.59974313 -0.17211287 -2158.5484 0 446100 -2158.5484 -2158.5484 -0.28799481 -0.65716745 -1.3206552 1.1138382 -2158.5484 0 446200 -2158.5484 -2158.5484 0.074475383 0.25500857 -0.10122349 0.069641068 -2158.5484 0 446300 -2158.5484 -2158.5484 0.28760162 0.069631482 -0.14919688 0.94237025 -2158.5484 0 446400 -2158.5484 -2158.5484 0.086465707 0.081521089 0.082571963 0.095304069 -2158.5484 0 446500 -2158.5484 -2158.5484 0.019677829 0.040713731 -0.00018524359 0.018505 -2158.5484 0 446600 -2158.5484 -2158.5484 0.090886233 -0.022169779 0.19638774 0.09844074 -2158.5484 0 446700 -2158.5484 -2158.5484 0.055715018 0.12544791 -0.0055362999 0.047233446 -2158.5484 0 446800 -2158.5484 -2158.5484 -0.0076195688 0.18930646 0.032543728 -0.2447089 -2158.5484 0 446858 -2158.5484 -2158.5484 -0.0017051779 -0.0050915539 -0.00074516969 0.00072118991 -2158.5484 0 Loop time of 1.64807 on 1 procs for 1172 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 = -2158.53819231 -2158.54838129 -2158.54838129 Force two-norm initial, final = 5.97411 2.3193e-05 Force max component initial, final = 5.83636 1.91543e-05 Final line search alpha, max atom move = 1 1.91543e-05 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 74.06 Neigh | 0.22106 | 0.22106 | 0.22106 | 0.0 | 13.41 Comm | 0.064324 | 0.064324 | 0.064324 | 0.0 | 3.90 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.07 Other | | 0.1408 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 264 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446858 -2158.3783 -2158.3783 270.00335 -49.813362 49.589544 810.23386 -2158.3783 0 446900 -2158.3809 -2158.3809 -35.218442 -43.033188 2.8278207 -65.449957 -2158.3809 0 447000 -2158.3811 -2158.3811 0.021826337 -7.6100607 7.7206522 -0.045112407 -2158.3811 0 447100 -2158.3811 -2158.3811 0.21648198 1.1647912 -0.3294626 -0.18588267 -2158.3811 0 447200 -2158.3811 -2158.3811 0.098272009 0.37123925 -0.84090299 0.76447976 -2158.3811 0 447300 -2158.3811 -2158.3811 -0.027160775 -0.025800174 -0.024003055 -0.031679097 -2158.3811 0 447400 -2158.3811 -2158.3811 0.00060215847 -0.00059005261 0.0015213974 0.00087513065 -2158.3811 0 447500 -2158.3811 -2158.3811 0.00011980208 0.00068656981 -0.00036300137 3.5837808e-05 -2158.3811 0 447600 -2158.3811 -2158.3811 -9.6795133e-07 2.7686906e-06 -3.9463095e-06 -1.726235e-06 -2158.3811 0 447700 -2158.3811 -2158.3811 4.6498605e-07 6.1789646e-07 3.3204139e-07 4.4502029e-07 -2158.3811 0 447739 -2158.3811 -2158.3811 6.1318153e-08 1.2678455e-07 -2.5271274e-08 8.2441185e-08 -2158.3811 0 Loop time of 1.23125 on 1 procs for 881 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 = -2158.37834047 -2158.38105639 -2158.38105639 Force two-norm initial, final = 3.10564 6.42154e-10 Force max component initial, final = 3.04804 4.76993e-10 Final line search alpha, max atom move = 1 4.76993e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89434 | 0.89434 | 0.89434 | 0.0 | 72.64 Neigh | 0.18615 | 0.18615 | 0.18615 | 0.0 | 15.12 Comm | 0.048598 | 0.048598 | 0.048598 | 0.0 | 3.95 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.1012 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447739 -2158.3742 -2158.3742 -3.1871883 -20.738882 -2.5239936 13.701311 -2158.3742 0 447800 -2158.3742 -2158.3742 0.95484361 -0.2225954 0.090266518 2.9968597 -2158.3742 0 447900 -2158.3742 -2158.3742 0.001503789 -0.00043165725 0.0057951888 -0.00085216444 -2158.3742 0 448000 -2158.3742 -2158.3742 0.006663257 0.012749314 0.0021585403 0.0050819165 -2158.3742 0 448100 -2158.3742 -2158.3742 0.0025796968 0.0030769282 0.0026617928 0.0020003695 -2158.3742 0 448200 -2158.3742 -2158.3742 -2.2497339e-05 -0.00016890242 9.1260656e-05 1.0149748e-05 -2158.3742 0 448300 -2158.3742 -2158.3742 7.7776963e-06 6.6971629e-06 9.5041218e-06 7.1318042e-06 -2158.3742 0 448353 -2158.3742 -2158.3742 3.591069e-08 4.8595694e-08 5.5787703e-08 3.3486725e-09 -2158.3742 0 Loop time of 0.749698 on 1 procs for 614 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 = -2158.37418224 -2158.37418588 -2158.37418588 Force two-norm initial, final = 0.0966334 5.17608e-10 Force max component initial, final = 0.0780243 2.09886e-10 Final line search alpha, max atom move = 1 2.09886e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63009 | 0.63009 | 0.63009 | 0.0 | 84.05 Neigh | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.84 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.08 Other | | 0.07104 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448353 -2158.5262 -2158.5262 -200.45691 104.04039 -24.239883 -681.17123 -2158.5262 0 448400 -2158.5282 -2158.5282 -8.4264992 -5.4827944 -20.320629 0.52392537 -2158.5282 0 448500 -2158.5283 -2158.5283 -1.9915755 -1.5158619 -4.0980258 -0.36083875 -2158.5283 0 448600 -2158.5283 -2158.5283 0.90638789 0.79195995 0.89987855 1.0273252 -2158.5283 0 448700 -2158.5283 -2158.5283 -0.091700268 -0.08619057 0.26990718 -0.45881741 -2158.5283 0 448770 -2158.5283 -2158.5283 0.035592727 -0.03618957 0.10928854 0.033679214 -2158.5283 0 Loop time of 0.654781 on 1 procs for 417 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 = -2158.52619785 -2158.52829666 -2158.52829666 Force two-norm initial, final = 2.63552 0.000530522 Force max component initial, final = 2.56272 0.000411145 Final line search alpha, max atom move = 1 0.000411145 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 64.69 Neigh | 0.15438 | 0.15438 | 0.15438 | 0.0 | 23.58 Comm | 0.027988 | 0.027988 | 0.027988 | 0.0 | 4.27 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.06 Other | | 0.04836 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 186 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448770 -2158.8349 -2158.8349 -438.72611 155.4888 -69.816212 -1401.8509 -2158.8349 0 448800 -2158.8428 -2158.8428 -32.545803 -16.594016 -117.74895 36.705556 -2158.8428 0 448900 -2158.8437 -2158.8437 -21.500914 -20.741427 -20.835572 -22.925743 -2158.8437 0 449000 -2158.8438 -2158.8438 0.060232227 -0.26006418 0.14254519 0.29821567 -2158.8438 0 449100 -2158.8438 -2158.8438 0.047453362 -0.038249884 0.096809578 0.083800392 -2158.8438 0 449200 -2158.8438 -2158.8438 0.057116928 -0.060912488 -0.20687246 0.43913573 -2158.8438 0 449300 -2158.8438 -2158.8438 0.0091772488 -0.0039336994 0.053453634 -0.021988188 -2158.8438 0 Loop time of 0.887896 on 1 procs for 530 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 = -2158.83485727 -2158.8437782 -2158.8437782 Force two-norm initial, final = 5.3965 0.000282023 Force max component initial, final = 5.27375 0.000201067 Final line search alpha, max atom move = 1 0.000201067 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54906 | 0.54906 | 0.54906 | 0.0 | 61.84 Neigh | 0.23513 | 0.23513 | 0.23513 | 0.0 | 26.48 Comm | 0.038867 | 0.038867 | 0.038867 | 0.0 | 4.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.06419 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 274 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449300 -2159.3034 -2159.3034 -659.03408 213.74896 -99.070949 -2091.7802 -2159.3034 0 449400 -2159.3235 -2159.3235 103.25028 100.16715 149.0558 60.52788 -2159.3235 0 449500 -2159.3237 -2159.3237 -4.4764493 -7.521218 -2.6744269 -3.2337029 -2159.3237 0 449600 -2159.3237 -2159.3237 0.3800651 0.52188597 0.68936979 -0.071060467 -2159.3237 0 449700 -2159.3237 -2159.3237 -1.634346 -0.70272067 -3.8774436 -0.32287372 -2159.3237 0 449800 -2159.3237 -2159.3237 -0.23260549 -0.58121785 -0.17099405 0.054395435 -2159.3237 0 449900 -2159.3237 -2159.3237 -0.57164325 -1.8170531 -0.37404912 0.47617251 -2159.3237 0 450000 -2159.3237 -2159.3237 0.067802513 0.18673802 0.0083453351 0.0083241813 -2159.3237 0 450018 -2159.3237 -2159.3237 -0.00015688464 0.020454149 -0.021150419 0.00022561553 -2159.3237 0 Loop time of 1.16314 on 1 procs for 718 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 = -2159.30344053 -2159.32371077 -2159.32371077 Force two-norm initial, final = 8.0442 0.000116954 Force max component initial, final = 7.86818 7.95419e-05 Final line search alpha, max atom move = 1 7.95419e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75453 | 0.75453 | 0.75453 | 0.0 | 64.87 Neigh | 0.27061 | 0.27061 | 0.27061 | 0.0 | 23.27 Comm | 0.049135 | 0.049135 | 0.049135 | 0.0 | 4.22 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.08807 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 330 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450018 -2159.936 -2159.936 -884.52375 247.81598 -139.91715 -2761.4701 -2159.936 0 450100 -2159.9714 -2159.9714 97.20734 59.241989 162.77501 69.605021 -2159.9714 0 450200 -2159.9721 -2159.9721 -5.319988 1.9898824 -11.836832 -6.1130143 -2159.9721 0 450300 -2159.9721 -2159.9721 -11.324164 -26.071341 -9.2909629 1.3898109 -2159.9721 0 450400 -2159.9721 -2159.9721 0.37439941 0.22809208 -0.098426575 0.99353272 -2159.9721 0 450500 -2159.9721 -2159.9721 0.26576156 0.015721371 0.96653616 -0.18497285 -2159.9721 0 450600 -2159.9721 -2159.9721 -0.036480329 0.010107909 -0.051352626 -0.068196269 -2159.9721 0 450700 -2159.9721 -2159.9721 0.012643277 0.011031977 0.019750252 0.007147602 -2159.9721 0 450800 -2159.9721 -2159.9721 -6.1788958e-07 -6.6688185e-07 -6.5682945e-07 -5.2995745e-07 -2159.9721 0 450838 -2159.9721 -2159.9721 -8.6270611e-08 -1.1803188e-07 -2.5490593e-08 -1.1528936e-07 -2159.9721 0 Loop time of 1.2491 on 1 procs for 820 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 = -2159.93599955 -2159.97209188 -2159.97209188 Force two-norm initial, final = 10.6087 1.14349e-09 Force max component initial, final = 10.3851 4.43748e-10 Final line search alpha, max atom move = 1 4.43748e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85001 | 0.85001 | 0.85001 | 0.0 | 68.05 Neigh | 0.24963 | 0.24963 | 0.24963 | 0.0 | 19.98 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 4.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.0977 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 286 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450838 -2160.7358 -2160.7358 -1103.8086 294.28067 -187.00774 -3418.6988 -2160.7358 0 450900 -2160.7904 -2160.7904 -156.20961 296.61985 -674.8431 -90.405594 -2160.7904 0 451000 -2160.7916 -2160.7916 1.5851573 25.853301 -3.374616 -17.723213 -2160.7916 0 451100 -2160.7919 -2160.7919 -1.4789227 -0.26133749 -1.9356587 -2.2397718 -2160.7919 0 451200 -2160.7919 -2160.7919 2.8726084 5.3288884 3.818841 -0.52990433 -2160.7919 0 451300 -2160.7919 -2160.7919 0.98774158 0.71856965 -0.70254318 2.9471983 -2160.7919 0 451400 -2160.7919 -2160.7919 0.21329049 0.054442524 0.39879926 0.18662969 -2160.7919 0 451500 -2160.7919 -2160.7919 -0.017294276 -0.094460724 -0.066641906 0.1092198 -2160.7919 0 451548 -2160.7919 -2160.7919 0.0085586157 0.012891269 0.0049446669 0.0078399116 -2160.7919 0 Loop time of 1.17321 on 1 procs for 710 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.73579263 -2160.79189918 -2160.79189918 Force two-norm initial, final = 13.1293 5.98501e-05 Force max component initial, final = 12.8532 4.84482e-05 Final line search alpha, max atom move = 1 4.84482e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73613 | 0.73613 | 0.73613 | 0.0 | 62.74 Neigh | 0.29982 | 0.29982 | 0.29982 | 0.0 | 25.56 Comm | 0.050556 | 0.050556 | 0.050556 | 0.0 | 4.31 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.08585 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 358 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451548 -2161.7038 -2161.7038 -1303.0456 303.70861 -217.46476 -3995.3807 -2161.7038 0 451600 -2161.7796 -2161.7796 12.889804 6.3778974 40.377479 -8.0859655 -2161.7796 0 451700 -2161.7828 -2161.7828 7.2380552 12.04989 9.2778958 0.38638003 -2161.7828 0 451800 -2161.783 -2161.783 25.776343 19.183906 7.34556 50.799564 -2161.783 0 451900 -2161.783 -2161.783 -0.84346251 -0.61402415 -1.3431112 -0.57325224 -2161.783 0 452000 -2161.783 -2161.783 -0.94394042 -0.82128605 -3.9028174 1.8922822 -2161.783 0 452100 -2161.783 -2161.783 -0.18659726 0.12691273 -0.30219933 -0.38450518 -2161.783 0 452200 -2161.783 -2161.783 0.008958529 0.20730545 -0.055135622 -0.12529424 -2161.783 0 452300 -2161.783 -2161.783 0.0052117938 0.009613798 0.0051631361 0.00085844723 -2161.783 0 452400 -2161.783 -2161.783 0.00016867341 0.00057037123 -0.00010548236 4.1131354e-05 -2161.783 0 452500 -2161.783 -2161.783 2.8012106e-05 4.867912e-05 -1.4930137e-05 5.0287336e-05 -2161.783 0 452538 -2161.783 -2161.783 2.1691159e-06 6.8388189e-06 2.465535e-06 -2.7970062e-06 -2161.783 0 Loop time of 1.50268 on 1 procs for 990 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 = -2161.70382393 -2161.78298027 -2161.78298027 Force two-norm initial, final = 15.3328 3.19269e-08 Force max component initial, final = 15.0162 2.5691e-08 Final line search alpha, max atom move = 1 2.5691e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 66.74 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 21.45 Comm | 0.062368 | 0.062368 | 0.062368 | 0.0 | 4.15 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1141 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 390 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452538 -2162.8321 -2162.8321 -1476.2105 313.60196 -238.33889 -4503.8946 -2162.8321 0 452600 -2162.9313 -2162.9313 20.447594 34.6384 19.873449 6.8309333 -2162.9313 0 452700 -2162.9341 -2162.9341 15.273566 42.592511 -11.97824 15.206427 -2162.9341 0 452800 -2162.9345 -2162.9345 0.61138497 22.199331 1.6878955 -22.053071 -2162.9345 0 452900 -2162.9345 -2162.9345 -2.168424 -1.0079094 0.92570698 -6.4230696 -2162.9345 0 453000 -2162.9345 -2162.9345 -0.063991674 0.20633842 0.13860925 -0.53692269 -2162.9345 0 453100 -2162.9345 -2162.9345 0.056637868 1.7910023 -0.77440809 -0.84668063 -2162.9345 0 453200 -2162.9345 -2162.9345 -0.0039614955 -0.022502021 -0.013851241 0.024468775 -2162.9345 0 453234 -2162.9345 -2162.9345 0.019442861 0.025268123 0.018731887 0.014328573 -2162.9345 0 Loop time of 1.22897 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.83209381 -2162.93453222 -2162.93453222 Force two-norm initial, final = 17.2741 0.000165295 Force max component initial, final = 16.9205 9.48787e-05 Final line search alpha, max atom move = 1 9.48787e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72521 | 0.72521 | 0.72521 | 0.0 | 59.01 Neigh | 0.36384 | 0.36384 | 0.36384 | 0.0 | 29.61 Comm | 0.054176 | 0.054176 | 0.054176 | 0.0 | 4.41 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.05 Other | | 0.08495 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 425 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453234 -2164.0953 -2164.0953 -1603.4074 296.46092 -236.27464 -4870.4085 -2164.0953 0 453300 -2164.2121 -2164.2121 75.658714 45.413842 124.41476 57.147537 -2164.2121 0 453400 -2164.2167 -2164.2167 42.509062 -15.573092 -10.150726 153.251 -2164.2167 0 453500 -2164.2176 -2164.2176 -9.9283375 -7.7223038 -16.91986 -5.1428488 -2164.2176 0 453600 -2164.2177 -2164.2177 0.37155386 0.11412829 0.49299755 0.50753574 -2164.2177 0 453700 -2164.2177 -2164.2177 0.54317354 -2.3897944 1.6720675 2.3472476 -2164.2177 0 453800 -2164.2177 -2164.2177 0.10660945 -0.051336849 0.031198889 0.3399663 -2164.2177 0 453900 -2164.2177 -2164.2177 0.014918682 0.044848023 -0.043866952 0.043774976 -2164.2177 0 454000 -2164.2177 -2164.2177 -0.00024083285 -0.00060775471 -0.0053834138 0.0052686699 -2164.2177 0 454100 -2164.2177 -2164.2177 -0.00081014728 -0.0007909962 -0.00045311606 -0.0011863296 -2164.2177 0 454200 -2164.2177 -2164.2177 -2.3753392e-05 3.8350736e-06 -0.00024171554 0.00016662029 -2164.2177 0 454300 -2164.2177 -2164.2177 -3.7042857e-06 -5.3882278e-06 -3.3489208e-06 -2.3757086e-06 -2164.2177 0 454394 -2164.2177 -2164.2177 -3.2886775e-09 -1.3862828e-08 -9.534092e-09 1.3530888e-08 -2164.2177 0 Loop time of 1.75285 on 1 procs for 1160 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 = -2164.09533924 -2164.21767255 -2164.21767255 Force two-norm initial, final = 18.6644 1.3674e-10 Force max component initial, final = 18.2892 5.20271e-11 Final line search alpha, max atom move = 1 5.20271e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 68.36 Neigh | 0.34325 | 0.34325 | 0.34325 | 0.0 | 19.58 Comm | 0.071747 | 0.071747 | 0.071747 | 0.0 | 4.09 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.07 Other | | 0.1383 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 405 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454394 -2165.4386 -2165.4386 -1647.3386 242.72072 -212.67302 -4972.0634 -2165.4386 0 454400 -2165.526 -2165.526 -176.07914 -209.71649 -222.29939 -96.221551 -2165.526 0 454500 -2165.5673 -2165.5673 -80.262665 124.1003 -312.35614 -52.532161 -2165.5673 0 454600 -2165.5696 -2165.5696 -25.113238 -46.798108 -63.469726 34.928122 -2165.5696 0 454700 -2165.5697 -2165.5697 -1.8953374 -2.3720525 -2.5302687 -0.78369107 -2165.5697 0 454800 -2165.5697 -2165.5697 -5.0250033 -3.7912656 -5.0418525 -6.2418919 -2165.5697 0 454900 -2165.5697 -2165.5697 0.08172203 0.12607593 0.059397151 0.05969301 -2165.5697 0 455000 -2165.5697 -2165.5697 0.046046327 0.064517002 -0.031516896 0.10513888 -2165.5697 0 455100 -2165.5697 -2165.5697 -0.014925192 -0.013847152 -0.01824979 -0.012678634 -2165.5697 0 455200 -2165.5697 -2165.5697 -0.00038797375 -0.00084504894 0.00092467303 -0.0012435453 -2165.5697 0 455300 -2165.5697 -2165.5697 -2.2382491e-05 -0.00024782778 0.00021014487 -2.9464564e-05 -2165.5697 0 455400 -2165.5697 -2165.5697 -9.6281158e-08 -5.2482105e-08 -1.0479206e-07 -1.3156931e-07 -2165.5697 0 455495 -2165.5697 -2165.5697 -3.3285498e-08 -3.7155456e-08 -1.9688239e-08 -4.3012798e-08 -2165.5697 0 Loop time of 1.73123 on 1 procs for 1101 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 = -2165.43859458 -2165.56973943 -2165.56973943 Force two-norm initial, final = 19.0406 3.15269e-10 Force max component initial, final = 18.662 1.61453e-10 Final line search alpha, max atom move = 1 1.61453e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 66.64 Neigh | 0.37027 | 0.37027 | 0.37027 | 0.0 | 21.39 Comm | 0.072137 | 0.072137 | 0.072137 | 0.0 | 4.17 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.1339 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 436 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455495 -2166.7608 -2166.7608 -1582.9561 131.73812 -146.48549 -4734.121 -2166.7608 0 455500 -2166.8394 -2166.8394 462.66906 1463.2687 1568.5654 -1643.8269 -2166.8394 0 455600 -2166.8806 -2166.8806 -35.396957 -28.976526 -31.12423 -46.090116 -2166.8806 0 455700 -2166.8811 -2166.8811 3.2449057 1.0856772 2.7746646 5.8743754 -2166.8811 0 455800 -2166.8811 -2166.8811 -0.58527336 3.54044 -4.4450385 -0.85122162 -2166.8811 0 455900 -2166.8812 -2166.8812 5.4045643 3.4200705 7.2774792 5.5161431 -2166.8812 0 456000 -2166.8812 -2166.8812 -0.2652205 -0.22040759 -0.33297273 -0.24228116 -2166.8812 0 456100 -2166.8812 -2166.8812 -0.025936086 -0.32057786 0.25902925 -0.016259651 -2166.8812 0 456200 -2166.8812 -2166.8812 -0.0056291997 -0.0056813161 -0.005262383 -0.0059438999 -2166.8812 0 456300 -2166.8812 -2166.8812 -0.0015586884 0.0064369562 -0.0085436742 -0.0025693473 -2166.8812 0 456400 -2166.8812 -2166.8812 -1.2085084e-07 -1.239363e-06 -1.5022813e-06 2.3790918e-06 -2166.8812 0 456500 -2166.8812 -2166.8812 1.2743773e-07 1.2574426e-06 -6.2822477e-07 -2.4690459e-07 -2166.8812 0 456504 -2166.8812 -2166.8812 -1.1626085e-07 -2.5577978e-07 -2.4928218e-08 -6.8074538e-08 -2166.8812 0 Loop time of 1.56753 on 1 procs for 1009 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 = -2166.76080765 -2166.88116101 -2166.88116101 Force two-norm initial, final = 18.1078 1.13676e-09 Force max component initial, final = 17.7604 9.59025e-10 Final line search alpha, max atom move = 1 9.59025e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 66.67 Neigh | 0.33542 | 0.33542 | 0.33542 | 0.0 | 21.40 Comm | 0.065353 | 0.065353 | 0.065353 | 0.0 | 4.17 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1206 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 394 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456504 -2167.9028 -2167.9028 -1364.6077 -28.471025 -54.763446 -4010.5887 -2167.9028 0 456600 -2167.9858 -2167.9858 4.2112964 -2.7137266 -7.9059884 23.253604 -2167.9858 0 456700 -2167.9877 -2167.9877 -0.347475 -0.97247143 -6.0367021 5.9667485 -2167.9877 0 456800 -2167.9877 -2167.9877 -1.7117075 0.0322235 -3.083384 -2.0839621 -2167.9877 0 456900 -2167.9877 -2167.9877 0.53763421 0.62004599 0.33078364 0.662073 -2167.9877 0 457000 -2167.9877 -2167.9877 0.35846706 0.12883311 0.39851113 0.54805694 -2167.9877 0 457100 -2167.9877 -2167.9877 -0.12670671 -0.47448097 -0.45458364 0.54894447 -2167.9877 0 457200 -2167.9877 -2167.9877 0.001268203 -6.7700744e-05 0.0054900003 -0.0016176904 -2167.9877 0 457294 -2167.9877 -2167.9877 -3.5459657e-07 -5.7992527e-07 -6.220268e-07 1.3816237e-07 -2167.9877 0 Loop time of 1.28875 on 1 procs for 790 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 = -2167.90276374 -2167.98772724 -2167.98772724 Force two-norm initial, final = 15.3243 3.23919e-09 Force max component initial, final = 15.0393 2.33177e-09 Final line search alpha, max atom move = 1 2.33177e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81501 | 0.81501 | 0.81501 | 0.0 | 63.24 Neigh | 0.32447 | 0.32447 | 0.32447 | 0.0 | 25.18 Comm | 0.055139 | 0.055139 | 0.055139 | 0.0 | 4.28 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.09329 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 392 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457294 -2168.6618 -2168.6618 -887.06947 -176.90861 86.862118 -2571.1619 -2168.6618 0 457300 -2168.685 -2168.685 -390.5839 -329.95039 -342.77558 -499.02572 -2168.685 0 457400 -2168.6957 -2168.6957 85.563899 113.28101 53.332907 90.077784 -2168.6957 0 457500 -2168.6964 -2168.6964 -1.6128639 0.17989647 -2.8605299 -2.1579582 -2168.6964 0 457600 -2168.6965 -2168.6965 -6.5569756 -9.2055667 -6.4163445 -4.0490155 -2168.6965 0 457700 -2168.6965 -2168.6965 -0.62383559 -0.55866507 -1.5202066 0.20736493 -2168.6965 0 457800 -2168.6965 -2168.6965 0.068876021 0.0079365987 0.17517245 0.023519014 -2168.6965 0 457900 -2168.6965 -2168.6965 -0.072488398 -0.074857174 -0.025883515 -0.11672451 -2168.6965 0 458000 -2168.6965 -2168.6965 0.0015192981 0.06346261 -0.078273328 0.019368612 -2168.6965 0 458100 -2168.6965 -2168.6965 0.0064576018 0.052025745 -0.050129514 0.017476574 -2168.6965 0 458200 -2168.6965 -2168.6965 0.005893638 -0.026854373 0.032296672 0.012238615 -2168.6965 0 458300 -2168.6965 -2168.6965 0.00036729634 -0.00011756358 0.00071086867 0.00050858394 -2168.6965 0 458400 -2168.6965 -2168.6965 2.1186403e-05 2.1209898e-05 1.9924183e-05 2.2425128e-05 -2168.6965 0 458495 -2168.6965 -2168.6965 1.7024762e-07 6.2336331e-08 2.077249e-07 2.4068162e-07 -2168.6965 0 Loop time of 1.73604 on 1 procs for 1201 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 = -2168.66178784 -2168.69647139 -2168.69647139 Force two-norm initial, final = 9.85414 1.59918e-09 Force max component initial, final = 9.63813 9.02258e-10 Final line search alpha, max atom move = 1 9.02258e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 70.78 Neigh | 0.29832 | 0.29832 | 0.29832 | 0.0 | 17.18 Comm | 0.069151 | 0.069151 | 0.069151 | 0.0 | 3.98 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.07 Other | | 0.1384 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 364 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458495 -2168.8617 -2168.8617 -227.59902 -357.92747 287.10994 -611.97952 -2168.8617 0 458500 -2168.8628 -2168.8628 -34.298354 -488.19245 350.3956 34.901792 -2168.8628 0 458600 -2168.8636 -2168.8636 -7.5921063 -12.332972 -6.9869033 -3.4564436 -2168.8636 0 458700 -2168.8636 -2168.8636 0.55298474 0.43415351 0.43402337 0.79077733 -2168.8636 0 458800 -2168.8636 -2168.8636 -0.58498636 -0.29606463 0.91106056 -2.369955 -2168.8636 0 458900 -2168.8636 -2168.8636 0.28267534 0.91859942 -0.46204996 0.39147657 -2168.8636 0 459000 -2168.8636 -2168.8636 -0.043559791 -0.012488874 0.091554767 -0.20974527 -2168.8636 0 459100 -2168.8636 -2168.8636 0.087270421 -0.26650377 0.20015058 0.32816445 -2168.8636 0 459137 -2168.8636 -2168.8636 0.085730709 -0.047856923 0.26088756 0.044161486 -2168.8636 0 Loop time of 0.960167 on 1 procs for 642 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 = -2168.86165926 -2168.8635998 -2168.8635998 Force two-norm initial, final = 2.90324 0.00114434 Force max component initial, final = 2.29353 0.000977633 Final line search alpha, max atom move = 1 0.000977633 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64853 | 0.64853 | 0.64853 | 0.0 | 67.54 Neigh | 0.19796 | 0.19796 | 0.19796 | 0.0 | 20.62 Comm | 0.039643 | 0.039643 | 0.039643 | 0.0 | 4.13 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.07332 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 242 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459137 -2168.4706 -2168.4706 479.12307 -546.00962 501.45478 1481.924 -2168.4706 0 459200 -2168.4813 -2168.4813 -5.8714797 -24.943637 -55.777448 63.106645 -2168.4813 0 459300 -2168.4816 -2168.4816 -22.455657 -18.184506 -6.100538 -43.081928 -2168.4816 0 459400 -2168.4816 -2168.4816 -3.4866007 -2.3457398 -6.5612737 -1.5527885 -2168.4816 0 459500 -2168.4816 -2168.4816 -1.365154 -4.438687 1.4744921 -1.131267 -2168.4816 0 459568 -2168.4816 -2168.4816 -0.03405182 -0.025731213 0.0023463529 -0.0787706 -2168.4816 0 Loop time of 0.762737 on 1 procs for 431 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 = -2168.47058735 -2168.48160803 -2168.48160803 Force two-norm initial, final = 6.31119 0.000685673 Force max component initial, final = 5.55353 0.000295182 Final line search alpha, max atom move = 1 0.000295182 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44407 | 0.44407 | 0.44407 | 0.0 | 58.22 Neigh | 0.2321 | 0.2321 | 0.2321 | 0.0 | 30.43 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 4.47 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.052 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 276 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459568 -2167.6306 -2167.6306 1101.578 -580.95851 620.63084 3265.0618 -2167.6306 0 459600 -2167.6751 -2167.6751 29.01925 47.29177 66.003758 -26.237778 -2167.6751 0 459700 -2167.6792 -2167.6792 22.568867 51.930877 3.5151419 12.260583 -2167.6792 0 459800 -2167.6796 -2167.6796 -4.4486825 6.6242639 -8.8018179 -11.168493 -2167.6796 0 459900 -2167.6796 -2167.6796 0.34124513 -1.8314303 0.87675735 1.9784083 -2167.6796 0 460000 -2167.6796 -2167.6796 1.1632994 0.66364066 0.81617475 2.0100829 -2167.6796 0 460100 -2167.6796 -2167.6796 -0.052359276 0.0036529377 -0.0563505 -0.10438027 -2167.6796 0 460200 -2167.6796 -2167.6796 0.030928859 0.062118623 0.04469293 -0.014024976 -2167.6796 0 460300 -2167.6796 -2167.6796 -0.0040836305 -0.0029500686 -0.0049170507 -0.0043837721 -2167.6796 0 460400 -2167.6796 -2167.6796 -0.0019150964 -0.0018943188 -0.0023593286 -0.0014916417 -2167.6796 0 460500 -2167.6796 -2167.6796 0.0002958067 0.00024744364 0.00021020641 0.00042977004 -2167.6796 0 460600 -2167.6796 -2167.6796 -5.9315641e-05 -7.1273987e-05 0.000198779 -0.00030545194 -2167.6796 0 460700 -2167.6796 -2167.6796 -6.6677933e-07 -5.7191126e-07 -4.1488412e-07 -1.0135426e-06 -2167.6796 0 460777 -2167.6796 -2167.6796 -5.0040766e-08 -2.0865459e-08 -5.2688164e-08 -7.6568676e-08 -2167.6796 0 Loop time of 1.69188 on 1 procs for 1209 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 = -2167.63056305 -2167.67959628 -2167.67959628 Force two-norm initial, final = 12.8781 3.72239e-10 Force max component initial, final = 12.2372 2.86956e-10 Final line search alpha, max atom move = 1 2.86956e-10 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 72.85 Neigh | 0.25131 | 0.25131 | 0.25131 | 0.0 | 14.85 Comm | 0.066576 | 0.066576 | 0.066576 | 0.0 | 3.94 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.07 Other | | 0.1402 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 306 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460777 -2166.5624 -2166.5624 1463.1239 -645.42838 677.96125 4356.839 -2166.5624 0 460800 -2166.6358 -2166.6358 -129.16792 -191.35795 -107.16177 -88.984049 -2166.6358 0 460900 -2166.6453 -2166.6453 -64.20859 -91.178112 -163.64038 62.19272 -2166.6453 0 461000 -2166.6455 -2166.6455 -1.8412585 -2.4145641 -2.2926754 -0.8165359 -2166.6455 0 461100 -2166.6455 -2166.6455 2.3791973 3.862072 8.2605965 -4.9850765 -2166.6455 0 461200 -2166.6455 -2166.6455 1.8518959 1.7733788 2.9628392 0.81946959 -2166.6455 0 461300 -2166.6455 -2166.6455 0.3775609 0.47902491 0.91786417 -0.26420638 -2166.6455 0 461400 -2166.6455 -2166.6455 -0.26695157 -0.32609364 -0.32130128 -0.1534598 -2166.6455 0 461500 -2166.6455 -2166.6455 -0.038788241 -0.42242256 -0.37118224 0.67724008 -2166.6455 0 461600 -2166.6455 -2166.6455 0.026813443 0.025573699 0.034860076 0.020006553 -2166.6455 0 461659 -2166.6455 -2166.6455 0.035085651 0.044540761 0.035409185 0.025307008 -2166.6455 0 Loop time of 1.43565 on 1 procs for 882 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 = -2166.56238913 -2166.64554136 -2166.64554136 Force two-norm initial, final = 17.012 0.000245758 Force max component initial, final = 16.3333 0.000167062 Final line search alpha, max atom move = 1 0.000167062 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 65.47 Neigh | 0.32276 | 0.32276 | 0.32276 | 0.0 | 22.48 Comm | 0.060899 | 0.060899 | 0.060899 | 0.0 | 4.24 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1111 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 386 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461659 -2165.8674 -2165.8674 1057.9552 230.67154 -109.68178 3052.8759 -2165.8674 0 461700 -2165.9054 -2165.9054 36.142415 53.344321 45.29403 9.788894 -2165.9054 0 461800 -2165.9088 -2165.9088 -2.0546397 1.2194668 -4.2911946 -3.0921913 -2165.9088 0 461900 -2165.9088 -2165.9088 1.74184 0.57550669 2.9103043 1.739709 -2165.9088 0 462000 -2165.9088 -2165.9088 0.030134922 1.5954905 -2.5151717 1.0100859 -2165.9088 0 462100 -2165.9088 -2165.9088 -0.93305449 -2.2865754 0.87676986 -1.3893579 -2165.9088 0 462200 -2165.9088 -2165.9088 0.013433233 0.097172576 -0.10242573 0.04555285 -2165.9088 0 462300 -2165.9088 -2165.9088 0.013326776 0.021979125 -0.013960596 0.031961799 -2165.9088 0 462400 -2165.9088 -2165.9088 -0.034215699 -0.047959395 -0.029239202 -0.0254485 -2165.9088 0 462500 -2165.9088 -2165.9088 -0.0030718433 0.00897068 -0.0027977293 -0.015388481 -2165.9088 0 462509 -2165.9088 -2165.9088 -0.010047992 -0.0029717899 -0.010786388 -0.016385797 -2165.9088 0 Loop time of 1.2756 on 1 procs for 850 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 = -2165.86742323 -2165.90879831 -2165.90879831 Force two-norm initial, final = 11.7044 7.66735e-05 Force max component initial, final = 11.4488 6.14476e-05 Final line search alpha, max atom move = 1 6.14476e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87638 | 0.87638 | 0.87638 | 0.0 | 68.70 Neigh | 0.24576 | 0.24576 | 0.24576 | 0.0 | 19.27 Comm | 0.051972 | 0.051972 | 0.051972 | 0.0 | 4.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.1005 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 298 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462509 -2164.6569 -2164.6569 1649.5799 -602.37315 573.26181 4977.8512 -2164.6569 0 462600 -2164.7603 -2164.7603 36.664325 -70.871942 50.737619 130.1273 -2164.7603 0 462700 -2164.7619 -2164.7619 15.47922 -8.0535295 29.270452 25.220737 -2164.7619 0 462800 -2164.762 -2164.762 0.95594636 7.5522874 5.234015 -9.9184633 -2164.762 0 462900 -2164.762 -2164.762 -0.28298245 -2.1024655 6.2685603 -5.0150422 -2164.762 0 463000 -2164.762 -2164.762 0.24447053 0.24639446 -0.72873309 1.2157502 -2164.762 0 463100 -2164.762 -2164.762 -0.3446207 -1.4297129 0.58687588 -0.19102503 -2164.762 0 463200 -2164.762 -2164.762 -0.028463546 0.2145254 0.027085065 -0.3270011 -2164.762 0 463300 -2164.762 -2164.762 0.28761682 0.28021617 0.20395807 0.37867621 -2164.762 0 463400 -2164.762 -2164.762 0.058980261 0.11920372 -0.022771234 0.080508294 -2164.762 0 463500 -2164.762 -2164.762 -0.02000031 -0.097166438 0.017463021 0.019702486 -2164.762 0 463600 -2164.762 -2164.762 -0.0091254514 -0.090266309 -0.04833001 0.11121997 -2164.762 0 463700 -2164.762 -2164.762 0.00059941423 0.0022838475 -1.5994996e-05 -0.00046960977 -2164.762 0 463767 -2164.762 -2164.762 -5.8980296e-06 -4.6203717e-05 8.8197003e-05 -5.9687375e-05 -2164.762 0 Loop time of 1.96792 on 1 procs for 1258 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 = -2164.65689077 -2164.76203634 -2164.76203634 Force two-norm initial, final = 19.2778 5.91642e-07 Force max component initial, final = 18.6726 3.30946e-07 Final line search alpha, max atom move = 1 3.30946e-07 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 64.76 Neigh | 0.46331 | 0.46331 | 0.46331 | 0.0 | 23.54 Comm | 0.083261 | 0.083261 | 0.083261 | 0.0 | 4.23 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.06 Other | | 0.1455 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 560 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463767 -2163.6002 -2163.6002 1604.2666 -507.92258 520.00044 4800.7219 -2163.6002 0 463800 -2163.6872 -2163.6872 228.14031 -436.12782 216.47051 904.07824 -2163.6872 0 463900 -2163.6942 -2163.6942 -23.727501 -4.5011271 12.760592 -79.441969 -2163.6942 0 464000 -2163.6945 -2163.6945 -0.097785664 -0.44631478 1.8442956 -1.6913378 -2163.6945 0 464100 -2163.6945 -2163.6945 1.206603 2.1159535 -0.31965661 1.8235121 -2163.6945 0 464200 -2163.6945 -2163.6945 -1.0609214 1.1236529 -2.6164851 -1.6899321 -2163.6945 0 464300 -2163.6945 -2163.6945 -0.0014243715 0.013019115 0.00085059201 -0.018142821 -2163.6945 0 464400 -2163.6945 -2163.6945 0.001486383 0.0019923718 -0.0019818409 0.004448618 -2163.6945 0 464500 -2163.6945 -2163.6945 -4.391117e-06 0.00021328304 -0.00034796051 0.00012150411 -2163.6945 0 464600 -2163.6945 -2163.6945 7.2519559e-07 6.5887886e-07 7.0917111e-07 8.0753679e-07 -2163.6945 0 464630 -2163.6945 -2163.6945 -3.7571871e-07 -4.1046116e-07 -4.2066595e-08 -6.7462837e-07 -2163.6945 0 Loop time of 1.32871 on 1 procs for 863 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 = -2163.60021532 -2163.69454132 -2163.69454132 Force two-norm initial, final = 18.5374 3.46088e-09 Force max component initial, final = 18.0153 2.53153e-09 Final line search alpha, max atom move = 1 2.53153e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90092 | 0.90092 | 0.90092 | 0.0 | 67.80 Neigh | 0.26674 | 0.26674 | 0.26674 | 0.0 | 20.07 Comm | 0.054549 | 0.054549 | 0.054549 | 0.0 | 4.11 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1055 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 325 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464630 -2162.6857 -2162.6857 1380.389 -487.65626 442.55314 4186.2701 -2162.6857 0 464700 -2162.7572 -2162.7572 -254.37746 -296.32177 -352.72428 -114.08634 -2162.7572 0 464800 -2162.7586 -2162.7586 -23.428962 -18.835788 -52.470081 1.0189813 -2162.7586 0 464900 -2162.7587 -2162.7587 1.6756662 0.90797411 2.1428016 1.9762228 -2162.7587 0 465000 -2162.7587 -2162.7587 0.62302926 -1.304805 1.3141507 1.8597421 -2162.7587 0 465100 -2162.7587 -2162.7587 -0.36166546 0.67160366 -1.7192238 -0.037376245 -2162.7587 0 465200 -2162.7587 -2162.7587 0.79880989 0.73980522 1.370635 0.28598943 -2162.7587 0 465300 -2162.7587 -2162.7587 -0.21631681 0.063575358 -0.50550278 -0.207023 -2162.7587 0 465400 -2162.7587 -2162.7587 0.1195577 0.11243775 0.19079374 0.055441629 -2162.7587 0 465471 -2162.7587 -2162.7587 -0.095133831 -0.13587881 -0.10205885 -0.047463834 -2162.7587 0 Loop time of 1.34479 on 1 procs for 841 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 = -2162.68566227 -2162.75872768 -2162.75872768 Force two-norm initial, final = 16.1862 0.00109996 Force max component initial, final = 15.7157 0.000510317 Final line search alpha, max atom move = 1 0.000510317 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8571 | 0.8571 | 0.8571 | 0.0 | 63.73 Neigh | 0.33178 | 0.33178 | 0.33178 | 0.0 | 24.67 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 4.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.09816 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 399 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465471 -2161.9306 -2161.9306 1154.8929 -394.7301 358.09741 3501.3113 -2161.9306 0 465500 -2161.9765 -2161.9765 -16.663142 -3.4894758 4.9334341 -51.433383 -2161.9765 0 465600 -2161.9818 -2161.9818 54.526358 62.387086 38.467563 62.724424 -2161.9818 0 465700 -2161.9818 -2161.9818 -0.31569734 -1.5499934 -0.064888376 0.66778972 -2161.9818 0 465800 -2161.9818 -2161.9818 -0.71822718 0.87711941 -1.5655862 -1.4662148 -2161.9818 0 465900 -2161.9818 -2161.9818 -0.29591611 0.34831974 -0.067932665 -1.1681354 -2161.9818 0 466000 -2161.9818 -2161.9818 -0.18577794 -0.41323125 0.21734794 -0.36145052 -2161.9818 0 466018 -2161.9818 -2161.9818 -0.10749507 -0.069529712 -0.23217849 -0.020776998 -2161.9818 0 Loop time of 0.92539 on 1 procs for 547 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 = -2161.93057777 -2161.98183456 -2161.98183456 Force two-norm initial, final = 13.5276 0.00107407 Force max component initial, final = 13.1489 0.000872165 Final line search alpha, max atom move = 1 0.000872165 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57241 | 0.57241 | 0.57241 | 0.0 | 61.86 Neigh | 0.2458 | 0.2458 | 0.2458 | 0.0 | 26.56 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 4.29 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.06 Other | | 0.06681 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 286 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466018 -2161.3423 -2161.3423 892.82818 -332.43851 274.19493 2736.7281 -2161.3423 0 466100 -2161.3733 -2161.3733 72.96508 142.66355 78.017413 -1.7857241 -2161.3733 0 466200 -2161.3739 -2161.3739 -10.296051 -13.434774 6.2032957 -23.656676 -2161.3739 0 466300 -2161.3739 -2161.3739 -0.82118929 -1.3936527 0.031297844 -1.1012131 -2161.3739 0 466400 -2161.3739 -2161.3739 0.42180625 0.37911072 0.43748405 0.44882398 -2161.3739 0 466500 -2161.3739 -2161.3739 -0.58755266 0.27044974 0.26595849 -2.2990662 -2161.3739 0 466600 -2161.3739 -2161.3739 0.14055246 0.097877959 0.26265382 0.061125591 -2161.3739 0 466700 -2161.3739 -2161.3739 -0.2127912 -0.048835974 -0.37854166 -0.21099598 -2161.3739 0 466800 -2161.3739 -2161.3739 0.22394685 0.36236313 0.27711883 0.032358575 -2161.3739 0 466900 -2161.3739 -2161.3739 -0.046331559 -0.04438463 0.023449814 -0.11805986 -2161.3739 0 466989 -2161.3739 -2161.3739 0.033815936 0.063771413 -0.0016837649 0.039360159 -2161.3739 0 Loop time of 1.46192 on 1 procs for 971 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 = -2161.3422511 -2161.37388692 -2161.37388692 Force two-norm initial, final = 10.5826 0.00031018 Force max component initial, final = 10.2807 0.000239627 Final line search alpha, max atom move = 1 0.000239627 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99518 | 0.99518 | 0.99518 | 0.0 | 68.07 Neigh | 0.29072 | 0.29072 | 0.29072 | 0.0 | 19.89 Comm | 0.060151 | 0.060151 | 0.060151 | 0.0 | 4.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.06 Other | | 0.1148 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 352 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466989 -2160.9215 -2160.9215 654.9419 -257.23862 205.64824 2016.4161 -2160.9215 0 467000 -2160.9342 -2160.9342 -1006.3879 -1222.3305 -1201.6627 -595.17043 -2160.9342 0 467100 -2160.938 -2160.938 -11.023708 14.089957 -18.510203 -28.650879 -2160.938 0 467200 -2160.9382 -2160.9382 2.0361271 -0.59961486 0.96682854 5.7411677 -2160.9382 0 467300 -2160.9382 -2160.9382 0.40402241 1.7969391 1.1930316 -1.7779035 -2160.9382 0 467400 -2160.9382 -2160.9382 0.19588147 0.077519293 0.34575739 0.16436773 -2160.9382 0 467401 -2160.9382 -2160.9382 -0.13684106 -0.19215043 0.098706129 -0.31707889 -2160.9382 0 Loop time of 0.759357 on 1 procs for 412 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 = -2160.92153332 -2160.9381839 -2160.9381839 Force two-norm initial, final = 7.79736 0.00158226 Force max component initial, final = 7.57661 0.00119141 Final line search alpha, max atom move = 1 0.00119141 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42699 | 0.42699 | 0.42699 | 0.0 | 56.23 Neigh | 0.24689 | 0.24689 | 0.24689 | 0.0 | 32.51 Comm | 0.034284 | 0.034284 | 0.034284 | 0.0 | 4.51 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.05 Other | | 0.05069 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 288 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467401 -2160.6695 -2160.6695 390.26114 -125.36802 115.85227 1180.2992 -2160.6695 0 467500 -2160.6755 -2160.6755 1.4411656 1.990817 1.7607027 0.57197702 -2160.6755 0 467600 -2160.6756 -2160.6756 -0.38013408 3.1824588 -2.1155681 -2.2072929 -2160.6756 0 467700 -2160.6756 -2160.6756 -0.1181235 0.085288938 0.015071385 -0.45473084 -2160.6756 0 467800 -2160.6756 -2160.6756 -0.1347739 -0.047967688 -0.036745779 -0.31960824 -2160.6756 0 467900 -2160.6756 -2160.6756 0.074162075 0.46327404 0.50936323 -0.75015104 -2160.6756 0 468000 -2160.6756 -2160.6756 -0.018410823 0.30000425 -0.024947282 -0.33028944 -2160.6756 0 468100 -2160.6756 -2160.6756 0.036301737 0.0088117569 -0.094658472 0.19475193 -2160.6756 0 468200 -2160.6756 -2160.6756 -0.024838158 -0.036553594 0.0049720359 -0.042932914 -2160.6756 0 468300 -2160.6756 -2160.6756 0.002428695 0.013267648 0.0030443907 -0.0090259542 -2160.6756 0 468400 -2160.6756 -2160.6756 0.0016073526 0.0016444063 0.0032758165 -9.8165014e-05 -2160.6756 0 468438 -2160.6756 -2160.6756 0.00044131747 -0.00081372303 0.016398944 -0.014261269 -2160.6756 0 Loop time of 1.46797 on 1 procs for 1037 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 = -2160.66953052 -2160.6755657 -2160.6755657 Force two-norm initial, final = 4.55569 8.44692e-05 Force max component initial, final = 4.43573 6.16358e-05 Final line search alpha, max atom move = 1 6.16358e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 72.49 Neigh | 0.2223 | 0.2223 | 0.2223 | 0.0 | 15.14 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 3.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.1222 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 266 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468438 -2160.5833 -2160.5833 136.79218 -52.597995 49.934022 413.0405 -2160.5833 0 468500 -2160.584 -2160.584 -10.605889 -30.49324 10.113076 -11.437503 -2160.584 0 468600 -2160.5841 -2160.5841 2.3637993 7.1057845 -0.73159603 0.71720949 -2160.5841 0 468700 -2160.5841 -2160.5841 -0.056875073 0.89019368 -0.40644803 -0.65437087 -2160.5841 0 468800 -2160.5841 -2160.5841 0.26731714 1.4545219 1.1584288 -1.8109993 -2160.5841 0 468900 -2160.5841 -2160.5841 0.15289727 0.092936513 0.18714587 0.17860941 -2160.5841 0 469000 -2160.5841 -2160.5841 -0.019219623 -0.058753793 -0.0067167297 0.0078116535 -2160.5841 0 469053 -2160.5841 -2160.5841 -0.0038679444 0.001846736 -0.0006454131 -0.012805156 -2160.5841 0 Loop time of 0.89938 on 1 procs for 615 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 = -2160.58332168 -2160.58406721 -2160.58406721 Force two-norm initial, final = 1.60147 0.000163301 Force max component initial, final = 1.55244 4.81289e-05 Final line search alpha, max atom move = 1 4.81289e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62386 | 0.62386 | 0.62386 | 0.0 | 69.37 Neigh | 0.16907 | 0.16907 | 0.16907 | 0.0 | 18.80 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 3.92 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.07052 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 204 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469053 -2160.6629 -2160.6629 -120.0231 37.683801 -37.126085 -360.62702 -2160.6629 0 469100 -2160.6634 -2160.6634 0.083591402 17.359759 4.0220987 -21.131083 -2160.6634 0 469200 -2160.6634 -2160.6634 -10.476964 -6.4782172 -18.682919 -6.2697565 -2160.6634 0 469300 -2160.6634 -2160.6634 0.18867771 0.062534038 0.30961034 0.19388877 -2160.6634 0 469400 -2160.6634 -2160.6634 0.018467609 0.25100724 0.26989185 -0.46549626 -2160.6634 0 469500 -2160.6634 -2160.6634 0.0020032218 -0.0027828884 0.0060105016 0.0027820522 -2160.6634 0 469507 -2160.6634 -2160.6634 -0.063829014 -0.084026044 -0.05538734 -0.052073658 -2160.6634 0 Loop time of 0.689998 on 1 procs for 454 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 = -2160.66289906 -2160.66343856 -2160.66343856 Force two-norm initial, final = 1.39011 0.000426225 Force max component initial, final = 1.35549 0.000315817 Final line search alpha, max atom move = 1 0.000315817 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46526 | 0.46526 | 0.46526 | 0.0 | 67.43 Neigh | 0.1433 | 0.1433 | 0.1433 | 0.0 | 20.77 Comm | 0.028117 | 0.028117 | 0.028117 | 0.0 | 4.08 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.06 Other | | 0.05284 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469507 -2160.909 -2160.909 -351.93039 145.90916 -118.43181 -1083.2685 -2160.909 0 469600 -2160.9141 -2160.9141 4.6949869 5.1959606 8.3347813 0.55421871 -2160.9141 0 469700 -2160.9142 -2160.9142 -20.598886 11.018445 -46.65831 -26.156793 -2160.9142 0 469800 -2160.9142 -2160.9142 -0.26040998 -0.43403202 -0.3113642 -0.03583371 -2160.9142 0 469900 -2160.9142 -2160.9142 0.10785186 0.089265804 0.09323931 0.14105046 -2160.9142 0 470000 -2160.9142 -2160.9142 0.033761891 -0.048134389 -0.1858852 0.33530526 -2160.9142 0 470100 -2160.9142 -2160.9142 -0.40339473 -0.19338026 -0.62201999 -0.39478394 -2160.9142 0 470200 -2160.9142 -2160.9142 0.0095631871 0.10708501 -0.054858821 -0.023536627 -2160.9142 0 470264 -2160.9142 -2160.9142 0.020579496 0.046444299 0.12354657 -0.10825239 -2160.9142 0 Loop time of 1.17239 on 1 procs for 757 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.90895805 -2160.91421412 -2160.91421412 Force two-norm initial, final = 4.19783 0.000644116 Force max component initial, final = 4.07154 0.000464316 Final line search alpha, max atom move = 1 0.000464316 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78935 | 0.78935 | 0.78935 | 0.0 | 67.33 Neigh | 0.24169 | 0.24169 | 0.24169 | 0.0 | 20.61 Comm | 0.04841 | 0.04841 | 0.04841 | 0.0 | 4.13 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.09208 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 284 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470264 -2161.3221 -2161.3221 -571.91241 226.92579 -171.82473 -1770.8383 -2161.3221 0 470300 -2161.3354 -2161.3354 -19.240497 -17.815707 26.163213 -66.068998 -2161.3354 0 470400 -2161.3368 -2161.3368 1.4329583 -1.1375733 3.4916851 1.9447632 -2161.3368 0 470500 -2161.3369 -2161.3369 -0.692063 -1.6635702 -0.77321783 0.36059906 -2161.3369 0 470600 -2161.3369 -2161.3369 -1.5836006 -6.2670307 0.99945989 0.51676891 -2161.3369 0 470700 -2161.3369 -2161.3369 0.019214324 0.01451427 -0.0022242923 0.045352996 -2161.3369 0 470762 -2161.3369 -2161.3369 -0.0093005018 0.00347943 -0.034321488 0.0029405523 -2161.3369 0 Loop time of 0.867385 on 1 procs for 498 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 = -2161.32211599 -2161.33688146 -2161.33688146 Force two-norm initial, final = 6.85123 0.000137229 Force max component initial, final = 6.65514 0.000128966 Final line search alpha, max atom move = 1 0.000128966 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51039 | 0.51039 | 0.51039 | 0.0 | 58.84 Neigh | 0.25904 | 0.25904 | 0.25904 | 0.0 | 29.86 Comm | 0.038335 | 0.038335 | 0.038335 | 0.0 | 4.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.059 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 308 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470762 -2161.9033 -2161.9033 -797.69074 290.74727 -240.48069 -2443.3388 -2161.9033 0 470800 -2161.9297 -2161.9297 49.524342 26.189788 71.745345 50.637893 -2161.9297 0 470900 -2161.9316 -2161.9316 -0.095789078 7.8104223 -3.2991838 -4.7986058 -2161.9316 0 471000 -2161.9316 -2161.9316 -4.9537584 3.3562162 9.7994811 -28.016973 -2161.9316 0 471100 -2161.9316 -2161.9316 -0.25681384 -0.065149551 -0.54634954 -0.15894242 -2161.9316 0 471200 -2161.9316 -2161.9316 -0.37409109 0.084172386 -0.36885326 -0.83759238 -2161.9316 0 471300 -2161.9316 -2161.9316 -0.0038392241 0.0520706 -0.13488402 0.071295748 -2161.9316 0 471400 -2161.9316 -2161.9316 -0.0096546748 -0.0094524087 -0.00071837197 -0.018793244 -2161.9316 0 471500 -2161.9316 -2161.9316 1.3885309e-06 -3.4838104e-05 3.8753355e-05 2.5034177e-07 -2161.9316 0 471600 -2161.9316 -2161.9316 1.0574068e-07 1.3153482e-07 5.8255432e-08 1.2743179e-07 -2161.9316 0 471612 -2161.9316 -2161.9316 -6.9646321e-08 -2.0868263e-08 -1.5622968e-07 -3.1841022e-08 -2161.9316 0 Loop time of 1.29176 on 1 procs for 850 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 = -2161.90326721 -2161.93164583 -2161.93164583 Force two-norm initial, final = 9.44397 6.11701e-10 Force max component initial, final = 9.18091 5.86912e-10 Final line search alpha, max atom move = 1 5.86912e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87794 | 0.87794 | 0.87794 | 0.0 | 67.96 Neigh | 0.26032 | 0.26032 | 0.26032 | 0.0 | 20.15 Comm | 0.052585 | 0.052585 | 0.052585 | 0.0 | 4.07 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.06 Other | | 0.09994 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 304 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471612 -2162.6506 -2162.6506 -1015.1063 337.82408 -310.6162 -3072.5266 -2162.6506 0 471700 -2162.6957 -2162.6957 142.75951 89.367453 27.507648 311.40341 -2162.6957 0 471800 -2162.6963 -2162.6963 -5.9897065 -21.221182 1.8879043 1.3641581 -2162.6963 0 471900 -2162.6963 -2162.6963 -18.9053 -15.703197 -14.871817 -26.140886 -2162.6963 0 472000 -2162.6963 -2162.6963 0.12814808 2.5069335 -2.7678192 0.64532994 -2162.6963 0 472100 -2162.6963 -2162.6963 0.2973002 -0.015814948 0.28922315 0.6184924 -2162.6963 0 472200 -2162.6963 -2162.6963 -0.04511402 -0.086792615 -0.0013145472 -0.047234898 -2162.6963 0 472300 -2162.6963 -2162.6963 0.0078439207 -0.029078491 0.035733411 0.016876841 -2162.6963 0 472400 -2162.6963 -2162.6963 0.007363922 0.011782524 0.0057930124 0.0045162292 -2162.6963 0 472500 -2162.6963 -2162.6963 -0.004233567 -0.010646525 -0.0036480879 0.0015939115 -2162.6963 0 472600 -2162.6963 -2162.6963 0.0074844551 0.0050766469 0.011724186 0.0056525329 -2162.6963 0 472614 -2162.6963 -2162.6963 -0.00033020124 -0.00057020561 -0.0059792257 0.0055588276 -2162.6963 0 Loop time of 1.49426 on 1 procs for 1002 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 = -2162.65056552 -2162.69634147 -2162.69634147 Force two-norm initial, final = 11.8664 3.09967e-05 Force max component initial, final = 11.5424 2.24558e-05 Final line search alpha, max atom move = 1 2.24558e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 68.50 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 19.67 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 4.03 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1155 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 346 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472614 -2163.5561 -2163.5561 -1178.2436 416.74104 -356.81393 -3594.6579 -2163.5561 0 472700 -2163.6192 -2163.6192 16.2768 -157.49471 150.74921 55.575907 -2163.6192 0 472800 -2163.6206 -2163.6206 -6.6755162 -7.9126635 -8.5159526 -3.5979326 -2163.6206 0 472900 -2163.6208 -2163.6208 -4.1933249 5.6991442 -16.17674 -2.1023789 -2163.6208 0 473000 -2163.6208 -2163.6208 -1.8814393 -3.5349679 -1.4388022 -0.67054799 -2163.6208 0 473100 -2163.6208 -2163.6208 -0.51124114 -0.40836096 -0.75649727 -0.3688652 -2163.6208 0 473200 -2163.6208 -2163.6208 0.019035565 0.021216119 0.032046177 0.0038444003 -2163.6208 0 473300 -2163.6208 -2163.6208 -0.0022065069 -0.013406372 0.0022409225 0.0045459284 -2163.6208 0 473400 -2163.6208 -2163.6208 3.052051e-07 2.5628833e-05 6.0287961e-05 -8.5001179e-05 -2163.6208 0 473500 -2163.6208 -2163.6208 -4.3972618e-07 6.638315e-06 -9.2578661e-06 1.3003726e-06 -2163.6208 0 473509 -2163.6208 -2163.6208 -5.8386135e-07 6.3280567e-07 7.3316779e-07 -3.1175575e-06 -2163.6208 0 Loop time of 1.44209 on 1 procs for 895 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 = -2163.55611332 -2163.62077356 -2163.62077356 Force two-norm initial, final = 13.8918 3.59725e-08 Force max component initial, final = 13.4998 1.17083e-08 Final line search alpha, max atom move = 1 1.17083e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94628 | 0.94628 | 0.94628 | 0.0 | 65.62 Neigh | 0.32436 | 0.32436 | 0.32436 | 0.0 | 22.49 Comm | 0.059743 | 0.059743 | 0.059743 | 0.0 | 4.14 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1107 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 385 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473509 -2164.5971 -2164.5971 -1321.6368 459.58363 -404.9161 -4019.5779 -2164.5971 0 473600 -2164.6789 -2164.6789 -19.254606 -9.1722443 -26.581948 -22.009626 -2164.6789 0 473700 -2164.6798 -2164.6798 -25.236484 8.4521269 -54.975083 -29.186496 -2164.6798 0 473800 -2164.6798 -2164.6798 1.7874812 3.7245613 0.021372337 1.61651 -2164.6798 0 473900 -2164.6798 -2164.6798 0.95677712 1.2247378 1.6598143 -0.014220721 -2164.6798 0 474000 -2164.6798 -2164.6798 -0.3992125 -0.41683481 -0.19577381 -0.58502889 -2164.6798 0 474034 -2164.6798 -2164.6798 0.072122017 0.076878536 0.049213491 0.090274025 -2164.6798 0 Loop time of 0.936138 on 1 procs for 525 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 = -2164.59714643 -2164.67984905 -2164.67984905 Force two-norm initial, final = 15.5325 0.00067912 Force max component initial, final = 15.0904 0.000338922 Final line search alpha, max atom move = 1 0.000338922 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54205 | 0.54205 | 0.54205 | 0.0 | 57.90 Neigh | 0.28922 | 0.28922 | 0.28922 | 0.0 | 30.89 Comm | 0.041264 | 0.041264 | 0.041264 | 0.0 | 4.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.06302 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 342 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474034 -2165.729 -2165.729 -1437.4719 456.02487 -486.77625 -4281.6643 -2165.729 0 474100 -2165.8191 -2165.8191 -85.949283 -109.90806 36.44089 -184.38068 -2165.8191 0 474200 -2165.8229 -2165.8229 -0.39066714 -57.927651 16.491843 40.263807 -2165.8229 0 474300 -2165.8233 -2165.8233 -12.788268 -1.403845 -6.1042622 -30.856696 -2165.8233 0 474400 -2165.8233 -2165.8233 16.664667 6.8922791 43.75609 -0.65436732 -2165.8233 0 474500 -2165.8233 -2165.8233 0.91339373 1.350188 0.49625098 0.89374222 -2165.8233 0 474600 -2165.8233 -2165.8233 0.29822069 -0.4396866 0.66865101 0.66569766 -2165.8233 0 474700 -2165.8233 -2165.8233 -0.075392776 -0.46446784 -0.047251948 0.28554145 -2165.8233 0 474800 -2165.8233 -2165.8233 -0.023508694 0.052156607 -0.12546122 0.0027785286 -2165.8233 0 474900 -2165.8233 -2165.8233 -0.046829995 0.15719514 -0.24977297 -0.047912157 -2165.8233 0 474925 -2165.8233 -2165.8233 0.13574825 0.26638893 0.037779232 0.10307658 -2165.8233 0 Loop time of 1.4379 on 1 procs for 891 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 = -2165.72898866 -2165.82333737 -2165.82333737 Force two-norm initial, final = 16.5485 0.00112425 Force max component initial, final = 16.0681 0.000999173 Final line search alpha, max atom move = 1 0.000999173 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91816 | 0.91816 | 0.91816 | 0.0 | 63.85 Neigh | 0.35145 | 0.35145 | 0.35145 | 0.0 | 24.44 Comm | 0.060692 | 0.060692 | 0.060692 | 0.0 | 4.22 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.1066 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 413 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474925 -2166.8662 -2166.8662 -1398.0063 463.28622 -498.00886 -4159.2962 -2166.8662 0 475000 -2166.9553 -2166.9553 -43.69243 -44.126354 8.7639058 -95.714842 -2166.9553 0 475100 -2166.9571 -2166.9571 20.008489 16.337718 117.33261 -73.644859 -2166.9571 0 475200 -2166.9571 -2166.9571 1.8266427 -8.3835758 4.6150901 9.248414 -2166.9571 0 475300 -2166.9572 -2166.9572 -2.8521598 -3.5169809 -2.2826212 -2.7568774 -2166.9572 0 475400 -2166.9572 -2166.9572 0.30154065 0.038789648 0.0077016181 0.85813068 -2166.9572 0 475500 -2166.9572 -2166.9572 0.014694676 -0.36192148 0.30442069 0.10158482 -2166.9572 0 475600 -2166.9572 -2166.9572 0.014314125 -0.065707021 -0.061389147 0.17003854 -2166.9572 0 475700 -2166.9572 -2166.9572 -0.0028029192 -0.0091060874 -0.0017611496 0.0024584793 -2166.9572 0 475800 -2166.9572 -2166.9572 0.0077097644 0.010753051 0.023435262 -0.01105902 -2166.9572 0 475883 -2166.9572 -2166.9572 0.0079017457 0.012931501 -0.00032023035 0.011093966 -2166.9572 0 Loop time of 1.5515 on 1 procs for 958 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 = -2166.86623882 -2166.95716228 -2166.95716228 Force two-norm initial, final = 16.0966 6.57899e-05 Force max component initial, final = 15.6026 4.84837e-05 Final line search alpha, max atom move = 1 4.84837e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98986 | 0.98986 | 0.98986 | 0.0 | 63.80 Neigh | 0.38032 | 0.38032 | 0.38032 | 0.0 | 24.51 Comm | 0.065579 | 0.065579 | 0.065579 | 0.0 | 4.23 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1146 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 450 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475883 -2167.868 -2167.868 -1234.9344 407.53054 -492.60873 -3619.7251 -2167.868 0 475900 -2167.926 -2167.926 52.533546 -309.63597 526.34695 -59.110345 -2167.926 0 476000 -2167.9347 -2167.9347 -191.33594 -23.669913 -629.72308 79.385172 -2167.9347 0 476100 -2167.9358 -2167.9358 -34.456095 7.3949579 -90.08622 -20.677024 -2167.9358 0 476200 -2167.936 -2167.936 3.6607373 -0.049993694 7.625931 3.4062746 -2167.936 0 476300 -2167.936 -2167.936 -1.0428964 -1.1698798 -7.4664858 5.5076764 -2167.936 0 476400 -2167.936 -2167.936 -0.29764564 -1.3093817 0.24735747 0.16908726 -2167.936 0 476500 -2167.936 -2167.936 0.45458009 -0.039002916 0.92993677 0.47280643 -2167.936 0 476600 -2167.936 -2167.936 -0.11868883 -0.15268887 -0.15565344 -0.047724166 -2167.936 0 476700 -2167.936 -2167.936 -6.4258316e-06 0.0013818162 -0.00082531544 -0.00057577827 -2167.936 0 476769 -2167.936 -2167.936 -9.0124069e-08 1.8611735e-05 -4.3233395e-05 2.4351287e-05 -2167.936 0 Loop time of 1.46095 on 1 procs for 886 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 = -2167.86802181 -2167.93596488 -2167.93596488 Force two-norm initial, final = 14.0322 5.56657e-07 Force max component initial, final = 13.5733 1.62078e-07 Final line search alpha, max atom move = 1 1.62078e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91804 | 0.91804 | 0.91804 | 0.0 | 62.84 Neigh | 0.37345 | 0.37345 | 0.37345 | 0.0 | 25.56 Comm | 0.062075 | 0.062075 | 0.062075 | 0.0 | 4.25 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1064 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 440 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476769 -2168.5448 -2168.5448 -787.63246 371.61506 -395.54923 -2338.9632 -2168.5448 0 476800 -2168.5705 -2168.5705 -122.92327 -80.695826 -29.266303 -258.80767 -2168.5705 0 476900 -2168.5735 -2168.5735 -134.36032 137.50462 -268.05251 -272.53307 -2168.5735 0 477000 -2168.5738 -2168.5738 -4.637432 22.174381 -16.980349 -19.106328 -2168.5738 0 477100 -2168.5738 -2168.5738 -0.30285158 0.0093698667 -1.2702383 0.35231373 -2168.5738 0 477200 -2168.5738 -2168.5738 1.3977467 0.90133101 4.7715924 -1.4796834 -2168.5738 0 477300 -2168.5738 -2168.5738 0.028657887 0.10059676 -0.05780962 0.043186517 -2168.5738 0 477400 -2168.5738 -2168.5738 -0.028001885 -0.17874927 0.12685037 -0.032106757 -2168.5738 0 477500 -2168.5738 -2168.5738 -8.8335438e-05 -0.00052265277 0.00030638173 -4.8735275e-05 -2168.5738 0 477600 -2168.5738 -2168.5738 0.00019807694 0.00013577689 6.0605312e-06 0.0004523934 -2168.5738 0 477700 -2168.5738 -2168.5738 2.2259337e-06 7.4298366e-06 -6.4700105e-06 5.717975e-06 -2168.5738 0 477735 -2168.5738 -2168.5738 -5.6166716e-07 -2.8389427e-06 1.2565078e-05 -1.1411137e-05 -2168.5738 0 Loop time of 1.45825 on 1 procs for 966 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 = -2168.54483246 -2168.57376929 -2168.57376929 Force two-norm initial, final = 9.16928 6.45669e-08 Force max component initial, final = 8.76783 4.70955e-08 Final line search alpha, max atom move = 1 4.70955e-08 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98741 | 0.98741 | 0.98741 | 0.0 | 67.71 Neigh | 0.29832 | 0.29832 | 0.29832 | 0.0 | 20.46 Comm | 0.05959 | 0.05959 | 0.05959 | 0.0 | 4.09 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1119 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 354 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477735 -2168.7028 -2168.7028 -164.34966 253.97709 -238.65935 -508.36673 -2168.7028 0 477800 -2168.704 -2168.704 44.25887 21.139284 49.508019 62.129308 -2168.704 0 477900 -2168.7042 -2168.7042 1.6251538 3.4184448 2.4562731 -0.99925659 -2168.7042 0 478000 -2168.7042 -2168.7042 -0.47960005 -0.19365931 -1.0745745 -0.17056633 -2168.7042 0 478100 -2168.7042 -2168.7042 -0.10895239 0.09505145 -0.099816399 -0.32209222 -2168.7042 0 478200 -2168.7042 -2168.7042 0.14528683 -0.053551276 0.17410368 0.3153081 -2168.7042 0 478300 -2168.7042 -2168.7042 0.02761047 -0.0080423385 0.040473154 0.050400594 -2168.7042 0 478400 -2168.7042 -2168.7042 0.15603213 0.2394874 0.18960221 0.039006786 -2168.7042 0 478500 -2168.7042 -2168.7042 0.0022056555 0.005595287 0.0017816362 -0.00075995666 -2168.7042 0 478600 -2168.7042 -2168.7042 0.0016506084 0.0030192128 0.00057213353 0.0013604788 -2168.7042 0 478700 -2168.7042 -2168.7042 0.00014335076 0.0001039181 0.00022871688 9.7417309e-05 -2168.7042 0 478800 -2168.7042 -2168.7042 9.0550178e-06 -3.183498e-06 2.0396805e-05 9.9517464e-06 -2168.7042 0 478888 -2168.7042 -2168.7042 3.3733952e-08 1.1039606e-08 1.4335684e-08 7.5826564e-08 -2168.7042 0 Loop time of 1.55253 on 1 procs for 1153 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 = -2168.70280053 -2168.70415991 -2168.70415991 Force two-norm initial, final = 2.34124 5.04622e-10 Force max component initial, final = 1.90528 2.84191e-10 Final line search alpha, max atom move = 1 2.84191e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 76.48 Neigh | 0.17096 | 0.17096 | 0.17096 | 0.0 | 11.01 Comm | 0.058955 | 0.058955 | 0.058955 | 0.0 | 3.80 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.07 Other | | 0.1339 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 202 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478888 -2168.2578 -2168.2578 586.05598 115.54745 -40.18597 1682.8065 -2168.2578 0 478900 -2168.2685 -2168.2685 -527.1557 -486.95342 -566.72931 -527.78436 -2168.2685 0 479000 -2168.2711 -2168.2711 48.319097 41.150762 42.588831 61.217699 -2168.2711 0 479100 -2168.2713 -2168.2713 9.4408989 13.417035 18.873925 -3.9682636 -2168.2713 0 479200 -2168.2713 -2168.2713 3.3076037 9.731814 0.25059022 -0.059593069 -2168.2713 0 479300 -2168.2713 -2168.2713 2.9602319 3.208388 2.520203 3.1521047 -2168.2713 0 479400 -2168.2713 -2168.2713 0.0010433258 0.0013628326 0.0013872106 0.00037993401 -2168.2713 0 479500 -2168.2713 -2168.2713 -0.00063321453 -0.00075128899 -0.00056949638 -0.00057885821 -2168.2713 0 479600 -2168.2713 -2168.2713 -1.3622306e-07 -4.4861575e-08 -1.646473e-07 -1.9916031e-07 -2168.2713 0 479628 -2168.2713 -2168.2713 -6.6513263e-07 -2.7968503e-07 -8.7327087e-07 -8.4244199e-07 -2168.2713 0 Loop time of 1.17336 on 1 procs for 740 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 = -2168.25783493 -2168.27132246 -2168.27132246 Force two-norm initial, final = 6.44694 4.88079e-09 Force max component initial, final = 6.30666 3.27321e-09 Final line search alpha, max atom move = 1 3.27321e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75599 | 0.75599 | 0.75599 | 0.0 | 64.43 Neigh | 0.28155 | 0.28155 | 0.28155 | 0.0 | 24.00 Comm | 0.04911 | 0.04911 | 0.04911 | 0.0 | 4.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.08587 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 336 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479628 -2167.3078 -2167.3078 1263.6037 -41.141443 159.2092 3672.7433 -2167.3078 0 479700 -2167.3673 -2167.3673 -53.052047 -21.771038 -58.938481 -78.446623 -2167.3673 0 479800 -2167.3692 -2167.3692 -6.7251078 -13.551164 -4.6234328 -2.000727 -2167.3692 0 479900 -2167.3692 -2167.3692 2.905298 7.7812001 -1.5510169 2.4857109 -2167.3692 0 480000 -2167.3692 -2167.3692 -0.44405172 0.47352924 -2.2815575 0.47587314 -2167.3692 0 480100 -2167.3692 -2167.3692 -0.36768729 4.1546449 2.8812778 -8.1389846 -2167.3692 0 480200 -2167.3692 -2167.3692 0.047131669 -0.14659802 0.28553549 0.0024575284 -2167.3692 0 480203 -2167.3692 -2167.3692 0.028141859 0.37328928 0.10799222 -0.39685592 -2167.3692 0 Loop time of 1.01063 on 1 procs for 575 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 = -2167.30775289 -2167.36924751 -2167.36924751 Force two-norm initial, final = 14.0503 0.00215037 Force max component initial, final = 13.7662 0.0014874 Final line search alpha, max atom move = 1 0.0014874 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60811 | 0.60811 | 0.60811 | 0.0 | 60.17 Neigh | 0.28618 | 0.28618 | 0.28618 | 0.0 | 28.32 Comm | 0.044162 | 0.044162 | 0.044162 | 0.0 | 4.37 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.07152 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 338 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480203 -2166.0713 -2166.0713 1708.2181 -237.27624 287.26342 5074.6672 -2166.0713 0 480300 -2166.1803 -2166.1803 -37.471012 -22.582928 -17.446292 -72.383815 -2166.1803 0 480400 -2166.1817 -2166.1817 -26.845524 -16.843298 -49.503203 -14.190071 -2166.1817 0 480500 -2166.1818 -2166.1818 -1.6659447 -4.8907932 -3.0431271 2.9360862 -2166.1818 0 480600 -2166.1818 -2166.1818 5.3172859 13.353405 -4.9156226 7.5140758 -2166.1818 0 480700 -2166.1818 -2166.1818 -2.9249298 -1.3909652 -5.2879078 -2.0959165 -2166.1818 0 480800 -2166.1818 -2166.1818 -0.024361064 -0.028253873 -0.0013946233 -0.043434695 -2166.1818 0 480900 -2166.1818 -2166.1818 -0.0068319776 -0.018074914 0.018488134 -0.020909153 -2166.1818 0 480983 -2166.1818 -2166.1818 0.0011781069 0.0032673568 -0.0056999748 0.0059669386 -2166.1818 0 Loop time of 1.26461 on 1 procs for 780 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 = -2166.07132621 -2166.18175873 -2166.18175873 Force two-norm initial, final = 19.4389 3.59563e-05 Force max component initial, final = 19.0265 2.23701e-05 Final line search alpha, max atom move = 1 2.23701e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79562 | 0.79562 | 0.79562 | 0.0 | 62.91 Neigh | 0.32339 | 0.32339 | 0.32339 | 0.0 | 25.57 Comm | 0.053991 | 0.053991 | 0.053991 | 0.0 | 4.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.09075 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 388 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480983 -2164.754 -2164.754 1911.0166 -309.20973 350.6097 5691.6499 -2164.754 0 481000 -2164.8688 -2164.8688 71.253625 199.55423 -12.703283 26.909923 -2164.8688 0 481100 -2164.8874 -2164.8874 57.602801 152.49231 48.034264 -27.718173 -2164.8874 0 481200 -2164.889 -2164.889 -1.9139128 -4.6620722 -0.75258474 -0.32708145 -2164.889 0 481300 -2164.889 -2164.889 -0.49843637 0.74020098 -2.532694 0.29718387 -2164.889 0 481400 -2164.889 -2164.889 -0.12298363 0.1182799 -1.2349643 0.74773349 -2164.889 0 481500 -2164.889 -2164.889 -0.76526095 0.67149987 -0.97838354 -1.9888992 -2164.889 0 481600 -2164.889 -2164.889 -0.072122146 -0.012042553 -0.19666412 -0.0076597652 -2164.889 0 481700 -2164.889 -2164.889 -0.069168865 -0.099691195 -0.040608687 -0.067206713 -2164.889 0 481800 -2164.889 -2164.889 -1.5741523e-05 -1.4599247e-05 -1.0571633e-05 -2.2053687e-05 -2164.889 0 481876 -2164.889 -2164.889 -3.4141812e-06 8.7363628e-07 -1.1790902e-05 6.7472244e-07 -2164.889 0 Loop time of 1.4376 on 1 procs for 893 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 = -2164.75400719 -2164.88900818 -2164.88900818 Force two-norm initial, final = 21.8171 4.57708e-08 Force max component initial, final = 21.3481 4.42422e-08 Final line search alpha, max atom move = 1 4.42422e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92255 | 0.92255 | 0.92255 | 0.0 | 64.17 Neigh | 0.34593 | 0.34593 | 0.34593 | 0.0 | 24.06 Comm | 0.061212 | 0.061212 | 0.061212 | 0.0 | 4.26 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1069 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 413 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481876 -2163.4904 -2163.4904 1865.0009 -431.73154 350.85919 5675.8751 -2163.4904 0 481900 -2163.606 -2163.606 28.700921 -62.689413 -64.539381 213.33156 -2163.606 0 482000 -2163.622 -2163.622 9.4980005 -6.1449222 -0.11110284 34.750026 -2163.622 0 482100 -2163.6228 -2163.6228 -2.974156 2.7933135 1.1343315 -12.850113 -2163.6228 0 482200 -2163.6228 -2163.6228 -7.0797983 -13.680895 -6.7606896 -0.79781064 -2163.6228 0 482300 -2163.6229 -2163.6229 7.4883003 10.407896 -4.2311595 16.288165 -2163.6229 0 482400 -2163.6229 -2163.6229 0.26167562 0.095543192 0.49491135 0.19457232 -2163.6229 0 482500 -2163.6229 -2163.6229 -0.12027834 -0.090234433 -0.2201174 -0.050483179 -2163.6229 0 482600 -2163.6229 -2163.6229 0.091703095 -0.042779598 0.17578474 0.14210414 -2163.6229 0 482700 -2163.6229 -2163.6229 0.0050819374 0.0024888638 0.017830722 -0.0050737739 -2163.6229 0 482800 -2163.6229 -2163.6229 0.00044728111 0.0015082738 -0.00029120828 0.00012477784 -2163.6229 0 482900 -2163.6229 -2163.6229 0.00024083982 0.00058321953 -0.00030758118 0.0004468811 -2163.6229 0 483000 -2163.6229 -2163.6229 5.456423e-07 -3.336573e-07 1.6216478e-06 3.4893638e-07 -2163.6229 0 483025 -2163.6229 -2163.6229 -1.2615888e-09 -1.8504946e-08 2.1432412e-09 1.2576938e-08 -2163.6229 0 Loop time of 1.82348 on 1 procs for 1149 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 = -2163.49035374 -2163.62285843 -2163.62285843 Force two-norm initial, final = 21.7892 2.53908e-10 Force max component initial, final = 21.2986 6.94788e-11 Final line search alpha, max atom move = 1 6.94788e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1872 | 1.1872 | 1.1872 | 0.0 | 65.11 Neigh | 0.42103 | 0.42103 | 0.42103 | 0.0 | 23.09 Comm | 0.076263 | 0.076263 | 0.076263 | 0.0 | 4.18 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.06 Other | | 0.1377 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 488 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483025 -2162.35 -2162.35 1772.7936 -415.99903 371.63875 5362.7411 -2162.35 0 483100 -2162.4622 -2162.4622 140.08048 74.385519 187.78527 158.07065 -2162.4622 0 483200 -2162.4648 -2162.4648 0.2158079 -26.102781 -4.4214996 31.171704 -2162.4648 0 483300 -2162.465 -2162.465 0.071521826 2.8052237 5.6845379 -8.2751961 -2162.465 0 483400 -2162.465 -2162.465 -0.44092954 -0.29775893 -4.5098262 3.4847965 -2162.465 0 483500 -2162.465 -2162.465 0.06903583 -0.14144175 0.0039265315 0.34462271 -2162.465 0 483600 -2162.465 -2162.465 -0.54910015 -0.63474584 0.23112877 -1.2436834 -2162.465 0 483700 -2162.465 -2162.465 0.044817323 0.47724046 0.075751563 -0.41854005 -2162.465 0 483800 -2162.465 -2162.465 -0.10311428 -0.0954563 0.0066693687 -0.22055591 -2162.465 0 483856 -2162.465 -2162.465 -0.010371807 -0.0047254427 -0.0075650017 -0.018824975 -2162.465 0 Loop time of 1.35473 on 1 procs for 831 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 = -2162.35000486 -2162.46499189 -2162.46499189 Force two-norm initial, final = 20.5902 8.96537e-05 Force max component initial, final = 20.1328 7.06704e-05 Final line search alpha, max atom move = 1 7.06704e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85667 | 0.85667 | 0.85667 | 0.0 | 63.24 Neigh | 0.33982 | 0.33982 | 0.33982 | 0.0 | 25.08 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 4.26 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.09956 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 412 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483856 -2161.3679 -2161.3679 1510.1562 -420.17709 299.31781 4651.328 -2161.3679 0 483900 -2161.4503 -2161.4503 -97.774786 -117.3713 -65.431878 -110.52118 -2161.4503 0 484000 -2161.4561 -2161.4561 6.1229784 18.845459 -7.6336085 7.1570845 -2161.4561 0 484100 -2161.4564 -2161.4564 2.9377037 6.3241049 1.3297339 1.1592723 -2161.4564 0 484200 -2161.4564 -2161.4564 -2.0027987 -2.0722905 0.8198312 -4.7559367 -2161.4564 0 484300 -2161.4564 -2161.4564 -0.44682234 -0.15632688 -0.22475936 -0.95938079 -2161.4564 0 484400 -2161.4564 -2161.4564 -0.24187287 0.53443438 -2.2091818 0.94912885 -2161.4564 0 484500 -2161.4564 -2161.4564 0.073292235 0.19062649 -0.14003312 0.16928333 -2161.4564 0 484600 -2161.4564 -2161.4564 0.037417367 0.082112981 0.012341254 0.017797867 -2161.4564 0 484695 -2161.4564 -2161.4564 0.032437147 0.059464706 0.035111829 0.0027349056 -2161.4564 0 Loop time of 1.3687 on 1 procs for 839 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 = -2161.36794367 -2161.45643127 -2161.45643127 Force two-norm initial, final = 17.881 0.000260269 Force max component initial, final = 17.4698 0.000223444 Final line search alpha, max atom move = 1 0.000223444 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86327 | 0.86327 | 0.86327 | 0.0 | 63.07 Neigh | 0.34603 | 0.34603 | 0.34603 | 0.0 | 25.28 Comm | 0.058321 | 0.058321 | 0.058321 | 0.0 | 4.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1001 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 406 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484695 -2160.5511 -2160.5511 1283.3787 -377.33335 255.09246 3972.377 -2160.5511 0 484700 -2160.583 -2160.583 -4989.4291 -6200.1332 -6224.039 -2544.115 -2160.583 0 484800 -2160.614 -2160.614 -14.008633 29.470518 -39.978885 -31.517533 -2160.614 0 484900 -2160.6146 -2160.6146 33.632345 24.162353 43.657405 33.077276 -2160.6146 0 485000 -2160.6146 -2160.6146 2.9268612 3.1154605 1.9434787 3.7216443 -2160.6146 0 485100 -2160.6146 -2160.6146 -0.76353127 2.0210929 -1.6789422 -2.6327446 -2160.6146 0 485200 -2160.6146 -2160.6146 -0.10316573 -0.051662851 -0.19771388 -0.060120452 -2160.6146 0 485300 -2160.6146 -2160.6146 -0.039148705 -0.24853226 0.12452395 0.0065621948 -2160.6146 0 485400 -2160.6146 -2160.6146 -0.10754627 -0.12494729 -0.11213994 -0.085551593 -2160.6146 0 485500 -2160.6146 -2160.6146 0.1455775 0.20893064 0.21043473 0.017367144 -2160.6146 0 485587 -2160.6146 -2160.6146 -0.0035104271 -0.027419922 0.034868747 -0.017980106 -2160.6146 0 Loop time of 1.37902 on 1 procs for 892 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 = -2160.55109512 -2160.6146358 -2160.6146358 Force two-norm initial, final = 15.271 0.000229581 Force max component initial, final = 14.9256 0.000131054 Final line search alpha, max atom move = 1 0.000131054 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91573 | 0.91573 | 0.91573 | 0.0 | 66.40 Neigh | 0.30102 | 0.30102 | 0.30102 | 0.0 | 21.83 Comm | 0.056697 | 0.056697 | 0.056697 | 0.0 | 4.11 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1045 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 364 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485587 -2159.9027 -2159.9027 1008.9891 -307.56292 198.05722 3136.473 -2159.9027 0 485600 -2159.9352 -2159.9352 -115.90588 -97.000335 -98.370912 -152.3464 -2159.9352 0 485700 -2159.9433 -2159.9433 -23.812546 -3.8050399 12.829157 -80.461754 -2159.9433 0 485800 -2159.9434 -2159.9434 3.0427505 1.5869359 6.2642869 1.2770287 -2159.9434 0 485900 -2159.9434 -2159.9434 -1.2848778 0.50863885 -2.2745332 -2.0887391 -2159.9434 0 486000 -2159.9434 -2159.9434 -0.092398619 -0.071313342 0.0097003393 -0.21558285 -2159.9434 0 486100 -2159.9434 -2159.9434 0.20621829 0.15968758 0.25802432 0.20094297 -2159.9434 0 486200 -2159.9434 -2159.9434 0.20459967 0.28914684 0.59556353 -0.27091136 -2159.9434 0 486300 -2159.9434 -2159.9434 0.0029295297 -0.0016410044 0.0028172625 0.007612331 -2159.9434 0 Loop time of 1.16256 on 1 procs for 713 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 = -2159.90272301 -2159.94343279 -2159.94343279 Force two-norm initial, final = 12.0653 7.50293e-05 Force max component initial, final = 11.7889 2.86119e-05 Final line search alpha, max atom move = 1 2.86119e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72665 | 0.72665 | 0.72665 | 0.0 | 62.50 Neigh | 0.30257 | 0.30257 | 0.30257 | 0.0 | 26.03 Comm | 0.049533 | 0.049533 | 0.049533 | 0.0 | 4.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.08301 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 364 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486300 -2159.4195 -2159.4195 731.48263 -273.21506 136.50514 2331.1578 -2159.4195 0 486400 -2159.442 -2159.442 -18.41 -32.615765 -41.883923 19.269689 -2159.442 0 486500 -2159.4423 -2159.4423 -2.2850066 0.69135727 -3.8638643 -3.6825127 -2159.4423 0 486600 -2159.4423 -2159.4423 -0.091833661 -0.020566638 -0.66783855 0.41290421 -2159.4423 0 486700 -2159.4423 -2159.4423 -0.13719777 -1.0642414 0.47596303 0.17668505 -2159.4423 0 486800 -2159.4423 -2159.4423 0.0036589473 -0.034145752 0.065236808 -0.020114214 -2159.4423 0 486900 -2159.4423 -2159.4423 -0.013329162 -0.025326318 -0.062680037 0.048018869 -2159.4423 0 487000 -2159.4423 -2159.4423 0.018069336 0.012829499 0.011025606 0.030352903 -2159.4423 0 487100 -2159.4423 -2159.4423 8.7652664e-05 0.00019954819 0.00012219148 -5.8781676e-05 -2159.4423 0 487200 -2159.4423 -2159.4423 8.1145354e-07 -3.5148189e-06 1.2297113e-05 -6.3479338e-06 -2159.4423 0 487300 -2159.4423 -2159.4423 -5.6390525e-08 9.6199363e-08 -1.7255166e-07 -9.2819281e-08 -2159.4423 0 487319 -2159.4423 -2159.4423 2.1626929e-08 2.2778584e-07 -5.6626454e-08 -1.062786e-07 -2159.4423 0 Loop time of 1.4654 on 1 procs for 1019 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 = -2159.41950986 -2159.44233635 -2159.44233635 Force two-norm initial, final = 8.98369 9.83122e-10 Force max component initial, final = 8.76443 8.56604e-10 Final line search alpha, max atom move = 1 8.56604e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 71.10 Neigh | 0.24557 | 0.24557 | 0.24557 | 0.0 | 16.76 Comm | 0.05824 | 0.05824 | 0.05824 | 0.0 | 3.97 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.1185 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 292 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487319 -2159.0985 -2159.0985 492.69842 -176.88131 98.592013 1556.3846 -2159.0985 0 487400 -2159.1086 -2159.1086 -1.4262271 -17.608861 -13.157274 26.487453 -2159.1086 0 487500 -2159.1088 -2159.1088 -3.7086062 0.16498863 -13.801537 2.5107294 -2159.1088 0 487600 -2159.1088 -2159.1088 -2.8001453 -1.0980619 -3.7060662 -3.5963079 -2159.1088 0 487700 -2159.1088 -2159.1088 -0.9936437 -2.8866541 0.2057542 -0.30003118 -2159.1088 0 487800 -2159.1088 -2159.1088 0.05501544 0.082347032 0.094470716 -0.011771429 -2159.1088 0 487900 -2159.1088 -2159.1088 -0.096761811 -0.22433209 -0.12676579 0.060812446 -2159.1088 0 487968 -2159.1088 -2159.1088 0.010405799 0.019793258 0.03167729 -0.020253149 -2159.1088 0 Loop time of 1.02242 on 1 procs for 649 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 = -2159.09852053 -2159.10881503 -2159.10881503 Force two-norm initial, final = 5.99629 0.000166575 Force max component initial, final = 5.85274 0.000119137 Final line search alpha, max atom move = 1 0.000119137 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65982 | 0.65982 | 0.65982 | 0.0 | 64.53 Neigh | 0.24267 | 0.24267 | 0.24267 | 0.0 | 23.74 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 4.24 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.0759 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 290 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487968 -2158.9377 -2158.9377 256.2915 -64.893599 48.889517 784.87857 -2158.9377 0 488000 -2158.9401 -2158.9401 5.2237523 -1.1196055 11.729365 5.0614975 -2158.9401 0 488100 -2158.9404 -2158.9404 -0.14309633 2.6902395 -1.1914955 -1.928033 -2158.9404 0 488200 -2158.9404 -2158.9404 0.57632732 -0.47768129 0.5426773 1.6639859 -2158.9404 0 488300 -2158.9404 -2158.9404 0.24988876 0.69366173 -0.31580111 0.37180568 -2158.9404 0 488400 -2158.9404 -2158.9404 0.028307059 0.14125202 0.21767247 -0.27400331 -2158.9404 0 488500 -2158.9404 -2158.9404 0.0051973946 0.0084630496 0.012178517 -0.0050493829 -2158.9404 0 488600 -2158.9404 -2158.9404 -0.00057638659 0.00017873962 -0.00096569014 -0.00094220926 -2158.9404 0 488699 -2158.9404 -2158.9404 -4.1233318e-05 -5.9976773e-05 -2.3378948e-05 -4.0344232e-05 -2158.9404 0 Loop time of 1.08895 on 1 procs for 731 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 = -2158.93774566 -2158.94039015 -2158.94039015 Force two-norm initial, final = 3.01499 4.14655e-07 Force max component initial, final = 2.95195 2.25592e-07 Final line search alpha, max atom move = 1 2.25592e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75925 | 0.75925 | 0.75925 | 0.0 | 69.72 Neigh | 0.1964 | 0.1964 | 0.1964 | 0.0 | 18.04 Comm | 0.044323 | 0.044323 | 0.044323 | 0.0 | 4.07 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.07 Other | | 0.08808 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 222 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488699 -2158.9349 -2158.9349 4.0222973 -8.7111459 7.6742498 13.103788 -2158.9349 0 488700 -2158.9349 -2158.9349 -4.0489277 -4.708466 -2.4008722 -5.0374449 -2158.9349 0 488800 -2158.9349 -2158.9349 -0.031906274 -0.0054277577 0.17927788 -0.26956894 -2158.9349 0 488900 -2158.9349 -2158.9349 -0.05883758 -0.037569719 -0.055162479 -0.083780543 -2158.9349 0 489000 -2158.9349 -2158.9349 -0.0049462701 0.038305964 0.051416642 -0.10456142 -2158.9349 0 489100 -2158.9349 -2158.9349 -0.0024741922 -0.052378288 0.00072076238 0.044234948 -2158.9349 0 489200 -2158.9349 -2158.9349 -6.0896284e-05 -0.00097721737 0.0013212996 -0.00052677104 -2158.9349 0 489221 -2158.9349 -2158.9349 0.00012397917 0.00039733983 0.00035288883 -0.00037829116 -2158.9349 0 Loop time of 0.636249 on 1 procs for 522 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 = -2158.93491279 -2158.93491548 -2158.93491548 Force two-norm initial, final = 0.0684933 2.46062e-06 Force max component initial, final = 0.0492873 1.49452e-06 Final line search alpha, max atom move = 1 1.49452e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53171 | 0.53171 | 0.53171 | 0.0 | 83.57 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 3.37 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 3.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.07 Other | | 0.05982 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489221 -2159.0913 -2159.0913 -214.6093 96.858258 -42.667988 -698.01817 -2159.0913 0 489300 -2159.0933 -2159.0933 -30.034439 -12.905868 -40.61502 -36.58243 -2159.0933 0 489400 -2159.0934 -2159.0934 -2.2628984 -1.131543 -1.0399336 -4.6172185 -2159.0934 0 489500 -2159.0935 -2159.0935 0.49576758 3.2455351 -2.0888351 0.3306028 -2159.0935 0 489600 -2159.0935 -2159.0935 0.35242587 -0.48220415 3.7669529 -2.2274711 -2159.0935 0 489700 -2159.0935 -2159.0935 -0.064793904 -0.076455238 -0.16740458 0.049478104 -2159.0935 0 489800 -2159.0935 -2159.0935 -0.019642639 -0.10763565 -0.071011616 0.11971935 -2159.0935 0 489900 -2159.0935 -2159.0935 0.069777459 0.16888376 0.044136052 -0.0036874354 -2159.0935 0 489906 -2159.0935 -2159.0935 0.0072695361 -0.017892957 -0.04167479 0.081376355 -2159.0935 0 Loop time of 1.05604 on 1 procs for 685 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 = -2159.09125961 -2159.09345228 -2159.09345228 Force two-norm initial, final = 2.69789 0.000393368 Force max component initial, final = 2.62546 0.000306082 Final line search alpha, max atom move = 1 0.000306082 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70257 | 0.70257 | 0.70257 | 0.0 | 66.53 Neigh | 0.22744 | 0.22744 | 0.22744 | 0.0 | 21.54 Comm | 0.044067 | 0.044067 | 0.044067 | 0.0 | 4.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.0812 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 274 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489906 -2159.4067 -2159.4067 -445.73695 163.13542 -85.973609 -1414.3727 -2159.4067 0 490000 -2159.4157 -2159.4157 15.665143 61.806446 49.333098 -64.144114 -2159.4157 0 490100 -2159.4158 -2159.4158 -1.3906261 -0.24646882 -1.2581954 -2.6672141 -2159.4158 0 490200 -2159.4158 -2159.4158 0.026777639 2.7748803 -0.90681425 -1.7877331 -2159.4158 0 490300 -2159.4158 -2159.4158 -0.057318132 -0.072840793 -0.031549692 -0.067563912 -2159.4158 0 490400 -2159.4158 -2159.4158 0.036692937 -0.0059065419 0.0591321 0.056853253 -2159.4158 0 490448 -2159.4158 -2159.4158 0.015378299 -0.014379629 0.0042127269 0.056301801 -2159.4158 0 Loop time of 0.888014 on 1 procs for 542 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 = -2159.40669904 -2159.41581634 -2159.41581634 Force two-norm initial, final = 5.45013 0.000290832 Force max component initial, final = 5.31954 0.000211755 Final line search alpha, max atom move = 1 0.000211755 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55178 | 0.55178 | 0.55178 | 0.0 | 62.14 Neigh | 0.23297 | 0.23297 | 0.23297 | 0.0 | 26.24 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 4.36 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.06394 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 284 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490448 -2159.884 -2159.884 -667.3451 225.26526 -122.98558 -2104.315 -2159.884 0 490500 -2159.9036 -2159.9036 30.428455 19.982908 54.790598 16.511859 -2159.9036 0 490600 -2159.9045 -2159.9045 -5.9924481 2.9926583 -17.483134 -3.486869 -2159.9045 0 490700 -2159.9046 -2159.9046 -2.1373754 2.6314925 -6.0347945 -3.0088242 -2159.9046 0 490800 -2159.9046 -2159.9046 -0.070474413 0.15411146 -0.56755684 0.20202215 -2159.9046 0 490900 -2159.9046 -2159.9046 -0.063331276 -0.14011386 -0.10125176 0.051371794 -2159.9046 0 491000 -2159.9046 -2159.9046 0.24557536 0.46716359 0.061279188 0.20828331 -2159.9046 0 491054 -2159.9046 -2159.9046 -0.012987841 -0.028391143 0.032899686 -0.043472065 -2159.9046 0 Loop time of 1.01638 on 1 procs for 606 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 = -2159.8839598 -2159.90456095 -2159.90456095 Force two-norm initial, final = 8.10043 0.000357874 Force max component initial, final = 7.91338 0.000163479 Final line search alpha, max atom move = 1 0.000163479 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62336 | 0.62336 | 0.62336 | 0.0 | 61.33 Neigh | 0.27801 | 0.27801 | 0.27801 | 0.0 | 27.35 Comm | 0.043082 | 0.043082 | 0.043082 | 0.0 | 4.24 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.07125 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 338 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491054 -2160.5267 -2160.5267 -907.10866 257.98679 -188.16165 -2791.1511 -2160.5267 0 491100 -2160.5616 -2160.5616 189.82203 141.68895 252.80019 174.97694 -2160.5616 0 491200 -2160.5634 -2160.5634 0.15490931 16.431406 -3.7847297 -12.181948 -2160.5634 0 491300 -2160.5634 -2160.5634 -0.79545907 -0.56346515 -0.7152665 -1.1076456 -2160.5634 0 491400 -2160.5634 -2160.5634 0.47401046 -0.20995027 -0.043739397 1.6757211 -2160.5634 0 491500 -2160.5634 -2160.5634 -0.62553685 -0.71980918 -0.80206324 -0.35473812 -2160.5634 0 491600 -2160.5634 -2160.5634 0.039341522 -0.10830112 -0.01664408 0.24296976 -2160.5634 0 491700 -2160.5634 -2160.5634 -0.065620237 -0.053816332 -0.058456889 -0.08458749 -2160.5634 0 491800 -2160.5634 -2160.5634 0.021478973 0.072929702 -0.017327496 0.0088347129 -2160.5634 0 491900 -2160.5634 -2160.5634 0.048645525 0.037994757 0.028152435 0.079789383 -2160.5634 0 492000 -2160.5634 -2160.5634 -0.0052570033 0.065930993 0.039450857 -0.12115286 -2160.5634 0 492100 -2160.5634 -2160.5634 -0.0042767133 -0.023254284 0.017308233 -0.0068840897 -2160.5634 0 492200 -2160.5634 -2160.5634 -0.00011787887 0.00013156369 -0.00062086203 0.00013566172 -2160.5634 0 492300 -2160.5634 -2160.5634 -0.0019811943 -0.0020222868 -0.0015595287 -0.0023617674 -2160.5634 0 492374 -2160.5634 -2160.5634 -2.1961115e-06 -1.0916108e-05 -4.7099986e-06 9.0377722e-06 -2160.5634 0 Loop time of 1.87754 on 1 procs for 1320 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 = -2160.52674423 -2160.56341672 -2160.56341672 Force two-norm initial, final = 10.7326 1.55909e-07 Force max component initial, final = 10.4941 4.10295e-08 Final line search alpha, max atom move = 1 4.10295e-08 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 71.61 Neigh | 0.30567 | 0.30567 | 0.30567 | 0.0 | 16.28 Comm | 0.074538 | 0.074538 | 0.074538 | 0.0 | 3.97 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.06 Other | | 0.1513 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 366 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492374 -2161.337 -2161.337 -1105.8325 304.21644 -217.36328 -3404.3505 -2161.337 0 492400 -2161.3881 -2161.3881 86.474171 93.073297 100.7189 65.630319 -2161.3881 0 492500 -2161.3925 -2161.3925 -5.2857977 32.256068 -32.38951 -15.723951 -2161.3925 0 492600 -2161.3933 -2161.3933 -5.1605785 -1.8766877 -10.701861 -2.9031868 -2161.3933 0 492700 -2161.3933 -2161.3933 3.8008714 3.2167899 5.1891433 2.996681 -2161.3933 0 492800 -2161.3933 -2161.3933 1.1961733 -0.49663022 -0.069793565 4.1549438 -2161.3933 0 492900 -2161.3933 -2161.3933 -0.19031632 -0.079156926 -0.2700536 -0.22173843 -2161.3933 0 493000 -2161.3933 -2161.3933 0.00066854663 0.0024361953 0.0022848252 -0.0027153806 -2161.3933 0 493019 -2161.3933 -2161.3933 -0.01033139 -0.0087635285 -0.01145055 -0.010780093 -2161.3933 0 Loop time of 1.12663 on 1 procs for 645 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 = -2161.33696938 -2161.39332473 -2161.39332473 Force two-norm initial, final = 13.0855 7.27903e-05 Force max component initial, final = 12.796 4.30263e-05 Final line search alpha, max atom move = 1 4.30263e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67051 | 0.67051 | 0.67051 | 0.0 | 59.51 Neigh | 0.32709 | 0.32709 | 0.32709 | 0.0 | 29.03 Comm | 0.049209 | 0.049209 | 0.049209 | 0.0 | 4.37 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.0791 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 370 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493019 -2162.3123 -2162.3123 -1290.0445 346.6225 -248.06396 -3968.6922 -2162.3123 0 493100 -2162.3887 -2162.3887 -21.880862 -53.953168 -36.852722 25.163305 -2162.3887 0 493200 -2162.3904 -2162.3904 7.5762906 -9.5217836 -0.87448265 33.125138 -2162.3904 0 493300 -2162.3904 -2162.3904 -0.37054957 0.81947939 -1.6521307 -0.27899739 -2162.3904 0 493400 -2162.3904 -2162.3904 1.2431681 -0.28717864 1.4704342 2.5462488 -2162.3904 0 493500 -2162.3904 -2162.3904 0.039680437 -1.9529904 1.1213592 0.95067249 -2162.3904 0 493600 -2162.3904 -2162.3904 -0.20332262 2.5999314 -1.39849 -1.8114093 -2162.3904 0 493700 -2162.3904 -2162.3904 0.003186328 0.015340894 -0.0014016018 -0.0043803085 -2162.3904 0 493800 -2162.3904 -2162.3904 -0.001118561 -0.00024556625 0.00027540597 -0.0033855226 -2162.3904 0 493805 -2162.3904 -2162.3904 0.0014322406 0.00020934849 0.0034406813 0.0006466922 -2162.3904 0 Loop time of 1.28845 on 1 procs for 786 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 = -2162.31225755 -2162.39040155 -2162.39040155 Force two-norm initial, final = 15.2506 1.43191e-05 Force max component initial, final = 14.9121 1.29237e-05 Final line search alpha, max atom move = 1 1.29237e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80164 | 0.80164 | 0.80164 | 0.0 | 62.22 Neigh | 0.3383 | 0.3383 | 0.3383 | 0.0 | 26.26 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 4.33 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.0919 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 403 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493805 -2163.4369 -2163.4369 -1458.5968 349.5345 -288.90068 -4436.4243 -2163.4369 0 493900 -2163.535 -2163.535 -388.71352 -370.20885 -538.91065 -257.02107 -2163.535 0 494000 -2163.537 -2163.537 56.485069 157.95967 6.3597747 5.1357615 -2163.537 0 494100 -2163.537 -2163.537 -0.68426986 -1.1126029 -0.35261224 -0.58759449 -2163.537 0 494200 -2163.537 -2163.537 -2.9584414 -1.6868757 -4.0414653 -3.1469833 -2163.537 0 494300 -2163.537 -2163.537 -0.12885368 -0.94532325 0.25750589 0.30125633 -2163.537 0 494400 -2163.537 -2163.537 -0.0021706749 0.026398247 0.0145458 -0.047456072 -2163.537 0 494500 -2163.537 -2163.537 0.021839883 0.010384359 0.0040280106 0.051107279 -2163.537 0 494522 -2163.537 -2163.537 -0.012039063 -0.018047096 -0.010182505 -0.0078875885 -2163.537 0 Loop time of 1.27006 on 1 procs for 717 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 = -2163.4369112 -2163.53704593 -2163.53704593 Force two-norm initial, final = 17.0383 0.000137127 Force max component initial, final = 16.6631 6.77489e-05 Final line search alpha, max atom move = 1 6.77489e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76372 | 0.76372 | 0.76372 | 0.0 | 60.13 Neigh | 0.3587 | 0.3587 | 0.3587 | 0.0 | 28.24 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 4.38 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.05 Other | | 0.09123 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 422 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494522 -2164.6792 -2164.6792 -1562.9045 329.8086 -295.45503 -4723.067 -2164.6792 0 494600 -2164.7914 -2164.7914 -29.121009 -5.4579113 -61.90888 -19.996234 -2164.7914 0 494700 -2164.7952 -2164.7952 3.1998688 19.469018 -28.162633 18.293221 -2164.7952 0 494800 -2164.7954 -2164.7954 2.4630995 -10.246866 14.300978 3.335187 -2164.7954 0 494900 -2164.7954 -2164.7954 5.5641191 1.9948617 8.9560251 5.7414706 -2164.7954 0 495000 -2164.7954 -2164.7954 -0.11994299 -0.16239839 -0.02121564 -0.17621493 -2164.7954 0 495100 -2164.7954 -2164.7954 -0.25011888 -0.28855455 -0.18093359 -0.28086852 -2164.7954 0 495200 -2164.7954 -2164.7954 -0.28200555 -0.15677061 -0.2248446 -0.46440144 -2164.7954 0 495300 -2164.7954 -2164.7954 -0.64337213 -1.3412559 -0.72159866 0.13273812 -2164.7954 0 495400 -2164.7954 -2164.7954 0.01180819 0.070786364 0.032644321 -0.068006114 -2164.7954 0 495500 -2164.7954 -2164.7954 -0.00093902782 0.0022288549 -0.010502861 0.005456923 -2164.7954 0 495600 -2164.7954 -2164.7954 0.0027363877 0.0091024397 -0.0014725655 0.00057928901 -2164.7954 0 495700 -2164.7954 -2164.7954 -6.3046346e-05 -0.0011363591 0.00049786471 0.00044935539 -2164.7954 0 495800 -2164.7954 -2164.7954 -2.3575227e-05 -4.3720571e-05 -2.1630372e-06 -2.4842074e-05 -2164.7954 0 495900 -2164.7954 -2164.7954 -4.0044543e-07 1.7730315e-07 5.3473937e-07 -1.9133788e-06 -2164.7954 0 495971 -2164.7954 -2164.7954 1.8262065e-09 1.8177083e-08 8.4984744e-08 -9.7683207e-08 -2164.7954 0 Loop time of 3.92541 on 1 procs for 1449 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 = -2164.67918881 -2164.79540834 -2164.79540834 Force two-norm initial, final = 18.1256 1.40329e-09 Force max component initial, final = 17.7319 3.66751e-10 Final line search alpha, max atom move = 1 3.66751e-10 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9812 | 2.9812 | 2.9812 | 0.0 | 75.95 Neigh | 0.44721 | 0.44721 | 0.44721 | 0.0 | 11.39 Comm | 0.16067 | 0.16067 | 0.16067 | 0.0 | 4.09 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.04 Other | | 0.3344 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 397 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495971 -2165.9692 -2165.9692 -1572.6785 286.26798 -270.43158 -4733.8719 -2165.9692 0 496000 -2166.0749 -2166.0749 -784.04186 -1040.009 -500.18936 -811.92724 -2166.0749 0 496100 -2166.0878 -2166.0878 6.2079294 0.77736825 4.3693897 13.47703 -2166.0878 0 496200 -2166.088 -2166.088 15.592112 18.344711 20.411945 8.0196786 -2166.088 0 496300 -2166.088 -2166.088 -2.5839178 -5.1644106 -1.6669007 -0.92044224 -2166.088 0 496400 -2166.088 -2166.088 1.7816604 -2.6485108 5.0689882 2.9245038 -2166.088 0 496500 -2166.088 -2166.088 0.023587115 0.031843998 -0.050784826 0.089702173 -2166.088 0 496600 -2166.088 -2166.088 0.31163746 0.02206504 0.73426527 0.17858208 -2166.088 0 496610 -2166.088 -2166.088 0.10082484 0.30414708 -0.12948293 0.12781037 -2166.088 0 Loop time of 1.83716 on 1 procs for 639 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 = -2165.9692051 -2166.08804871 -2166.08804871 Force two-norm initial, final = 18.1518 0.00135069 Force max component initial, final = 17.7643 0.00114068 Final line search alpha, max atom move = 1 0.00114068 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 64.54 Neigh | 0.43668 | 0.43668 | 0.43668 | 0.0 | 23.77 Comm | 0.080271 | 0.080271 | 0.080271 | 0.0 | 4.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.04 Other | | 0.1335 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 372 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496610 -2167.1867 -2167.1867 -1462.7912 187.79218 -227.99791 -4348.1678 -2167.1867 0 496700 -2167.2858 -2167.2858 70.347098 -76.073377 160.84363 126.27104 -2167.2858 0 496800 -2167.2873 -2167.2873 8.9604932 7.2218872 -6.5788053 26.238398 -2167.2873 0 496900 -2167.2874 -2167.2874 -8.7870932 -4.1046235 -19.647434 -2.6092222 -2167.2874 0 497000 -2167.2874 -2167.2874 1.7246403 3.2952908 1.3047265 0.57390361 -2167.2874 0 497100 -2167.2874 -2167.2874 0.74872148 0.93071427 0.39704545 0.91840471 -2167.2874 0 497200 -2167.2874 -2167.2874 0.61968939 0.11942134 4.3021673 -2.5625205 -2167.2874 0 497255 -2167.2874 -2167.2874 0.1186118 -0.08381478 0.33525949 0.1043907 -2167.2874 0 Loop time of 2.94581 on 1 procs for 645 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.18669225 -2167.28740766 -2167.28740766 Force two-norm initial, final = 16.6526 0.00162405 Force max component initial, final = 16.3096 0.0012571 Final line search alpha, max atom move = 1 0.0012571 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6797 | 1.6797 | 1.6797 | 0.0 | 57.02 Neigh | 0.94665 | 0.94665 | 0.94665 | 0.0 | 32.14 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 3.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.03 Other | | 0.2027 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 502 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497255 -2168.1548 -2168.1548 -1156.5155 44.02047 -144.42143 -3369.1454 -2168.1548 0 497300 -2168.2116 -2168.2116 0.99763061 -39.708554 48.808341 -6.1068951 -2168.2116 0 497400 -2168.2146 -2168.2146 -7.3097284 -4.3095303 -10.052481 -7.5671741 -2168.2146 0 497500 -2168.2148 -2168.2148 -8.7121459 -7.7957867 -19.994139 1.6534883 -2168.2148 0 497600 -2168.2148 -2168.2148 -2.852496 -3.2125419 -5.1701163 -0.17482986 -2168.2148 0 497700 -2168.2148 -2168.2148 0.54128951 0.93183536 0.45431365 0.23771954 -2168.2148 0 497800 -2168.2148 -2168.2148 -0.095443531 -0.14623311 0.31491521 -0.45501269 -2168.2148 0 497900 -2168.2148 -2168.2148 -0.088042915 -0.1830294 0.15090556 -0.2320049 -2168.2148 0 498000 -2168.2148 -2168.2148 -0.030133305 -0.14149018 0.014608179 0.036482089 -2168.2148 0 498100 -2168.2148 -2168.2148 -0.080615837 -0.028459284 -0.033349912 -0.18003831 -2168.2148 0 498182 -2168.2148 -2168.2148 0.026775657 -0.012207153 0.059813064 0.032721061 -2168.2148 0 Loop time of 2.24692 on 1 procs for 927 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 = -2168.15480549 -2168.2147822 -2168.2147822 Force two-norm initial, final = 12.8871 0.000274293 Force max component initial, final = 12.6323 0.000224205 Final line search alpha, max atom move = 1 0.000224205 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3019 | 1.3019 | 1.3019 | 0.0 | 57.94 Neigh | 0.645 | 0.645 | 0.645 | 0.0 | 28.71 Comm | 0.097174 | 0.097174 | 0.097174 | 0.0 | 4.32 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.05 Other | | 0.2015 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 336 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498182 -2168.6688 -2168.6688 -592.75369 -79.482315 29.303626 -1728.0824 -2168.6688 0 498200 -2168.682 -2168.682 23.452966 21.117693 21.108937 28.13227 -2168.682 0 498300 -2168.6839 -2168.6839 -12.978118 11.831213 -50.072485 -0.69308084 -2168.6839 0 498400 -2168.6842 -2168.6842 -15.996391 -14.3317 -3.1318758 -30.525598 -2168.6842 0 498500 -2168.6842 -2168.6842 -1.5094581 -0.27440716 -2.4505757 -1.8033913 -2168.6842 0 498600 -2168.6842 -2168.6842 0.47461782 0.70480096 -0.25527773 0.97433023 -2168.6842 0 498700 -2168.6842 -2168.6842 -1.5058786 -0.53850835 -1.7921879 -2.1869395 -2168.6842 0 498800 -2168.6842 -2168.6842 -0.080242622 0.42170981 -0.40866177 -0.25377591 -2168.6842 0 498900 -2168.6842 -2168.6842 0.037049524 0.15010172 0.10965276 -0.14860592 -2168.6842 0 499000 -2168.6842 -2168.6842 0.025218266 0.037241144 0.065657343 -0.027243688 -2168.6842 0 499100 -2168.6842 -2168.6842 0.038850443 0.093225089 0.022306002 0.0010202393 -2168.6842 0 499161 -2168.6842 -2168.6842 0.019475833 0.011008574 0.016098762 0.031320163 -2168.6842 0 Loop time of 3.42077 on 1 procs for 979 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 = -2168.6687799 -2168.68421673 -2168.68421673 Force two-norm initial, final = 6.6124 0.000188242 Force max component initial, final = 6.47735 0.000117402 Final line search alpha, max atom move = 1 0.000117402 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1886 | 2.1886 | 2.1886 | 0.0 | 63.98 Neigh | 0.82369 | 0.82369 | 0.82369 | 0.0 | 24.08 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 3.14 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.03 Other | | 0.2995 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 444 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499161 -2168.5925 -2168.5925 112.19323 -247.24694 226.81879 357.00784 -2168.5925 0 499200 -2168.5931 -2168.5931 -73.365559 -63.585226 -76.299904 -80.211547 -2168.5931 0 499300 -2168.5932 -2168.5932 -0.91048801 9.7218731 -2.8052376 -9.6480996 -2168.5932 0 499400 -2168.5932 -2168.5932 0.55777895 0.20944064 1.1576446 0.30625161 -2168.5932 0 499500 -2168.5932 -2168.5932 -1.232537 -2.832254 0.95912644 -1.8244835 -2168.5932 0 499600 -2168.5932 -2168.5932 0.0082145752 0.31368109 0.044936077 -0.33397344 -2168.5932 0 499700 -2168.5932 -2168.5932 -0.10830411 -0.076628332 -0.094887205 -0.15339679 -2168.5932 0 499800 -2168.5932 -2168.5932 0.0050325923 -0.0056719056 -0.034883375 0.055653057 -2168.5932 0 499825 -2168.5932 -2168.5932 0.023759205 0.014495388 -0.11287075 0.16965297 -2168.5932 0 Loop time of 2.07332 on 1 procs for 664 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.59253519 -2168.59320237 -2168.59320237 Force two-norm initial, final = 1.85514 0.000856022 Force max component initial, final = 1.33797 0.000635808 Final line search alpha, max atom move = 1 0.000635808 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 71.27 Neigh | 0.3289 | 0.3289 | 0.3289 | 0.0 | 15.86 Comm | 0.069042 | 0.069042 | 0.069042 | 0.0 | 3.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.1969 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499825 -2167.9587 -2167.9587 793.99359 -433.61508 415.65204 2399.9438 -2167.9587 0 499900 -2167.9856 -2167.9856 -0.2848245 -16.566998 -6.9356812 22.648206 -2167.9856 0 500000 -2167.9861 -2167.9861 41.31031 105.02325 13.16373 5.7439484 -2167.9861 0 500100 -2167.9862 -2167.9862 5.0621198 0.8488962 8.1662336 6.1712296 -2167.9862 0 500200 -2167.9862 -2167.9862 1.276298 2.9756613 0.77017434 0.083058358 -2167.9862 0 500300 -2167.9862 -2167.9862 0.050940756 0.051555608 -0.047743155 0.14900982 -2167.9862 0 500400 -2167.9862 -2167.9862 0.032280898 -0.17852323 -0.032545052 0.30791097 -2167.9862 0 500500 -2167.9862 -2167.9862 0.00010129129 0.0023581927 -0.00079215365 -0.0012621652 -2167.9862 0 500594 -2167.9862 -2167.9862 7.4071882e-05 0.00033914562 -0.00031196867 0.0001950387 -2167.9862 0 Loop time of 2.22202 on 1 procs for 769 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 = -2167.95868662 -2167.98618528 -2167.98618528 Force two-norm initial, final = 9.44707 3.01154e-06 Force max component initial, final = 8.9946 1.27146e-06 Final line search alpha, max atom move = 1 1.27146e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 63.47 Neigh | 0.53402 | 0.53402 | 0.53402 | 0.0 | 24.03 Comm | 0.096086 | 0.096086 | 0.096086 | 0.0 | 4.32 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.04 Other | | 0.1806 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 310 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500594 -2166.9538 -2166.9538 1378.874 -464.4577 562.44715 4038.6326 -2166.9538 0 500600 -2167.0018 -2167.0018 -770.74442 -1688.8459 -1140.5192 517.13181 -2167.0018 0 500700 -2167.0252 -2167.0252 -165.21916 -208.65907 -105.37415 -181.62427 -2167.0252 0 500800 -2167.0254 -2167.0254 -3.0091866 -23.724478 29.736191 -15.039272 -2167.0254 0 500900 -2167.0254 -2167.0254 -5.2050908 -9.0475766 -0.23060858 -6.3370872 -2167.0254 0 501000 -2167.0254 -2167.0254 0.15537406 -0.14781581 0.43900036 0.17493764 -2167.0254 0 501100 -2167.0254 -2167.0254 0.42923775 0.47915835 0.47441725 0.33413765 -2167.0254 0 501200 -2167.0254 -2167.0254 0.46676831 0.30963188 0.21929532 0.87137774 -2167.0254 0 501300 -2167.0254 -2167.0254 -0.82644946 -0.69955567 -0.68493539 -1.0948573 -2167.0254 0 501400 -2167.0254 -2167.0254 -0.0094516463 -0.037335934 -0.017011456 0.02599245 -2167.0254 0 501500 -2167.0254 -2167.0254 -0.00065995266 0.017199821 -0.016029589 -0.0031500894 -2167.0254 0 501600 -2167.0254 -2167.0254 -0.030593662 -0.040285883 0.0089675575 -0.060462662 -2167.0254 0 501700 -2167.0254 -2167.0254 0.0006656069 -0.0061686529 0.020160737 -0.011995264 -2167.0254 0 501800 -2167.0254 -2167.0254 1.0386614e-05 0.0013283722 0.0045270784 -0.0058242908 -2167.0254 0 501900 -2167.0254 -2167.0254 -5.93949e-05 0.0013603093 -0.00038604449 -0.0011524495 -2167.0254 0 501986 -2167.0254 -2167.0254 0.00010207082 9.7435248e-05 0.00013292281 7.5854415e-05 -2167.0254 0 Loop time of 2.65594 on 1 procs for 1392 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 = -2166.9537708 -2167.02544077 -2167.02544077 Force two-norm initial, final = 15.6672 9.27307e-07 Force max component initial, final = 15.1389 4.98381e-07 Final line search alpha, max atom move = 1 4.98381e-07 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0257 | 2.0257 | 2.0257 | 0.0 | 76.27 Neigh | 0.32471 | 0.32471 | 0.32471 | 0.0 | 12.23 Comm | 0.087008 | 0.087008 | 0.087008 | 0.0 | 3.28 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.06 Other | | 0.2166 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 328 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501986 -2165.7968 -2165.7968 1628.2031 -544.11957 593.52432 4835.2044 -2165.7968 0 502000 -2165.8776 -2165.8776 104.9308 100.35124 101.43891 113.00224 -2165.8776 0 502100 -2165.8961 -2165.8961 -15.078671 -10.832121 2.8258055 -37.229698 -2165.8961 0 502200 -2165.8972 -2165.8972 2.2385291 5.6544151 6.1560588 -5.0948865 -2165.8972 0 502300 -2165.8972 -2165.8972 -2.6655393 -0.02442576 -9.5106398 1.5384477 -2165.8972 0 502400 -2165.8972 -2165.8972 0.92954749 3.5573376 0.90090716 -1.6696023 -2165.8972 0 502500 -2165.8972 -2165.8972 -0.078402793 -0.12400095 0.11801323 -0.22922066 -2165.8972 0 502600 -2165.8972 -2165.8972 -0.25564368 -0.74257691 0.52539003 -0.54974416 -2165.8972 0 502700 -2165.8972 -2165.8972 -0.06857733 -0.058945152 -0.1012545 -0.045532342 -2165.8972 0 502800 -2165.8972 -2165.8972 -0.0067946835 0.023649064 0.0062956998 -0.050328815 -2165.8972 0 502900 -2165.8972 -2165.8972 0.0089560367 -0.0064372284 0.0042677611 0.029037578 -2165.8972 0 503000 -2165.8972 -2165.8972 0.018682122 0.014100472 0.020347189 0.021598704 -2165.8972 0 503100 -2165.8972 -2165.8972 -8.0569197e-05 -3.0811763e-05 1.6227581e-05 -0.00022712341 -2165.8972 0 503176 -2165.8972 -2165.8972 -0.00011119058 1.3918056e-05 -0.00022790892 -0.00011958089 -2165.8972 0 Loop time of 4.0565 on 1 procs for 1190 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 = -2165.79684574 -2165.89721096 -2165.89721096 Force two-norm initial, final = 18.7195 9.91189e-07 Force max component initial, final = 18.1306 8.54853e-07 Final line search alpha, max atom move = 1 8.54853e-07 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6739 | 2.6739 | 2.6739 | 0.0 | 65.92 Neigh | 0.9301 | 0.9301 | 0.9301 | 0.0 | 22.93 Comm | 0.17736 | 0.17736 | 0.17736 | 0.0 | 4.37 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.2735 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 448 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503176 -2165.1614 -2165.1614 995.53442 221.5544 -157.4218 2922.4707 -2165.1614 0 503200 -2165.1944 -2165.1944 -56.212006 -10.926722 -65.967814 -91.741483 -2165.1944 0 503300 -2165.1989 -2165.1989 44.63543 -1.6560036 67.588117 67.974178 -2165.1989 0 503400 -2165.1991 -2165.1991 -3.4718201 -2.8509143 1.6488485 -9.2133946 -2165.1991 0 503500 -2165.1991 -2165.1991 -2.0497263 -1.2253196 -4.0946777 -0.8291815 -2165.1991 0 503600 -2165.1991 -2165.1991 0.68616395 0.25002858 0.73038072 1.0780825 -2165.1991 0 503700 -2165.1991 -2165.1991 -0.27115719 -0.067899375 -0.449033 -0.2965392 -2165.1991 0 503755 -2165.1991 -2165.1991 0.059430446 -0.075497587 0.12544929 0.12833963 -2165.1991 0 Loop time of 1.92143 on 1 procs for 579 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 = -2165.16143613 -2165.19911851 -2165.19911851 Force two-norm initial, final = 11.2138 0.000766064 Force max component initial, final = 10.9626 0.000481406 Final line search alpha, max atom move = 1 0.000481406 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 57.59 Neigh | 0.58325 | 0.58325 | 0.58325 | 0.0 | 30.35 Comm | 0.079069 | 0.079069 | 0.079069 | 0.0 | 4.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1516 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 338 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503755 -2163.9029 -2163.9029 1718.53 -538.52099 476.39763 5217.7133 -2163.9029 0 503800 -2164.0111 -2164.0111 -63.698491 -156.35504 44.398137 -79.138574 -2164.0111 0 503900 -2164.0165 -2164.0165 12.563034 16.366051 1.6348886 19.688162 -2164.0165 0 504000 -2164.0169 -2164.0169 -0.63678981 -0.44540298 -0.37515084 -1.0898156 -2164.0169 0 504100 -2164.0169 -2164.0169 1.0449083 1.3974141 1.2894686 0.44784217 -2164.0169 0 504200 -2164.0169 -2164.0169 -1.6815418 -2.2802481 -1.9254122 -0.83896516 -2164.0169 0 504300 -2164.0169 -2164.0169 -0.34613576 -0.30193263 -0.43283559 -0.30363905 -2164.0169 0 504400 -2164.0169 -2164.0169 0.050163386 -0.12419625 -0.012721678 0.28740809 -2164.0169 0 504500 -2164.0169 -2164.0169 -0.017530217 -0.0049393854 0.03948533 -0.087136594 -2164.0169 0 504600 -2164.0169 -2164.0169 -0.037905384 -0.070686688 -0.064537889 0.021508424 -2164.0169 0 504700 -2164.0169 -2164.0169 -0.024691912 0.02501955 -0.081517988 -0.017577298 -2164.0169 0 504800 -2164.0169 -2164.0169 -0.008524477 -0.040572665 0.012747966 0.0022512675 -2164.0169 0 504900 -2164.0169 -2164.0169 0.0065500964 0.0031095748 0.0087617504 0.007778964 -2164.0169 0 505000 -2164.0169 -2164.0169 -0.0011911564 -0.0029126378 -0.00025614291 -0.00040468857 -2164.0169 0 505100 -2164.0169 -2164.0169 -0.00162038 -0.00073160118 -0.0032547573 -0.00087478157 -2164.0169 0 505200 -2164.0169 -2164.0169 0.0033061246 0.0037275889 0.0038108926 0.0023798924 -2164.0169 0 505300 -2164.0169 -2164.0169 2.9334998e-06 8.0675341e-06 -4.084291e-06 4.8172562e-06 -2164.0169 0 505400 -2164.0169 -2164.0169 1.0529105e-07 -4.2225551e-07 3.9805033e-07 3.4007834e-07 -2164.0169 0 505431 -2164.0169 -2164.0169 -8.2676793e-08 -1.6200615e-07 -5.8913107e-07 5.0310684e-07 -2164.0169 0 Loop time of 4.67182 on 1 procs for 1676 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 = -2163.90294687 -2164.0169237 -2164.0169237 Force two-norm initial, final = 20.1217 2.98426e-09 Force max component initial, final = 19.5772 2.21125e-09 Final line search alpha, max atom move = 1 2.21125e-09 Iterations, force evaluations = 1676 3352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6994 | 3.6994 | 3.6994 | 0.0 | 79.18 Neigh | 0.40305 | 0.40305 | 0.40305 | 0.0 | 8.63 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 4.24 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.04 Other | | 0.3693 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 372 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505431 -2162.8422 -2162.8422 1608.1232 -482.63246 429.78688 4877.2153 -2162.8422 0 505500 -2162.938 -2162.938 131.08459 608.71979 -590.83646 375.37043 -2162.938 0 505600 -2162.9396 -2162.9396 48.185826 -35.513803 71.063517 109.00776 -2162.9396 0 505700 -2162.9396 -2162.9396 -14.760426 -33.595515 -4.8989433 -5.7868186 -2162.9396 0 505800 -2162.9397 -2162.9397 -1.1457167 -0.9189604 4.7182198 -7.2364094 -2162.9397 0 505900 -2162.9397 -2162.9397 -1.5473619 -1.1251752 -2.511304 -1.0056065 -2162.9397 0 506000 -2162.9397 -2162.9397 -0.18095824 0.029267254 -0.48427405 -0.087867919 -2162.9397 0 506100 -2162.9397 -2162.9397 -0.082599818 -0.053023034 -0.046631004 -0.14814542 -2162.9397 0 506200 -2162.9397 -2162.9397 0.00026808958 0.0003558669 -0.0025694794 0.0030178812 -2162.9397 0 506252 -2162.9397 -2162.9397 0.0020323485 0.00068892059 0.0064988944 -0.0010907696 -2162.9397 0 Loop time of 3.10662 on 1 procs for 821 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 = -2162.84218593 -2162.93966518 -2162.93966518 Force two-norm initial, final = 18.7909 2.54256e-05 Force max component initial, final = 18.3074 2.44032e-05 Final line search alpha, max atom move = 1 2.44032e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.827 | 1.827 | 1.827 | 0.0 | 58.81 Neigh | 0.81361 | 0.81361 | 0.81361 | 0.0 | 26.19 Comm | 0.17762 | 0.17762 | 0.17762 | 0.0 | 5.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.2873 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 448 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506252 -2161.9329 -2161.9329 1395.3336 -430.03272 370.51107 4245.5224 -2161.9329 0 506300 -2162.0039 -2162.0039 31.803623 8.0002026 30.758373 56.652293 -2162.0039 0 506400 -2162.0072 -2162.0072 -21.184527 5.5840336 -17.74657 -51.391044 -2162.0072 0 506500 -2162.0072 -2162.0072 -1.1853162 4.0578273 -7.2367574 -0.37701862 -2162.0072 0 506600 -2162.0073 -2162.0073 -0.41238087 3.2532905 -3.3181181 -1.1723151 -2162.0073 0 506700 -2162.0073 -2162.0073 0.21621906 -1.349879 1.1377165 0.86081965 -2162.0073 0 506800 -2162.0073 -2162.0073 -0.2581221 -0.76997269 0.71869276 -0.72308637 -2162.0073 0 506900 -2162.0073 -2162.0073 -0.02480414 -0.055934732 0.017698223 -0.036175911 -2162.0073 0 507000 -2162.0073 -2162.0073 0.0010640893 0.0011633788 0.0040085912 -0.0019797021 -2162.0073 0 507100 -2162.0073 -2162.0073 0.00053481709 0.00089975117 0.001902754 -0.0011980539 -2162.0073 0 507200 -2162.0073 -2162.0073 0.00085466463 0.00054338736 -0.00016476962 0.0021853761 -2162.0073 0 507300 -2162.0073 -2162.0073 0.00060108368 -8.6966052e-05 0.00065848234 0.0012317348 -2162.0073 0 507390 -2162.0073 -2162.0073 0.00070635378 -0.00052613321 0.0020332386 0.00061195597 -2162.0073 0 Loop time of 3.82488 on 1 procs for 1138 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 = -2161.93292609 -2162.00725873 -2162.00725873 Force two-norm initial, final = 16.3619 8.23004e-06 Force max component initial, final = 15.9426 7.63759e-06 Final line search alpha, max atom move = 1 7.63759e-06 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5305 | 2.5305 | 2.5305 | 0.0 | 66.16 Neigh | 0.75757 | 0.75757 | 0.75757 | 0.0 | 19.81 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 4.76 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.03 Other | | 0.3534 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 412 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507390 -2161.1876 -2161.1876 1135.8346 -394.6627 292.33322 3509.8331 -2161.1876 0 507400 -2161.2241 -2161.2241 -210.80187 -822.56511 -1085.3356 1275.4951 -2161.2241 0 507500 -2161.2382 -2161.2382 -13.842718 -86.601507 -11.100917 56.17427 -2161.2382 0 507600 -2161.2388 -2161.2388 -3.1431443 -5.0083535 -4.3329287 -0.088150794 -2161.2388 0 507700 -2161.2388 -2161.2388 5.4232186 10.030253 -3.6214449 9.8608477 -2161.2388 0 507800 -2161.2388 -2161.2388 1.0800787 0.79761626 2.2201802 0.22243948 -2161.2388 0 507900 -2161.2388 -2161.2388 0.15110089 0.93843651 -0.15530283 -0.329831 -2161.2388 0 508000 -2161.2388 -2161.2388 0.082836122 0.23279794 0.0013512982 0.014359127 -2161.2388 0 508100 -2161.2388 -2161.2388 -0.03390253 -0.085110359 -0.057773802 0.041176571 -2161.2388 0 508200 -2161.2388 -2161.2388 -4.4943778e-05 2.8447652e-05 0.00018111239 -0.00034439137 -2161.2388 0 508300 -2161.2388 -2161.2388 1.8115589e-05 3.4548559e-06 1.4383414e-05 3.6508498e-05 -2161.2388 0 508400 -2161.2388 -2161.2388 -2.6085859e-06 7.3572984e-06 -7.8177227e-07 -1.4401284e-05 -2161.2388 0 508493 -2161.2388 -2161.2388 5.1018775e-07 -7.2894252e-07 -4.4473457e-07 2.7042404e-06 -2161.2388 0 Loop time of 3.72971 on 1 procs for 1103 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 = -2161.18764694 -2161.23884174 -2161.23884174 Force two-norm initial, final = 13.5386 1.12352e-08 Force max component initial, final = 13.1848 1.01584e-08 Final line search alpha, max atom move = 1 1.01584e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5143 | 2.5143 | 2.5143 | 0.0 | 67.41 Neigh | 0.77792 | 0.77792 | 0.77792 | 0.0 | 20.86 Comm | 0.11559 | 0.11559 | 0.11559 | 0.0 | 3.10 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.03 Other | | 0.3204 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 387 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508493 -2160.6098 -2160.6098 902.47124 -308.0627 234.06057 2781.4158 -2160.6098 0 508500 -2160.6311 -2160.6311 132.15696 -20.632529 -4.9247054 422.02812 -2160.6311 0 508600 -2160.6412 -2160.6412 16.977074 13.407582 20.594218 16.929422 -2160.6412 0 508700 -2160.6414 -2160.6414 0.78388763 1.4902483 -2.1803714 3.041786 -2160.6414 0 508800 -2160.6415 -2160.6415 -0.66658601 -4.2418422 -0.50824389 2.7503281 -2160.6415 0 508900 -2160.6415 -2160.6415 -1.4365539 2.0419529 -3.880296 -2.4713186 -2160.6415 0 509000 -2160.6415 -2160.6415 0.019145675 -0.07092132 -0.0094307929 0.13778914 -2160.6415 0 509034 -2160.6415 -2160.6415 0.021475921 0.18741359 -0.1410615 0.018075677 -2160.6415 0 Loop time of 2.02809 on 1 procs for 541 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.60977414 -2160.64145937 -2160.64145937 Force two-norm initial, final = 10.7227 0.000894783 Force max component initial, final = 10.4516 0.000704434 Final line search alpha, max atom move = 1 0.000704434 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 64.08 Neigh | 0.45377 | 0.45377 | 0.45377 | 0.0 | 22.37 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 6.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.135 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 286 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509034 -2160.1987 -2160.1987 612.68843 -256.25062 156.37175 1937.9442 -2160.1987 0 509100 -2160.2139 -2160.2139 -3.1571211 31.690618 -87.648645 46.486664 -2160.2139 0 509200 -2160.2146 -2160.2146 6.6491292 30.465311 37.513495 -48.031418 -2160.2146 0 509300 -2160.2147 -2160.2147 -2.9411871 -5.2711236 2.4761608 -6.0285985 -2160.2147 0 509400 -2160.2147 -2160.2147 4.5984054 1.3075194 4.7719061 7.7157908 -2160.2147 0 509500 -2160.2147 -2160.2147 0.15519471 -0.35891959 2.442378 -1.6178742 -2160.2147 0 509600 -2160.2147 -2160.2147 -0.081234171 -0.016087216 -0.051308444 -0.17630685 -2160.2147 0 509680 -2160.2147 -2160.2147 0.080731776 0.067702711 0.1126224 0.061870212 -2160.2147 0 Loop time of 2.44982 on 1 procs for 646 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 = -2160.19869855 -2160.21473097 -2160.21473097 Force two-norm initial, final = 7.49227 0.000659879 Force max component initial, final = 7.28395 0.000423369 Final line search alpha, max atom move = 1 0.000423369 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 58.41 Neigh | 0.71054 | 0.71054 | 0.71054 | 0.0 | 29.00 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 5.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.03 Other | | 0.163 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 375 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509680 -2159.9525 -2159.9525 392.83686 -108.05326 102.44588 1184.1179 -2159.9525 0 509700 -2159.9575 -2159.9575 26.326707 54.949534 -24.781424 48.812013 -2159.9575 0 509800 -2159.9584 -2159.9584 2.3259331 7.0002181 -0.96025393 0.93783522 -2159.9584 0 509900 -2159.9585 -2159.9585 0.27067746 4.0298998 1.0674073 -4.2852748 -2159.9585 0 510000 -2159.9585 -2159.9585 0.054451787 0.52871049 -0.12996487 -0.23539026 -2159.9585 0 510100 -2159.9585 -2159.9585 0.0089408134 -0.018738796 0.026156 0.019405237 -2159.9585 0 510136 -2159.9585 -2159.9585 -0.042001582 0.20058178 -0.24372502 -0.082861505 -2159.9585 0 Loop time of 1.70154 on 1 procs for 456 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 = -2159.95253827 -2159.95847776 -2159.95847776 Force two-norm initial, final = 4.55811 0.00123184 Force max component initial, final = 4.4514 0.000916318 Final line search alpha, max atom move = 1 0.000916318 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 62.69 Neigh | 0.43294 | 0.43294 | 0.43294 | 0.0 | 25.44 Comm | 0.06525 | 0.06525 | 0.06525 | 0.0 | 3.83 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.03 Other | | 0.136 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 241 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510136 -2159.8693 -2159.8693 132.84872 -48.372244 42.391768 404.52664 -2159.8693 0 510200 -2159.87 -2159.87 1.4831636 -10.595705 11.889602 3.1555932 -2159.87 0 510300 -2159.87 -2159.87 -2.4250072 -1.1691384 -2.8203463 -3.2855369 -2159.87 0 510400 -2159.87 -2159.87 0.35830537 2.3489132 -0.96406812 -0.30992892 -2159.87 0 510500 -2159.87 -2159.87 0.29264089 0.43107536 0.30480389 0.14204342 -2159.87 0 510600 -2159.87 -2159.87 -0.024642059 -0.035197611 -0.029678147 -0.0090504189 -2159.87 0 510605 -2159.87 -2159.87 0.028853186 0.047401516 0.040917474 -0.0017594327 -2159.87 0 Loop time of 1.57462 on 1 procs for 469 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 = -2159.86926931 -2159.86997984 -2159.86997984 Force two-norm initial, final = 1.56442 0.000266821 Force max component initial, final = 1.52089 0.000178222 Final line search alpha, max atom move = 1 0.000178222 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 63.98 Neigh | 0.3542 | 0.3542 | 0.3542 | 0.0 | 22.49 Comm | 0.047858 | 0.047858 | 0.047858 | 0.0 | 3.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.03 Other | | 0.1644 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510605 -2159.9491 -2159.9491 -120.93743 35.917222 -32.127051 -366.60246 -2159.9491 0 510700 -2159.9496 -2159.9496 -7.2130534 -23.522251 6.4332201 -4.5501295 -2159.9496 0 510800 -2159.9496 -2159.9496 2.4312431 -0.9109083 5.5876824 2.6169552 -2159.9496 0 510900 -2159.9496 -2159.9496 0.18345833 0.11299175 0.14386553 0.2935177 -2159.9496 0 511000 -2159.9496 -2159.9496 0.033080444 0.29564264 0.23800083 -0.43440214 -2159.9496 0 511067 -2159.9496 -2159.9496 -0.045655663 -0.078244363 0.041600057 -0.10032268 -2159.9496 0 Loop time of 1.53519 on 1 procs for 462 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 = -2159.94908395 -2159.94964014 -2159.94964014 Force two-norm initial, final = 1.41046 0.000540181 Force max component initial, final = 1.37836 0.000377195 Final line search alpha, max atom move = 1 0.000377195 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 70.89 Neigh | 0.29388 | 0.29388 | 0.29388 | 0.0 | 19.14 Comm | 0.031488 | 0.031488 | 0.031488 | 0.0 | 2.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.04 Other | | 0.1209 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511067 -2160.1919 -2160.1919 -335.69557 144.91066 -85.949174 -1066.0482 -2160.1919 0 511100 -2160.1966 -2160.1966 -63.785746 -52.38836 -40.316362 -98.652517 -2160.1966 0 511200 -2160.1971 -2160.1971 -10.902947 -29.18719 -6.1854507 2.663799 -2160.1971 0 511300 -2160.1971 -2160.1971 4.2202575 0.90953111 10.433288 1.3179536 -2160.1971 0 511400 -2160.1971 -2160.1971 -2.9354364 -5.3935363 -1.4598506 -1.9529223 -2160.1971 0 511500 -2160.1971 -2160.1971 -0.38370843 -0.63400663 -0.64272305 0.1256044 -2160.1971 0 511593 -2160.1971 -2160.1971 -0.01125965 0.07108493 -0.14368805 0.038824172 -2160.1971 0 Loop time of 2.0291 on 1 procs for 526 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 = -2160.19194083 -2160.19712936 -2160.19712936 Force two-norm initial, final = 4.12362 0.000676742 Force max component initial, final = 4.00801 0.000540173 Final line search alpha, max atom move = 1 0.000540173 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 55.36 Neigh | 0.60672 | 0.60672 | 0.60672 | 0.0 | 29.90 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 5.54 Output | 0.016252 | 0.016252 | 0.016252 | 0.0 | 0.80 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.03 Other | | 0.1698 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 284 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511593 -2160.5992 -2160.5992 -581.53568 208.73265 -159.37539 -1793.9643 -2160.5992 0 511600 -2160.6089 -2160.6089 -59.488985 -58.621296 -64.858568 -54.98709 -2160.6089 0 511700 -2160.6137 -2160.6137 3.4380277 -9.3288989 14.698028 4.9449544 -2160.6137 0 511800 -2160.6138 -2160.6138 1.2938635 10.23795 4.2317677 -10.588127 -2160.6138 0 511900 -2160.6139 -2160.6139 0.95268309 1.1811731 0.44861539 1.2282608 -2160.6139 0 512000 -2160.6139 -2160.6139 7.7068269 1.5934072 11.11471 10.412363 -2160.6139 0 512100 -2160.6139 -2160.6139 0.039787644 0.47026516 -0.88555549 0.53465326 -2160.6139 0 512200 -2160.6139 -2160.6139 0.61731493 0.95894976 -0.5110447 1.4040397 -2160.6139 0 512300 -2160.6139 -2160.6139 -0.018703656 0.074631593 0.11849022 -0.24923278 -2160.6139 0 512365 -2160.6139 -2160.6139 -0.037620361 -0.052089974 -0.036673247 -0.024097862 -2160.6139 0 Loop time of 2.71736 on 1 procs for 772 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 = -2160.59915938 -2160.61385971 -2160.61385971 Force two-norm initial, final = 6.92453 0.000266474 Force max component initial, final = 6.74406 0.000195784 Final line search alpha, max atom move = 1 0.000195784 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6986 | 1.6986 | 1.6986 | 0.0 | 62.51 Neigh | 0.65178 | 0.65178 | 0.65178 | 0.0 | 23.99 Comm | 0.084398 | 0.084398 | 0.084398 | 0.0 | 3.11 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.2816 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 320 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512365 -2161.1726 -2161.1726 -792.4803 271.85206 -200.29242 -2449.0005 -2161.1726 0 512400 -2161.1988 -2161.1988 -99.184172 -403.19934 9.2777458 96.36908 -2161.1988 0 512500 -2161.201 -2161.201 16.937027 15.439788 25.114596 10.256697 -2161.201 0 512600 -2161.2011 -2161.2011 -1.9312887 -6.6449007 0.32650768 0.52452701 -2161.2011 0 512700 -2161.2011 -2161.2011 -11.212043 -13.044819 -16.003517 -4.5877924 -2161.2011 0 512800 -2161.2011 -2161.2011 0.42280768 1.4275982 -0.8555935 0.69641834 -2161.2011 0 512900 -2161.2011 -2161.2011 0.047400055 0.0036420392 0.15234867 -0.013790539 -2161.2011 0 513000 -2161.2011 -2161.2011 -0.0046640825 -0.057930273 0.043550195 0.00038783079 -2161.2011 0 513100 -2161.2011 -2161.2011 0.129184 0.0086043822 0.26850061 0.110447 -2161.2011 0 513119 -2161.2011 -2161.2011 0.0076707058 0.010035535 0.007609733 0.0053668496 -2161.2011 0 Loop time of 2.6299 on 1 procs for 754 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 = -2161.17260564 -2161.20109332 -2161.20109332 Force two-norm initial, final = 9.44482 7.0267e-05 Force max component initial, final = 9.20494 3.77098e-05 Final line search alpha, max atom move = 1 3.77098e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 66.07 Neigh | 0.60087 | 0.60087 | 0.60087 | 0.0 | 22.85 Comm | 0.099057 | 0.099057 | 0.099057 | 0.0 | 3.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.04 Other | | 0.1912 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 314 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513119 -2161.9136 -2161.9136 -1012.7806 312.34852 -259.00574 -3091.6847 -2161.9136 0 513200 -2161.9588 -2161.9588 -140.64736 -31.814926 -84.943344 -305.18381 -2161.9588 0 513300 -2161.9597 -2161.9597 -0.98970406 -0.19292862 -5.7295662 2.9533827 -2161.9597 0 513400 -2161.9597 -2161.9597 -6.3297222 -0.43153566 -9.1208671 -9.4367638 -2161.9597 0 513500 -2161.9597 -2161.9597 -0.79250469 -1.0393405 -0.92362619 -0.41454741 -2161.9597 0 513600 -2161.9597 -2161.9597 0.18216361 -0.039574847 0.55195199 0.034113687 -2161.9597 0 513700 -2161.9597 -2161.9597 -0.00066715259 0.0037962226 -0.0066249381 0.00082725774 -2161.9597 0 513800 -2161.9597 -2161.9597 0.00039516722 -8.372406e-06 0.00070425337 0.00048962069 -2161.9597 0 513900 -2161.9597 -2161.9597 6.9883182e-08 -7.2704798e-07 -3.6015443e-07 1.296852e-06 -2161.9597 0 513925 -2161.9597 -2161.9597 -5.6826366e-07 -1.115211e-06 -2.5425387e-07 -3.3532617e-07 -2161.9597 0 Loop time of 2.81918 on 1 procs for 806 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 = -2161.91360448 -2161.95970691 -2161.95970691 Force two-norm initial, final = 11.9122 4.4893e-09 Force max component initial, final = 11.6177 4.18923e-09 Final line search alpha, max atom move = 1 4.18923e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9815 | 1.9815 | 1.9815 | 0.0 | 70.29 Neigh | 0.50059 | 0.50059 | 0.50059 | 0.0 | 17.76 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 4.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.03 Other | | 0.2017 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 312 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513925 -2162.8169 -2162.8169 -1196.925 377.07219 -309.76309 -3658.0841 -2162.8169 0 514000 -2162.881 -2162.881 -23.733138 -32.40623 -30.031874 -8.7613096 -2162.881 0 514100 -2162.883 -2162.883 -6.8034639 -0.53279114 -1.4245338 -18.453067 -2162.883 0 514200 -2162.883 -2162.883 -10.485805 -24.712178 -8.5908136 1.8455758 -2162.883 0 514300 -2162.883 -2162.883 -1.9149456 -7.6645727 4.1748195 -2.2550835 -2162.883 0 514400 -2162.883 -2162.883 0.81655338 0.81834253 1.7278971 -0.0965795 -2162.883 0 514500 -2162.883 -2162.883 0.017173749 -0.38085901 0.21088588 0.22149437 -2162.883 0 514600 -2162.883 -2162.883 0.11051764 0.1924306 -0.041563132 0.18068546 -2162.883 0 514700 -2162.883 -2162.883 0.012541905 0.029815071 0.016282781 -0.0084721364 -2162.883 0 514773 -2162.883 -2162.883 -0.0052810651 -0.0044439254 -0.02080259 0.0094033203 -2162.883 0 Loop time of 2.59379 on 1 procs for 848 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 = -2162.81692261 -2162.88303905 -2162.88303905 Force two-norm initial, final = 14.0984 0.00016559 Force max component initial, final = 13.742 7.81223e-05 Final line search alpha, max atom move = 1 7.81223e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 61.22 Neigh | 0.60831 | 0.60831 | 0.60831 | 0.0 | 23.45 Comm | 0.16 | 0.16 | 0.16 | 0.0 | 6.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.04 Other | | 0.2365 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 410 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514773 -2163.8664 -2163.8664 -1345.5979 411.72114 -341.6231 -4106.8919 -2163.8664 0 514800 -2163.9435 -2163.9435 44.555542 -2.3927357 86.657772 49.401588 -2163.9435 0 514900 -2163.9519 -2163.9519 147.4413 -8.9145002 306.99502 144.24338 -2163.9519 0 515000 -2163.9522 -2163.9522 -22.104989 -33.230854 -16.605648 -16.478465 -2163.9522 0 515100 -2163.9522 -2163.9522 3.6684767 6.1126862 -0.33993038 5.2326744 -2163.9522 0 515200 -2163.9523 -2163.9523 -2.1667546 5.8212991 -13.54285 1.2212875 -2163.9523 0 515300 -2163.9523 -2163.9523 -1.8823205 -1.2716349 -1.751654 -2.6236725 -2163.9523 0 515400 -2163.9523 -2163.9523 0.53901278 0.25214928 0.41204807 0.95284099 -2163.9523 0 515500 -2163.9523 -2163.9523 0.024392754 0.090789492 0.056973337 -0.074584567 -2163.9523 0 515600 -2163.9523 -2163.9523 -0.00185694 0.029756539 -0.020998722 -0.014328637 -2163.9523 0 515700 -2163.9523 -2163.9523 -0.038293336 -0.073107686 -0.066645787 0.024873465 -2163.9523 0 515800 -2163.9523 -2163.9523 0.02603948 0.13074784 -0.11712673 0.06449733 -2163.9523 0 515900 -2163.9523 -2163.9523 -0.060073481 -0.029515816 -0.095490381 -0.055214246 -2163.9523 0 516000 -2163.9523 -2163.9523 -0.00110911 -0.0087571154 -0.014175647 0.019605432 -2163.9523 0 516068 -2163.9523 -2163.9523 0.00073242796 0.00070931431 0.00036665459 0.001121315 -2163.9523 0 Loop time of 4.29804 on 1 procs for 1295 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 = -2163.86644199 -2163.95225586 -2163.95225586 Force two-norm initial, final = 15.8237 5.48769e-06 Force max component initial, final = 15.4225 4.21097e-06 Final line search alpha, max atom move = 1 4.21097e-06 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8982 | 2.8982 | 2.8982 | 0.0 | 67.43 Neigh | 0.90351 | 0.90351 | 0.90351 | 0.0 | 21.02 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 2.80 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.04 Other | | 0.374 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 450 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516068 -2165.0273 -2165.0273 -1464.4504 415.37663 -362.60677 -4446.1212 -2165.0273 0 516100 -2165.1193 -2165.1193 -0.81859256 141.18082 -176.69467 33.058068 -2165.1193 0 516200 -2165.1277 -2165.1277 -22.749559 -1.9554768 -49.862446 -16.430755 -2165.1277 0 516300 -2165.1285 -2165.1285 -4.1622446 -4.0122805 -4.0596672 -4.414786 -2165.1285 0 516400 -2165.1285 -2165.1285 1.648355 1.0900729 4.6592904 -0.80429818 -2165.1285 0 516500 -2165.1285 -2165.1285 -0.71120237 -1.2352918 0.85665317 -1.7549685 -2165.1285 0 516600 -2165.1285 -2165.1285 0.013281328 -0.94687796 -0.51768288 1.5044048 -2165.1285 0 516700 -2165.1285 -2165.1285 0.076975383 -1.4238369 0.55396777 1.1007953 -2165.1285 0 516800 -2165.1285 -2165.1285 0.032509752 0.13480936 0.031202415 -0.068482522 -2165.1285 0 516893 -2165.1285 -2165.1285 0.0089695981 -0.011559713 0.0071025795 0.031365928 -2165.1285 0 Loop time of 1.99488 on 1 procs for 825 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 = -2165.02732687 -2165.12852776 -2165.12852776 Force two-norm initial, final = 17.1119 0.000173937 Force max component initial, final = 16.6897 0.000117746 Final line search alpha, max atom move = 1 0.000117746 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 64.18 Neigh | 0.44387 | 0.44387 | 0.44387 | 0.0 | 22.25 Comm | 0.086115 | 0.086115 | 0.086115 | 0.0 | 4.32 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1834 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 413 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516893 -2166.2307 -2166.2307 -1515.8488 370.303 -446.32704 -4471.5225 -2166.2307 0 516900 -2166.2994 -2166.2994 -232.12786 -367.46552 -356.12775 27.209701 -2166.2994 0 517000 -2166.3328 -2166.3328 64.429526 4.1452573 110.59085 78.552471 -2166.3328 0 517100 -2166.3347 -2166.3347 -31.820935 -32.139049 -24.787248 -38.536507 -2166.3347 0 517200 -2166.3348 -2166.3348 -11.231464 -8.6358934 -4.3139588 -20.744539 -2166.3348 0 517300 -2166.3348 -2166.3348 2.3554288 -11.928921 10.541555 8.4536521 -2166.3348 0 517400 -2166.3348 -2166.3348 0.48790885 -0.18014848 1.6419839 0.0018911211 -2166.3348 0 517500 -2166.3348 -2166.3348 0.11462812 -0.48906565 -0.38259292 1.2155429 -2166.3348 0 517600 -2166.3348 -2166.3348 0.18435913 0.12287557 0.3305503 0.09965153 -2166.3348 0 517700 -2166.3348 -2166.3348 -0.013593852 0.032907044 0.02463429 -0.098322889 -2166.3348 0 517800 -2166.3348 -2166.3348 0.0039434253 0.0038253941 0.003461754 0.0045431278 -2166.3348 0 517900 -2166.3348 -2166.3348 -0.00050543304 0.00099976209 -3.0608177e-05 -0.002485453 -2166.3348 0 518000 -2166.3348 -2166.3348 2.1540544e-05 0.00037528639 7.3675099e-05 -0.00038433985 -2166.3348 0 518100 -2166.3348 -2166.3348 1.0680935e-08 -8.2070608e-06 1.3434535e-06 6.8956501e-06 -2166.3348 0 518200 -2166.3348 -2166.3348 3.9545589e-07 2.08758e-06 -1.0938733e-06 1.9266096e-07 -2166.3348 0 518259 -2166.3348 -2166.3348 3.2387264e-08 1.0551037e-07 -1.9613216e-08 1.1264642e-08 -2166.3348 0 Loop time of 3.20159 on 1 procs for 1366 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 = -2166.23065602 -2166.33476839 -2166.33476839 Force two-norm initial, final = 17.2211 4.16089e-10 Force max component initial, final = 16.7779 3.95674e-10 Final line search alpha, max atom move = 1 3.95674e-10 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1809 | 2.1809 | 2.1809 | 0.0 | 68.12 Neigh | 0.5637 | 0.5637 | 0.5637 | 0.0 | 17.61 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 3.97 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.05 Other | | 0.3279 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 426 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518259 -2167.3552 -2167.3552 -1352.3259 351.31639 -390.83101 -4017.463 -2167.3552 0 518300 -2167.435 -2167.435 -107.25475 -277.31388 -77.694428 33.244047 -2167.435 0 518400 -2167.4414 -2167.4414 -45.315748 47.962187 -85.642006 -98.267425 -2167.4414 0 518500 -2167.4415 -2167.4415 2.5836885 15.065745 0.93603287 -8.2507128 -2167.4415 0 518600 -2167.4415 -2167.4415 -1.0167406 -0.8838014 -1.1511289 -1.0152916 -2167.4415 0 518700 -2167.4415 -2167.4415 -0.62107155 1.885086 -1.7715589 -1.9767418 -2167.4415 0 518800 -2167.4415 -2167.4415 0.12953901 0.1519401 0.11631489 0.12036204 -2167.4415 0 518900 -2167.4415 -2167.4415 -0.11250315 -0.16713283 -0.11986659 -0.050510012 -2167.4415 0 519000 -2167.4415 -2167.4415 -0.060139248 -0.12320732 -0.064727807 0.0075173828 -2167.4415 0 519100 -2167.4415 -2167.4415 -0.02075474 -0.0058347051 -0.025936943 -0.030492571 -2167.4415 0 519200 -2167.4415 -2167.4415 -0.0057905793 -0.0058487016 -0.00026621452 -0.011256822 -2167.4415 0 519297 -2167.4415 -2167.4415 -2.8640536e-05 0.00070350449 -0.00018280257 -0.00060662353 -2167.4415 0 Loop time of 3.26739 on 1 procs for 1038 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 = -2167.35521619 -2167.44149775 -2167.44149775 Force two-norm initial, final = 15.4799 4.60662e-06 Force max component initial, final = 15.0679 2.6372e-06 Final line search alpha, max atom move = 1 2.6372e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2019 | 2.2019 | 2.2019 | 0.0 | 67.39 Neigh | 0.64327 | 0.64327 | 0.64327 | 0.0 | 19.69 Comm | 0.15971 | 0.15971 | 0.15971 | 0.0 | 4.89 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.03 Other | | 0.2611 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 396 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519297 -2168.2243 -2168.2243 -1023.7034 260.49124 -308.41353 -3023.1879 -2168.2243 0 519300 -2168.2274 -2168.2274 346.68674 -745.17152 81.516004 1703.7157 -2168.2274 0 519400 -2168.2725 -2168.2725 -41.353862 -103.94407 51.378574 -71.496092 -2168.2725 0 519500 -2168.2727 -2168.2727 0.13109439 -0.38528696 -0.02030718 0.79887731 -2168.2727 0 519600 -2168.2727 -2168.2727 0.78807167 5.0459633 -1.581875 -1.0998733 -2168.2727 0 519700 -2168.2727 -2168.2727 -0.47180098 -0.34112153 -2.2314552 1.1571737 -2168.2727 0 519800 -2168.2727 -2168.2727 0.00049858482 -0.0026284155 0.0015708906 0.0025532794 -2168.2727 0 519900 -2168.2727 -2168.2727 -0.00050052851 -0.00098196705 -0.00092707896 0.00040746048 -2168.2727 0 520000 -2168.2727 -2168.2727 -3.0911623e-05 -9.023309e-07 -9.9850507e-05 8.0179691e-06 -2168.2727 0 520100 -2168.2727 -2168.2727 3.5798403e-06 4.3413829e-06 3.198719e-06 3.1994189e-06 -2168.2727 0 520166 -2168.2727 -2168.2727 2.2357446e-07 3.3740767e-07 1.1604217e-07 2.1727353e-07 -2168.2727 0 Loop time of 2.72167 on 1 procs for 869 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 = -2168.22426675 -2168.27274308 -2168.27274308 Force two-norm initial, final = 11.6538 1.57595e-09 Force max component initial, final = 11.3345 1.26451e-09 Final line search alpha, max atom move = 1 1.26451e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8314 | 1.8314 | 1.8314 | 0.0 | 67.29 Neigh | 0.56431 | 0.56431 | 0.56431 | 0.0 | 20.73 Comm | 0.14125 | 0.14125 | 0.14125 | 0.0 | 5.19 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.1836 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 284 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520166 -2168.6339 -2168.6339 -473.39355 136.27947 -165.7482 -1390.7119 -2168.6339 0 520200 -2168.643 -2168.643 -83.789263 -64.018239 -101.75578 -85.593774 -2168.643 0 520300 -2168.6437 -2168.6437 -16.62629 -17.102623 -32.452831 -0.32341487 -2168.6437 0 520400 -2168.6438 -2168.6438 1.6806719 33.577693 46.900441 -75.436118 -2168.6438 0 520500 -2168.6438 -2168.6438 -0.6736238 0.1410504 -0.90974615 -1.2521756 -2168.6438 0 520600 -2168.6438 -2168.6438 -0.056289996 -0.027183009 -0.060727806 -0.080959173 -2168.6438 0 520700 -2168.6438 -2168.6438 0.0011584323 0.0018488434 0.010595049 -0.0089685955 -2168.6438 0 520729 -2168.6438 -2168.6438 -0.0015774768 7.5801469e-05 0.0043271362 -0.0091353681 -2168.6438 0 Loop time of 2.19028 on 1 procs for 563 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.63390784 -2168.64384611 -2168.64384611 Force two-norm initial, final = 5.37535 6.06326e-05 Force max component initial, final = 5.21268 3.42424e-05 Final line search alpha, max atom move = 1 3.42424e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3789 | 1.3789 | 1.3789 | 0.0 | 62.95 Neigh | 0.56576 | 0.56576 | 0.56576 | 0.0 | 25.83 Comm | 0.072417 | 0.072417 | 0.072417 | 0.0 | 3.31 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.03 Other | | 0.1724 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 326 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520729 -2168.4518 -2168.4518 259.37592 13.224506 34.452257 730.45098 -2168.4518 0 520800 -2168.4542 -2168.4542 -5.2593346 -1.2073674 -12.00441 -2.5662259 -2168.4542 0 520900 -2168.4543 -2168.4543 -26.957669 -27.829236 18.206804 -71.250574 -2168.4543 0 521000 -2168.4543 -2168.4543 0.18753355 1.5960432 1.288816 -2.3222585 -2168.4543 0 521100 -2168.4543 -2168.4543 2.7902247 2.2605537 4.1180389 1.9920816 -2168.4543 0 521200 -2168.4543 -2168.4543 -0.023290025 0.07474914 -0.21650175 0.071882535 -2168.4543 0 521300 -2168.4543 -2168.4543 -0.045925669 0.092682437 -0.12660744 -0.10385201 -2168.4543 0 521400 -2168.4543 -2168.4543 -0.11451298 0.13652893 -0.33428395 -0.14578392 -2168.4543 0 521500 -2168.4543 -2168.4543 -0.00021779274 0.0019079246 -0.00049874262 -0.0020625602 -2168.4543 0 521600 -2168.4543 -2168.4543 -6.3391626e-06 -6.3377493e-06 -4.7661372e-06 -7.9136014e-06 -2168.4543 0 521653 -2168.4543 -2168.4543 1.7449791e-07 -1.7417232e-07 -4.1234492e-07 1.110011e-06 -2168.4543 0 Loop time of 3.03229 on 1 procs for 924 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 = -2168.45175866 -2168.45433254 -2168.45433254 Force two-norm initial, final = 2.7939 4.84288e-09 Force max component initial, final = 2.73757 4.16001e-09 Final line search alpha, max atom move = 1 4.16001e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 67.75 Neigh | 0.50238 | 0.50238 | 0.50238 | 0.0 | 16.57 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 5.05 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Other | | 0.3211 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 280 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521653 -2167.7139 -2167.7139 952.33211 -173.52585 222.67557 2807.8466 -2167.7139 0 521700 -2167.7489 -2167.7489 -38.11692 151.64949 -21.854565 -244.14568 -2167.7489 0 521800 -2167.7507 -2167.7507 -36.502553 -34.210308 -13.14771 -62.14964 -2167.7507 0 521900 -2167.7509 -2167.7509 2.4763644 -1.0107456 3.7085118 4.731327 -2167.7509 0 522000 -2167.7509 -2167.7509 2.9972244 -1.5287845 -2.0874523 12.60791 -2167.7509 0 522100 -2167.7509 -2167.7509 0.070950418 0.12313128 -0.073526038 0.16324601 -2167.7509 0 522200 -2167.7509 -2167.7509 0.12085879 0.017927962 0.14931601 0.1953324 -2167.7509 0 522288 -2167.7509 -2167.7509 0.040323727 0.040681477 -0.052668527 0.13295823 -2167.7509 0 Loop time of 2.36309 on 1 procs for 635 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.71391056 -2167.75088936 -2167.75088936 Force two-norm initial, final = 10.7844 0.000577252 Force max component initial, final = 10.5238 0.0004983 Final line search alpha, max atom move = 1 0.0004983 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 64.47 Neigh | 0.57176 | 0.57176 | 0.57176 | 0.0 | 24.20 Comm | 0.069109 | 0.069109 | 0.069109 | 0.0 | 2.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.1979 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 308 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522288 -2166.6115 -2166.6115 1496.5 -315.68937 372.00123 4433.188 -2166.6115 0 522300 -2166.6804 -2166.6804 -156.93028 -188.77579 -145.943 -136.07206 -2166.6804 0 522400 -2166.6964 -2166.6964 -141.41298 -363.97739 -189.86916 129.60762 -2166.6964 0 522500 -2166.6974 -2166.6974 -16.947276 14.819205 -31.864965 -33.796067 -2166.6974 0 522600 -2166.6974 -2166.6974 8.6596486 16.061733 0.6428705 9.2743421 -2166.6974 0 522700 -2166.6974 -2166.6974 -0.22768264 -2.4401717 -3.4348242 5.191948 -2166.6974 0 522800 -2166.6974 -2166.6974 0.040157576 0.32315922 -0.059002586 -0.14368391 -2166.6974 0 522900 -2166.6974 -2166.6974 0.16713858 0.056378425 -0.15135654 0.59639385 -2166.6974 0 523000 -2166.6974 -2166.6974 0.045646738 0.075177638 -0.21744113 0.2792037 -2166.6974 0 523017 -2166.6974 -2166.6974 -0.19614608 -0.16286973 -0.23902459 -0.18654393 -2166.6974 0 Loop time of 2.86198 on 1 procs for 729 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.61145433 -2166.69740212 -2166.69740212 Force two-norm initial, final = 17.0359 0.00132289 Force max component initial, final = 16.6193 0.000896313 Final line search alpha, max atom move = 1 0.000896313 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6894 | 1.6894 | 1.6894 | 0.0 | 59.03 Neigh | 0.79034 | 0.79034 | 0.79034 | 0.0 | 27.62 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 4.31 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.53 Other | | 0.2435 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 392 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523017 -2165.3645 -2165.3645 1775.909 -380.1242 436.47894 5271.3724 -2165.3645 0 523100 -2165.4793 -2165.4793 55.4433 41.414049 139.14311 -14.227263 -2165.4793 0 523200 -2165.4821 -2165.4821 14.96615 36.628622 -4.6768907 12.94672 -2165.4821 0 523300 -2165.4823 -2165.4823 -2.8535518 -1.4758823 -2.6271912 -4.4575818 -2165.4823 0 523400 -2165.4823 -2165.4823 -0.5087825 -0.053009977 -0.27649564 -1.1968419 -2165.4823 0 523459 -2165.4823 -2165.4823 -0.016449537 -0.15123676 -0.022189688 0.12407783 -2165.4823 0 Loop time of 1.88771 on 1 procs for 442 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 = -2165.3644633 -2165.48226904 -2165.48226904 Force two-norm initial, final = 20.2575 0.000853693 Force max component initial, final = 19.7683 0.000567472 Final line search alpha, max atom move = 1 0.000567472 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 55.88 Neigh | 0.60341 | 0.60341 | 0.60341 | 0.0 | 31.97 Comm | 0.066447 | 0.066447 | 0.066447 | 0.0 | 3.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.03 Other | | 0.1624 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 338 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523459 -2164.1309 -2164.1309 1805.8564 -474.33463 456.66803 5435.2359 -2164.1309 0 523500 -2164.2455 -2164.2455 -83.133606 -157.48351 48.287852 -140.20516 -2164.2455 0 523600 -2164.253 -2164.253 -26.161909 -18.962674 -22.771909 -36.751143 -2164.253 0 523700 -2164.2538 -2164.2538 7.7094216 22.890398 -10.139026 10.376893 -2164.2538 0 523800 -2164.2538 -2164.2538 2.7777514 -3.806308 0.39576315 11.743799 -2164.2538 0 523900 -2164.2538 -2164.2538 -0.35612566 1.0319655 -0.37648709 -1.7238554 -2164.2538 0 523922 -2164.2538 -2164.2538 0.14748156 0.12852144 0.12548476 0.18843847 -2164.2538 0 Loop time of 2.02007 on 1 procs for 463 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 = -2164.1309306 -2164.25379904 -2164.25379904 Force two-norm initial, final = 20.9153 0.00123302 Force max component initial, final = 20.3913 0.000706924 Final line search alpha, max atom move = 1 0.000706924 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93305 | 0.93305 | 0.93305 | 0.0 | 46.19 Neigh | 0.93735 | 0.93735 | 0.93735 | 0.0 | 46.40 Comm | 0.070045 | 0.070045 | 0.070045 | 0.0 | 3.47 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.03 Other | | 0.07897 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 400 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523922 -2162.9991 -2162.9991 1720.1904 -461.73692 414.71299 5207.5952 -2162.9991 0 524000 -2163.1056 -2163.1056 -3.101528 28.112532 -111.16063 73.743515 -2163.1056 0 524100 -2163.109 -2163.109 -31.850129 -43.595543 -47.128577 -4.8262681 -2163.109 0 524200 -2163.1092 -2163.1092 7.8037497 2.2021586 19.55864 1.6504507 -2163.1092 0 524300 -2163.1092 -2163.1092 -1.6864415 3.9180627 -3.3322755 -5.6451117 -2163.1092 0 524400 -2163.1092 -2163.1092 0.17653282 0.3208373 -0.35976181 0.56852297 -2163.1092 0 524500 -2163.1092 -2163.1092 -0.066498943 -0.26016472 0.14022011 -0.079552223 -2163.1092 0 524600 -2163.1092 -2163.1092 0.4589426 0.68077109 0.49525313 0.20080359 -2163.1092 0 524698 -2163.1092 -2163.1092 0.001770209 0.0066322697 -0.006665661 0.0053440185 -2163.1092 0 Loop time of 2.86744 on 1 procs for 776 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 = -2162.999135 -2163.10916867 -2163.10916867 Force two-norm initial, final = 20.0285 4.12464e-05 Force max component initial, final = 19.5458 2.50277e-05 Final line search alpha, max atom move = 1 2.50277e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 60.84 Neigh | 0.75932 | 0.75932 | 0.75932 | 0.0 | 26.48 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 3.63 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.012386 | 0.012386 | 0.012386 | 0.0 | 0.43 Other | | 0.2468 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 378 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524698 -2162.0144 -2162.0144 1498.5931 -459.30485 362.97538 4592.1087 -2162.0144 0 524700 -2162.0195 -2162.0195 -57.402789 177.80971 164.57545 -514.59353 -2162.0195 0 524800 -2162.1005 -2162.1005 9.1205588 -50.165439 215.34549 -137.81837 -2162.1005 0 524900 -2162.1011 -2162.1011 -1.1537876 -0.20469334 -0.69408539 -2.562584 -2162.1011 0 525000 -2162.1011 -2162.1011 -2.2193112 -0.82692222 -0.69759873 -5.1334127 -2162.1011 0 525100 -2162.1012 -2162.1012 -1.7423299 -1.8561206 -2.8552834 -0.51558556 -2162.1012 0 525200 -2162.1012 -2162.1012 -1.3934929 -1.4250839 -2.1713935 -0.58400134 -2162.1012 0 525300 -2162.1012 -2162.1012 0.1273019 -0.23675964 0.12983832 0.48882703 -2162.1012 0 525400 -2162.1012 -2162.1012 -0.0023228775 -0.01054231 -0.0045433327 0.0081170103 -2162.1012 0 525500 -2162.1012 -2162.1012 -0.00011557898 -0.00076621533 0.00054614965 -0.00012667125 -2162.1012 0 525600 -2162.1012 -2162.1012 -0.00021074269 -0.0002062114 -0.00025171731 -0.00017429936 -2162.1012 0 525700 -2162.1012 -2162.1012 -3.3905896e-06 2.9797028e-06 -1.1938602e-05 -1.2128698e-06 -2162.1012 0 525800 -2162.1012 -2162.1012 4.4223958e-08 1.8566325e-07 1.9463847e-07 -2.4762985e-07 -2162.1012 0 525829 -2162.1012 -2162.1012 4.7423605e-08 4.2335442e-08 4.1827638e-08 5.8107733e-08 -2162.1012 0 Loop time of 3.82219 on 1 procs for 1131 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 = -2162.01439615 -2162.10115125 -2162.10115125 Force two-norm initial, final = 17.6854 3.54921e-10 Force max component initial, final = 17.243 2.18185e-10 Final line search alpha, max atom move = 1 2.18185e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.651 | 2.651 | 2.651 | 0.0 | 69.36 Neigh | 0.64931 | 0.64931 | 0.64931 | 0.0 | 16.99 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 3.31 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.03 Other | | 0.3938 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 350 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525829 -2161.1908 -2161.1908 1273.5489 -386.63063 305.5341 3901.7431 -2161.1908 0 525900 -2161.2508 -2161.2508 -3.8102619 -10.584487 15.080233 -15.926531 -2161.2508 0 526000 -2161.2534 -2161.2534 -9.7385357 -15.467461 -18.471765 4.7236189 -2161.2534 0 526100 -2161.2535 -2161.2535 20.725209 33.286653 6.2010778 22.687895 -2161.2535 0 526200 -2161.2535 -2161.2535 4.6703164 1.2967162 3.0182545 9.6959785 -2161.2535 0 526300 -2161.2535 -2161.2535 0.028443603 -0.068308849 -0.01434685 0.16798651 -2161.2535 0 526400 -2161.2535 -2161.2535 0.031693048 0.059578837 -0.064754032 0.10025434 -2161.2535 0 526500 -2161.2535 -2161.2535 -0.067587144 -0.15814866 0.065216164 -0.10982894 -2161.2535 0 526593 -2161.2535 -2161.2535 0.0022725522 0.0011704599 0.02971012 -0.024062924 -2161.2535 0 Loop time of 2.72418 on 1 procs for 764 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 = -2161.19078538 -2161.25347502 -2161.25347502 Force two-norm initial, final = 15.0238 0.000230928 Force max component initial, final = 14.6564 0.000111636 Final line search alpha, max atom move = 1 0.000111636 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 61.46 Neigh | 0.7244 | 0.7244 | 0.7244 | 0.0 | 26.59 Comm | 0.084857 | 0.084857 | 0.084857 | 0.0 | 3.11 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.03 Other | | 0.2395 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 350 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526593 -2160.5345 -2160.5345 1027.1558 -332.61232 241.39368 3172.686 -2160.5345 0 526600 -2160.5622 -2160.5622 146.00356 -22.186623 -10.672703 470.87002 -2160.5622 0 526700 -2160.575 -2160.575 4.5751836 -2.8150838 3.6584745 12.88216 -2160.575 0 526800 -2160.5755 -2160.5755 0.40164555 -2.6179519 4.259548 -0.43665942 -2160.5755 0 526900 -2160.5755 -2160.5755 -1.059757 -0.68263667 -2.0857559 -0.41087828 -2160.5755 0 527000 -2160.5755 -2160.5755 0.56692794 1.3632178 0.67158392 -0.33401796 -2160.5755 0 527100 -2160.5755 -2160.5755 -0.0035930773 0.0046302725 -0.0029187437 -0.012490761 -2160.5755 0 527200 -2160.5755 -2160.5755 -0.036954792 -0.028770397 -0.068607774 -0.013486204 -2160.5755 0 527300 -2160.5755 -2160.5755 -0.00027570497 -0.0067333294 -0.0024559446 0.0083621591 -2160.5755 0 527400 -2160.5755 -2160.5755 1.6910743e-07 -2.8779844e-06 2.8398289e-06 5.4547775e-07 -2160.5755 0 527473 -2160.5755 -2160.5755 4.987188e-09 8.1566047e-09 -5.8570136e-09 1.2661973e-08 -2160.5755 0 Loop time of 3.14848 on 1 procs for 880 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 = -2160.53452407 -2160.57551902 -2160.57551902 Force two-norm initial, final = 12.2169 8.68105e-11 Force max component initial, final = 11.9218 4.75788e-11 Final line search alpha, max atom move = 1 4.75788e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0918 | 2.0918 | 2.0918 | 0.0 | 66.44 Neigh | 0.66288 | 0.66288 | 0.66288 | 0.0 | 21.05 Comm | 0.13618 | 0.13618 | 0.13618 | 0.0 | 4.33 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.03 Other | | 0.2563 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 348 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527473 -2160.0454 -2160.0454 740.61003 -278.43397 172.46347 2327.8006 -2160.0454 0 527500 -2160.0657 -2160.0657 -669.58774 -198.97353 -1022.5007 -787.28902 -2160.0657 0 527600 -2160.0682 -2160.0682 -4.5354558 -20.767764 -29.042105 36.203502 -2160.0682 0 527700 -2160.0683 -2160.0683 -8.2596457 -24.160435 8.2368925 -8.8553948 -2160.0683 0 527800 -2160.0683 -2160.0683 -5.2777891 -5.191141 -9.9662655 -0.67596087 -2160.0683 0 527900 -2160.0683 -2160.0683 2.5940369 -1.0923912 4.1944217 4.6800801 -2160.0683 0 528000 -2160.0683 -2160.0683 0.126335 0.13697017 0.10970286 0.13233197 -2160.0683 0 528100 -2160.0683 -2160.0683 0.32290037 -0.023301812 0.38835429 0.60364864 -2160.0683 0 528200 -2160.0683 -2160.0683 -0.15159074 -0.22430798 0.53043231 -0.76089655 -2160.0683 0 528300 -2160.0683 -2160.0683 -0.14667721 0.016314711 -0.27817865 -0.1781677 -2160.0683 0 528400 -2160.0683 -2160.0683 -0.05788847 -0.24950621 0.26648564 -0.19064484 -2160.0683 0 528500 -2160.0683 -2160.0683 -0.059196126 -0.080392673 -0.10359086 0.0063951599 -2160.0683 0 528600 -2160.0683 -2160.0683 -0.0060570156 -0.00063226459 -0.0020997419 -0.01543904 -2160.0683 0 528617 -2160.0683 -2160.0683 0.015750948 -0.0070316682 0.022978022 0.03130649 -2160.0683 0 Loop time of 4.23356 on 1 procs for 1144 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 = -2160.04535782 -2160.06828732 -2160.06828732 Force two-norm initial, final = 8.98153 0.000159978 Force max component initial, final = 8.7495 0.000117671 Final line search alpha, max atom move = 1 0.000117671 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9983 | 2.9983 | 2.9983 | 0.0 | 70.82 Neigh | 0.73108 | 0.73108 | 0.73108 | 0.0 | 17.27 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 3.43 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Modify | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.03 Other | | 0.3571 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 332 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528617 -2159.7206 -2159.7206 495.57326 -195.34854 121.5726 1560.4957 -2159.7206 0 528700 -2159.7306 -2159.7306 -40.571454 -84.419075 -79.003322 41.708034 -2159.7306 0 528800 -2159.7309 -2159.7309 -2.0472742 -17.143258 7.9188093 3.082626 -2159.7309 0 528900 -2159.7309 -2159.7309 -0.33046537 -0.54804603 -0.36935898 -0.073991104 -2159.7309 0 529000 -2159.7309 -2159.7309 0.69609682 -0.3524589 1.168012 1.2727374 -2159.7309 0 529100 -2159.7309 -2159.7309 -0.25118066 -0.35321743 -0.15790644 -0.2424181 -2159.7309 0 529200 -2159.7309 -2159.7309 -0.44697995 -0.2503259 -0.3340862 -0.75652775 -2159.7309 0 529300 -2159.7309 -2159.7309 -0.012035686 -0.065903562 -0.11722644 0.14702294 -2159.7309 0 529400 -2159.7309 -2159.7309 -0.23688542 0.11343309 -0.48816771 -0.33592163 -2159.7309 0 529500 -2159.7309 -2159.7309 -0.066026536 -0.044892553 -0.26808655 0.11489949 -2159.7309 0 529600 -2159.7309 -2159.7309 -0.014933851 -0.026632629 0.0072493202 -0.025418244 -2159.7309 0 529700 -2159.7309 -2159.7309 -0.072214351 -0.06180874 -0.087802318 -0.067031996 -2159.7309 0 529800 -2159.7309 -2159.7309 0.011658866 0.014739707 0.0084734534 0.011763437 -2159.7309 0 529900 -2159.7309 -2159.7309 0.0006937874 0.00013813553 0.0013923915 0.00055083517 -2159.7309 0 530000 -2159.7309 -2159.7309 0.00022765039 0.0005488258 -0.00025877142 0.00039289679 -2159.7309 0 530100 -2159.7309 -2159.7309 -1.2625979e-06 7.1791159e-07 8.2846337e-08 -4.5885517e-06 -2159.7309 0 530143 -2159.7309 -2159.7309 1.4324709e-07 2.1822906e-07 2.6357681e-07 -5.2064597e-08 -2159.7309 0 Loop time of 4.35289 on 1 procs for 1526 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 = -2159.72059442 -2159.73087029 -2159.73087029 Force two-norm initial, final = 6.0248 1.3033e-09 Force max component initial, final = 5.86667 9.91041e-10 Final line search alpha, max atom move = 1 9.91041e-10 Iterations, force evaluations = 1526 3052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4099 | 3.4099 | 3.4099 | 0.0 | 78.34 Neigh | 0.38783 | 0.38783 | 0.38783 | 0.0 | 8.91 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 3.68 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.04 Other | | 0.3926 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 296 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530143 -2159.5584 -2159.5584 256.87154 -68.420413 58.584413 780.45062 -2159.5584 0 530200 -2159.5609 -2159.5609 -8.5132375 10.27487 -73.983363 38.168781 -2159.5609 0 530300 -2159.561 -2159.561 -0.45406171 8.2825833 -6.2399395 -3.4048289 -2159.561 0 530400 -2159.561 -2159.561 0.0097278177 -0.090057905 -0.17958203 0.29882338 -2159.561 0 530500 -2159.561 -2159.561 -0.42586305 -1.4791414 0.39139007 -0.18983782 -2159.561 0 530600 -2159.5611 -2159.5611 0.031038902 -0.025369741 -0.071198219 0.18968467 -2159.5611 0 530700 -2159.5611 -2159.5611 -0.039235183 0.18898109 -0.14612445 -0.16056219 -2159.5611 0 530800 -2159.5611 -2159.5611 0.064718959 -0.0035220229 0.069063859 0.12861504 -2159.5611 0 530900 -2159.5611 -2159.5611 -0.013185046 0.038045234 -0.038687256 -0.038913117 -2159.5611 0 531000 -2159.5611 -2159.5611 -3.0840995e-05 -0.00069348412 0.00039642796 0.00020453318 -2159.5611 0 531011 -2159.5611 -2159.5611 -0.00015169223 -0.0051019213 0.0039457029 0.00070114178 -2159.5611 0 Loop time of 2.48078 on 1 procs for 868 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 = -2159.55842227 -2159.56105007 -2159.56105007 Force two-norm initial, final = 3.00156 2.66712e-05 Force max component initial, final = 2.93451 1.91849e-05 Final line search alpha, max atom move = 1 1.91849e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8353 | 1.8353 | 1.8353 | 0.0 | 73.98 Neigh | 0.40534 | 0.40534 | 0.40534 | 0.0 | 16.34 Comm | 0.084489 | 0.084489 | 0.084489 | 0.0 | 3.41 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.04 Other | | 0.1545 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531011 -2159.5573 -2159.5573 1.7031166 -8.1402884 7.4217557 5.8278824 -2159.5573 0 531100 -2159.5573 -2159.5573 -0.076559557 -0.094717569 0.053910129 -0.18887123 -2159.5573 0 531189 -2159.5573 -2159.5573 0.031966741 0.0088893203 0.029084777 0.057926125 -2159.5573 0 Loop time of 0.507188 on 1 procs for 178 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 = -2159.55729658 -2159.557298 -2159.557298 Force two-norm initial, final = 0.048933 0.000278501 Force max component initial, final = 0.03061 0.00021782 Final line search alpha, max atom move = 1 0.00021782 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42587 | 0.42587 | 0.42587 | 0.0 | 83.97 Neigh | 0.018149 | 0.018149 | 0.018149 | 0.0 | 3.58 Comm | 0.0095286 | 0.0095286 | 0.0095286 | 0.0 | 1.88 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.04 Other | | 0.05343 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 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 : 531189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531189 -2159.718 -2159.718 -219.50913 101.86442 -52.208441 -708.18337 -2159.718 0 531200 -2159.7198 -2159.7198 -123.0524 -40.634711 -155.99692 -172.52557 -2159.7198 0 531300 -2159.7202 -2159.7202 -4.4754128 -3.7324542 -5.8806473 -3.8131368 -2159.7202 0 531400 -2159.7202 -2159.7202 0.18773977 0.1577972 -1.8989399 2.304362 -2159.7202 0 531500 -2159.7202 -2159.7202 0.11837108 -0.20769985 1.0693543 -0.50654118 -2159.7202 0 531600 -2159.7202 -2159.7202 -0.10602439 -0.60384795 0.22559537 0.060179408 -2159.7202 0 531700 -2159.7202 -2159.7202 -0.032173716 0.0063956153 -0.06766579 -0.035250974 -2159.7202 0 531800 -2159.7202 -2159.7202 -0.033409223 -0.062077832 -0.03889181 0.00074197319 -2159.7202 0 531864 -2159.7202 -2159.7202 -0.04400889 -0.082627391 0.0038360155 -0.053235293 -2159.7202 0 Loop time of 2.18902 on 1 procs for 675 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 = -2159.7179612 -2159.72022904 -2159.72022904 Force two-norm initial, final = 2.74106 0.00040394 Force max component initial, final = 2.66299 0.000310681 Final line search alpha, max atom move = 1 0.000310681 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6076 | 1.6076 | 1.6076 | 0.0 | 73.44 Neigh | 0.34566 | 0.34566 | 0.34566 | 0.0 | 15.79 Comm | 0.094608 | 0.094608 | 0.094608 | 0.0 | 4.32 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.03 Other | | 0.1403 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531864 -2160.0405 -2160.0405 -453.12356 171.97648 -104.75979 -1426.5874 -2160.0405 0 531900 -2160.0493 -2160.0493 -72.190943 -38.753893 -139.77983 -38.039109 -2160.0493 0 532000 -2160.0498 -2160.0498 12.95965 25.14162 12.7468 0.99052828 -2160.0498 0 532100 -2160.0499 -2160.0499 -0.27145568 -0.49047214 1.6069856 -1.9308805 -2160.0499 0 532200 -2160.0499 -2160.0499 1.0745415 0.58627069 0.83463468 1.8027192 -2160.0499 0 532300 -2160.0499 -2160.0499 0.39497576 0.30689177 0.55036461 0.32767091 -2160.0499 0 532400 -2160.0499 -2160.0499 0.026393146 -0.04468357 0.27853576 -0.15467276 -2160.0499 0 532500 -2160.0499 -2160.0499 0.078245549 0.00551742 0.0040106536 0.22520857 -2160.0499 0 532600 -2160.0499 -2160.0499 -0.0019549654 -0.001469078 -0.0066339868 0.0022381687 -2160.0499 0 532700 -2160.0499 -2160.0499 -0.0022047733 -0.0032884812 -0.00044168135 -0.0028841575 -2160.0499 0 532800 -2160.0499 -2160.0499 -3.2554828e-05 -6.8519942e-06 -2.4429631e-05 -6.6382858e-05 -2160.0499 0 532822 -2160.0499 -2160.0499 -1.431211e-05 6.2225542e-05 -2.2299999e-05 -8.2861872e-05 -2160.0499 0 Loop time of 3.14872 on 1 procs for 958 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 = -2160.0405444 -2160.04986052 -2160.04986052 Force two-norm initial, final = 5.50451 4.30768e-07 Force max component initial, final = 5.36405 3.11566e-07 Final line search alpha, max atom move = 1 3.11566e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0647 | 2.0647 | 2.0647 | 0.0 | 65.57 Neigh | 0.55897 | 0.55897 | 0.55897 | 0.0 | 17.75 Comm | 0.20969 | 0.20969 | 0.20969 | 0.0 | 6.66 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.03 Other | | 0.314 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 284 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532822 -2160.5273 -2160.5273 -694.88789 225.33006 -172.5871 -2137.4066 -2160.5273 0 532900 -2160.5481 -2160.5481 -1.9236097 -0.28783149 -9.2548566 3.7718589 -2160.5481 0 533000 -2160.5484 -2160.5484 14.648813 16.314271 14.141689 13.490481 -2160.5484 0 533100 -2160.5484 -2160.5484 -1.8106714 -2.3138946 -2.3939688 -0.72415096 -2160.5484 0 533200 -2160.5484 -2160.5484 0.099968947 -1.7096876 0.95197257 1.0576218 -2160.5484 0 533300 -2160.5484 -2160.5484 -0.17162874 0.060638224 -0.27357834 -0.3019461 -2160.5484 0 533400 -2160.5484 -2160.5484 -0.15059404 -0.22911063 -0.042100301 -0.18057119 -2160.5484 0 533500 -2160.5484 -2160.5484 -0.086607603 -0.07723829 -0.072526866 -0.11005765 -2160.5484 0 533600 -2160.5484 -2160.5484 -0.011501807 -0.024134997 -0.042441836 0.032071412 -2160.5484 0 533700 -2160.5484 -2160.5484 -0.097488662 -0.091332198 -0.082836454 -0.11829733 -2160.5484 0 Loop time of 1.98162 on 1 procs for 878 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 = -2160.52730331 -2160.54839339 -2160.54839339 Force two-norm initial, final = 8.23592 0.000652506 Force max component initial, final = 8.03567 0.000444744 Final line search alpha, max atom move = 1 0.000444744 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 66.55 Neigh | 0.40842 | 0.40842 | 0.40842 | 0.0 | 20.61 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 5.06 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.153 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 316 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533700 -2161.1809 -2161.1809 -897.25159 289.59088 -204.40392 -2776.9417 -2161.1809 0 533800 -2161.2173 -2161.2173 -56.778455 21.929921 -66.120022 -126.14526 -2161.2173 0 533900 -2161.2178 -2161.2178 8.3338786 -7.9769481 26.845117 6.1334673 -2161.2178 0 534000 -2161.2178 -2161.2178 0.19827137 -2.028218 0.28330186 2.3397303 -2161.2178 0 534100 -2161.2178 -2161.2178 0.14464662 0.13342131 0.11555312 0.18496543 -2161.2178 0 534200 -2161.2178 -2161.2178 0.13120636 0.031197599 0.046818597 0.3156029 -2161.2178 0 534300 -2161.2178 -2161.2178 -0.014520052 -0.01549212 -0.095902108 0.067834073 -2161.2178 0 534400 -2161.2178 -2161.2178 -0.0085153101 0.014438337 0.029615304 -0.069599572 -2161.2178 0 534500 -2161.2178 -2161.2178 0.055548619 0.071335258 0.027668923 0.067641675 -2161.2178 0 534600 -2161.2178 -2161.2178 0.016126736 -0.014447763 0.040807277 0.022020695 -2161.2178 0 534700 -2161.2178 -2161.2178 0.045031926 0.033337041 0.07480113 0.026957609 -2161.2178 0 534800 -2161.2178 -2161.2178 -0.0014104397 0.0015356089 -0.0035390997 -0.0022278283 -2161.2178 0 534900 -2161.2178 -2161.2178 -0.00035754024 0.00010945079 -0.00016003844 -0.0010220331 -2161.2178 0 535000 -2161.2178 -2161.2178 -3.7938936e-06 -7.4356981e-06 -4.4589656e-07 -3.5000862e-06 -2161.2178 0 535100 -2161.2178 -2161.2178 -6.3765307e-07 -9.779374e-07 -1.9654522e-07 -7.3847658e-07 -2161.2178 0 535132 -2161.2178 -2161.2178 2.1547553e-08 1.9378467e-08 2.4850931e-08 2.0413262e-08 -2161.2178 0 Loop time of 3.87378 on 1 procs for 1432 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 = -2161.18085672 -2161.21777256 -2161.21777256 Force two-norm initial, final = 10.6958 1.98794e-10 Force max component initial, final = 10.4378 9.33851e-11 Final line search alpha, max atom move = 1 9.33851e-11 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8096 | 2.8096 | 2.8096 | 0.0 | 72.53 Neigh | 0.48059 | 0.48059 | 0.48059 | 0.0 | 12.41 Comm | 0.16729 | 0.16729 | 0.16729 | 0.0 | 4.32 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.04 Other | | 0.4143 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 288 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535132 -2162.0014 -2162.0014 -1112.0271 327.83602 -264.36768 -3399.5496 -2162.0014 0 535200 -2162.0558 -2162.0558 -467.0032 -226.41267 -520.40543 -654.19149 -2162.0558 0 535300 -2162.0576 -2162.0576 -7.7572078 -60.580615 82.038275 -44.729284 -2162.0576 0 535400 -2162.0576 -2162.0576 0.30059889 -3.5448305 1.7830567 2.6635704 -2162.0576 0 535500 -2162.0576 -2162.0576 0.17554607 -3.4497344 2.8214793 1.1548933 -2162.0576 0 535600 -2162.0576 -2162.0576 0.11341713 0.13230181 1.7068334 -1.4988838 -2162.0576 0 535700 -2162.0576 -2162.0576 -0.088299824 0.048425856 -0.3911103 0.077784969 -2162.0576 0 535800 -2162.0576 -2162.0576 -0.0029859201 -0.029294521 -0.047487591 0.067824352 -2162.0576 0 535900 -2162.0576 -2162.0576 1.1220283e-05 0.0002792405 -0.00027331059 2.7730941e-05 -2162.0576 0 535990 -2162.0576 -2162.0576 -6.5035211e-09 4.3671796e-07 -2.7264989e-07 -1.8357863e-07 -2162.0576 0 Loop time of 3.07244 on 1 procs for 858 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 = -2162.00137238 -2162.05761017 -2162.05761017 Force two-norm initial, final = 13.0868 2.67404e-09 Force max component initial, final = 12.7745 1.64043e-09 Final line search alpha, max atom move = 1 1.64043e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0866 | 2.0866 | 2.0866 | 0.0 | 67.91 Neigh | 0.6114 | 0.6114 | 0.6114 | 0.0 | 19.90 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 3.67 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.03 Other | | 0.2607 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 366 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535990 -2162.9809 -2162.9809 -1287.3749 376.92048 -303.94424 -3935.101 -2162.9809 0 536000 -2163.0397 -2163.0397 -2678.1945 -3116.713 -3116.3792 -1801.4914 -2163.0397 0 536100 -2163.0572 -2163.0572 -125.47471 -216.51678 46.719435 -206.62678 -2163.0572 0 536200 -2163.058 -2163.058 17.946732 30.332689 8.5871744 14.920332 -2163.058 0 536300 -2163.058 -2163.058 -4.319063 -8.8732967 -2.9634254 -1.1204668 -2163.058 0 536400 -2163.058 -2163.058 -17.512613 -5.8291783 -32.065811 -14.642848 -2163.058 0 536500 -2163.058 -2163.058 0.66678334 1.0491534 -1.2156589 2.1668555 -2163.058 0 536600 -2163.058 -2163.058 -0.52245249 -0.54526838 -0.36279732 -0.65929177 -2163.058 0 536700 -2163.058 -2163.058 0.012060023 0.0038751361 0.010072812 0.022232122 -2163.058 0 536800 -2163.058 -2163.058 -0.019053497 -0.026432998 -0.015005159 -0.015722333 -2163.058 0 536854 -2163.058 -2163.058 -0.010638766 -0.019825804 0.010588356 -0.02267885 -2163.058 0 Loop time of 3.37395 on 1 procs for 864 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 = -2162.98085531 -2163.05804299 -2163.05804299 Force two-norm initial, final = 15.1469 0.000155168 Force max component initial, final = 14.782 8.51941e-05 Final line search alpha, max atom move = 1 8.51941e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0533 | 2.0533 | 2.0533 | 0.0 | 60.86 Neigh | 0.95803 | 0.95803 | 0.95803 | 0.0 | 28.40 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 4.03 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.03 Other | | 0.2253 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 450 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536854 -2164.0984 -2164.0984 -1430.8594 391.85649 -326.6282 -4357.8066 -2164.0984 0 536900 -2164.1906 -2164.1906 -112.68935 -180.57458 -75.456527 -82.036939 -2164.1906 0 537000 -2164.1952 -2164.1952 -25.509454 -60.179218 -127.03327 110.68413 -2164.1952 0 537100 -2164.1953 -2164.1953 -2.694861 -2.8507289 -2.6511176 -2.5827365 -2164.1953 0 537200 -2164.1954 -2164.1954 0.44515832 0.43567529 0.20195787 0.69784178 -2164.1954 0 537300 -2164.1954 -2164.1954 1.7413741 1.5467861 3.1125668 0.5647695 -2164.1954 0 537400 -2164.1954 -2164.1954 -0.13314032 -0.64055195 -0.061574939 0.30270593 -2164.1954 0 537500 -2164.1954 -2164.1954 0.017287785 0.021329444 0.0073165411 0.023217369 -2164.1954 0 537600 -2164.1954 -2164.1954 -0.014112788 -0.070873604 0.0098146572 0.018720582 -2164.1954 0 537700 -2164.1954 -2164.1954 -0.00081488337 -0.0028795533 -0.0015915928 0.002026496 -2164.1954 0 537800 -2164.1954 -2164.1954 -2.080178e-06 1.6222792e-05 -1.5708129e-05 -6.7551974e-06 -2164.1954 0 537900 -2164.1954 -2164.1954 1.6460221e-07 2.6117559e-07 1.2216255e-07 1.104685e-07 -2164.1954 0 538000 -2164.1954 -2164.1954 -3.5820775e-09 2.1236189e-11 8.9081528e-09 -1.9675622e-08 -2164.1954 0 538007 -2164.1954 -2164.1954 -5.9796929e-09 -5.931333e-09 -4.9846368e-09 -7.0231089e-09 -2164.1954 0 Loop time of 3.25626 on 1 procs for 1153 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 = -2164.09842665 -2164.19535791 -2164.19535791 Force two-norm initial, final = 16.7616 5.84779e-11 Force max component initial, final = 16.3636 2.63729e-11 Final line search alpha, max atom move = 1 2.63729e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.075 | 2.075 | 2.075 | 0.0 | 63.72 Neigh | 0.76173 | 0.76173 | 0.76173 | 0.0 | 23.39 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 5.47 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.04 Other | | 0.2396 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 418 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538007 -2165.3113 -2165.3113 -1511.6941 382.13595 -361.6935 -4555.5247 -2165.3113 0 538100 -2165.4171 -2165.4171 -49.261494 -11.982219 -58.131924 -77.670338 -2165.4171 0 538200 -2165.4196 -2165.4196 8.7583814 4.4405212 7.1962846 14.638338 -2165.4196 0 538300 -2165.4197 -2165.4197 4.2297652 5.1201266 -11.179764 18.748933 -2165.4197 0 538400 -2165.4197 -2165.4197 -0.55383 -0.75051146 -4.9008356 3.989857 -2165.4197 0 538500 -2165.4197 -2165.4197 -0.51465736 -0.64077751 -0.47951925 -0.42367533 -2165.4197 0 538598 -2165.4197 -2165.4197 0.0017831738 0.00040973704 0.0063439883 -0.0014042038 -2165.4197 0 Loop time of 1.91187 on 1 procs for 591 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 = -2165.31125367 -2165.41971025 -2165.41971025 Force two-norm initial, final = 17.5211 4.41354e-05 Force max component initial, final = 17.0988 2.38028e-05 Final line search alpha, max atom move = 1 2.38028e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 60.82 Neigh | 0.57488 | 0.57488 | 0.57488 | 0.0 | 30.07 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 3.17 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.1128 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 366 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538598 -2166.5331 -2166.5331 -1499.0137 334.82679 -370.27452 -4461.5934 -2166.5331 0 538600 -2166.538 -2166.538 -427.66064 -569.22691 -575.78336 -137.97166 -2166.538 0 538700 -2166.6372 -2166.6372 -84.689089 79.14223 -417.18099 83.971492 -2166.6372 0 538800 -2166.6384 -2166.6384 5.0376503 -18.681919 31.45817 2.3367007 -2166.6384 0 538900 -2166.6384 -2166.6384 -0.4198101 -0.15975443 -0.18957492 -0.91010095 -2166.6384 0 539000 -2166.6384 -2166.6384 -0.5038394 1.5304099 -2.1732149 -0.86871323 -2166.6384 0 539100 -2166.6384 -2166.6384 -1.2261585 -1.0467048 -5.9434524 3.3116817 -2166.6384 0 539200 -2166.6384 -2166.6384 0.23533231 0.3106412 0.17206683 0.22328891 -2166.6384 0 539300 -2166.6384 -2166.6384 -0.12429294 -0.17487988 -0.076865989 -0.12113296 -2166.6384 0 539400 -2166.6384 -2166.6384 -0.086893596 -0.03173122 -0.14045497 -0.088494599 -2166.6384 0 539500 -2166.6384 -2166.6384 0.0042841021 0.0049631772 0.0045153832 0.0033737461 -2166.6384 0 539600 -2166.6384 -2166.6384 0.0054157339 0.0099557821 0.0024349949 0.0038564247 -2166.6384 0 539622 -2166.6384 -2166.6384 0.00021968279 0.0012435706 -0.00024564134 -0.00033888088 -2166.6384 0 Loop time of 2.67153 on 1 procs for 1024 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 = -2166.53310781 -2166.63839742 -2166.63839742 Force two-norm initial, final = 17.1517 1.29246e-05 Force max component initial, final = 16.7389 4.663e-06 Final line search alpha, max atom move = 1 4.663e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 59.31 Neigh | 0.78618 | 0.78618 | 0.78618 | 0.0 | 29.43 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 4.73 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.04 Other | | 0.1732 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 471 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539622 -2167.624 -2167.624 -1321.6859 256.2539 -317.51124 -3903.8004 -2167.624 0 539700 -2167.7013 -2167.7013 -12.970843 -4.3195319 -46.281929 11.688931 -2167.7013 0 539800 -2167.7038 -2167.7038 20.099884 14.89114 19.648786 25.759724 -2167.7038 0 539900 -2167.7039 -2167.7039 1.2144556 0.60591486 1.9349216 1.1025304 -2167.7039 0 540000 -2167.7039 -2167.7039 6.6875744 -6.6140284 29.09727 -2.4205188 -2167.7039 0 540100 -2167.7039 -2167.7039 0.024044026 0.0062591848 -0.042155688 0.10802858 -2167.7039 0 540200 -2167.7039 -2167.7039 0.34599062 -0.34383315 0.63458126 0.74722375 -2167.7039 0 540300 -2167.7039 -2167.7039 0.013965112 0.0057869172 0.049962589 -0.013854171 -2167.7039 0 540400 -2167.7039 -2167.7039 0.0024782673 4.7329442e-05 0.0006065161 0.0067809564 -2167.7039 0 540419 -2167.7039 -2167.7039 -0.0014206854 -0.0004099671 -0.0055263458 0.0016742566 -2167.7039 0 Loop time of 2.18938 on 1 procs for 797 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 = -2167.62401347 -2167.70388178 -2167.70388178 Force two-norm initial, final = 14.992 2.85152e-05 Force max component initial, final = 14.6401 2.0719e-05 Final line search alpha, max atom move = 1 2.0719e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 64.59 Neigh | 0.56711 | 0.56711 | 0.56711 | 0.0 | 25.90 Comm | 0.083285 | 0.083285 | 0.083285 | 0.0 | 3.80 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.04 Other | | 0.1238 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 348 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540419 -2168.3919 -2168.3919 -907.84736 146.16406 -209.0898 -2660.6163 -2168.3919 0 540500 -2168.4281 -2168.4281 98.897392 -192.36966 120.33591 368.72592 -2168.4281 0 540600 -2168.4289 -2168.4289 -64.93186 -109.21258 -44.830014 -40.752987 -2168.4289 0 540700 -2168.429 -2168.429 -10.458029 -14.31804 -11.450839 -5.6052083 -2168.429 0 540800 -2168.429 -2168.429 1.6509713 0.49874626 5.5304112 -1.0762434 -2168.429 0 540900 -2168.429 -2168.429 0.25265623 0.13136036 0.45857966 0.16802867 -2168.429 0 541000 -2168.429 -2168.429 0.2293804 0.26687329 0.53723709 -0.11596916 -2168.429 0 541100 -2168.429 -2168.429 0.040431114 0.31941447 -0.27271802 0.074596886 -2168.429 0 541200 -2168.429 -2168.429 -0.038796737 -0.54315562 0.11365644 0.31310897 -2168.429 0 541300 -2168.429 -2168.429 0.00099571492 0.0049087501 -0.0040663612 0.0021447558 -2168.429 0 541400 -2168.429 -2168.429 7.5960832e-06 -1.7562402e-06 1.3106427e-05 1.1438063e-05 -2168.429 0 541500 -2168.429 -2168.429 -2.6097437e-07 -7.6248538e-06 -6.3601862e-06 1.3202117e-05 -2168.429 0 541502 -2168.429 -2168.429 -2.7096947e-07 -1.1861906e-07 -4.0439229e-07 -2.8989705e-07 -2168.429 0 Loop time of 2.05288 on 1 procs for 1083 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 = -2168.39191672 -2168.42896478 -2168.42896478 Force two-norm initial, final = 10.2122 5.27561e-09 Force max component initial, final = 9.97436 1.51574e-09 Final line search alpha, max atom move = 1 1.51574e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4436 | 1.4436 | 1.4436 | 0.0 | 70.32 Neigh | 0.30526 | 0.30526 | 0.30526 | 0.0 | 14.87 Comm | 0.091621 | 0.091621 | 0.091621 | 0.0 | 4.46 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.05 Other | | 0.2111 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 330 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541502 -2168.6428 -2168.6428 -282.52927 11.646258 -38.801517 -820.43255 -2168.6428 0 541600 -2168.6462 -2168.6462 9.9270035 45.003078 7.5220781 -22.744146 -2168.6462 0 541700 -2168.6462 -2168.6462 -0.26551203 -0.35411747 -0.47480188 0.032383245 -2168.6462 0 541800 -2168.6462 -2168.6462 -0.25156339 0.75868395 -1.0004294 -0.51294471 -2168.6462 0 541900 -2168.6462 -2168.6462 0.047623413 -0.28413119 -0.36410402 0.79110545 -2168.6462 0 542000 -2168.6462 -2168.6462 0.0015478361 0.071835082 0.025701266 -0.092892839 -2168.6462 0 542032 -2168.6462 -2168.6462 0.21189518 0.014334604 0.38090049 0.24045044 -2168.6462 0 Loop time of 1.41291 on 1 procs for 530 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 = -2168.64275769 -2168.64617323 -2168.64617323 Force two-norm initial, final = 3.13931 0.00169821 Force max component initial, final = 3.075 0.00142754 Final line search alpha, max atom move = 1 0.00142754 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94053 | 0.94053 | 0.94053 | 0.0 | 66.57 Neigh | 0.33265 | 0.33265 | 0.33265 | 0.0 | 23.54 Comm | 0.049145 | 0.049145 | 0.049145 | 0.0 | 3.48 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.04 Other | | 0.0899 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 212 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542032 -2168.2931 -2168.2931 467.37474 -118.49818 170.12412 1350.4983 -2168.2931 0 542100 -2168.3016 -2168.3016 1.6178936 8.9577347 -5.6566008 1.5525469 -2168.3016 0 542200 -2168.3019 -2168.3019 -1.7475983 4.0798468 2.2433488 -11.565991 -2168.3019 0 542300 -2168.3019 -2168.3019 1.8218975 2.550084 -0.37468632 3.2902948 -2168.3019 0 542400 -2168.3019 -2168.3019 -0.24077414 -0.49477289 -0.022503592 -0.20504592 -2168.3019 0 542500 -2168.3019 -2168.3019 0.5441596 0.78053103 0.82498535 0.026962416 -2168.3019 0 542600 -2168.3019 -2168.3019 -0.10927891 -0.1474981 -0.60047747 0.42013883 -2168.3019 0 542700 -2168.3019 -2168.3019 -0.2066568 -0.096755635 0.12905186 -0.65226663 -2168.3019 0 542800 -2168.3019 -2168.3019 0.043929453 -0.0054262886 0.085543684 0.051670963 -2168.3019 0 542900 -2168.3019 -2168.3019 -0.010244456 -0.012505865 -0.014200929 -0.0040265749 -2168.3019 0 542982 -2168.3019 -2168.3019 0.0021527428 0.0028156074 0.001752105 0.0018905159 -2168.3019 0 Loop time of 2.20753 on 1 procs for 950 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.29312401 -2168.30186708 -2168.30186708 Force two-norm initial, final = 5.21815 1.49092e-05 Force max component initial, final = 5.06136 1.0554e-05 Final line search alpha, max atom move = 1 1.0554e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.475 | 1.475 | 1.475 | 0.0 | 66.82 Neigh | 0.44228 | 0.44228 | 0.44228 | 0.0 | 20.04 Comm | 0.076261 | 0.076261 | 0.076261 | 0.0 | 3.45 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.05 Other | | 0.2127 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 250 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542982 -2167.4396 -2167.4396 1106.5505 -309.12886 345.59332 3283.1872 -2167.4396 0 543000 -2167.4819 -2167.4819 -71.495458 -347.47538 -279.71188 412.70088 -2167.4819 0 543100 -2167.4891 -2167.4891 -63.540711 -18.236214 -92.919559 -79.46636 -2167.4891 0 543200 -2167.4893 -2167.4893 -6.6912371 -12.14307 11.486083 -19.416724 -2167.4893 0 543300 -2167.4893 -2167.4893 -1.2210893 -2.7240459 -1.1218612 0.18263925 -2167.4893 0 543400 -2167.4893 -2167.4893 -12.93964 -22.605522 -10.089533 -6.1238645 -2167.4893 0 543500 -2167.4893 -2167.4893 -0.016408614 -0.017339659 -0.0038157082 -0.028070476 -2167.4893 0 543515 -2167.4893 -2167.4893 0.24091773 0.26356115 0.20927895 0.24991309 -2167.4893 0 Loop time of 2.27003 on 1 procs for 533 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 = -2167.43955954 -2167.48931958 -2167.48931958 Force two-norm initial, final = 12.6692 0.00162275 Force max component initial, final = 12.306 0.000988255 Final line search alpha, max atom move = 1 0.000988255 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 54.18 Neigh | 0.78925 | 0.78925 | 0.78925 | 0.0 | 34.77 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 4.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.139 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 458 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543515 -2166.2973 -2166.2973 1582.825 -388.67516 455.17085 4681.9792 -2166.2973 0 543600 -2166.3896 -2166.3896 8.7081602 -23.917057 9.7862841 40.255253 -2166.3896 0 543700 -2166.3916 -2166.3916 49.558794 23.96904 54.136155 70.571186 -2166.3916 0 543800 -2166.3917 -2166.3917 -2.397436 0.17928884 -7.6410166 0.2694196 -2166.3917 0 543900 -2166.3917 -2166.3917 3.2630297 -1.6801405 2.1104166 9.3588131 -2166.3917 0 544000 -2166.3917 -2166.3917 0.73451699 5.3789052 -8.3993751 5.2240208 -2166.3917 0 544100 -2166.3917 -2166.3917 -0.042777037 -0.16625874 -0.043018554 0.080946185 -2166.3917 0 544200 -2166.3917 -2166.3917 -0.1496201 -0.089648022 -0.077983831 -0.28122844 -2166.3917 0 544300 -2166.3917 -2166.3917 0.0069443524 0.036671882 -0.070041411 0.054202586 -2166.3917 0 544400 -2166.3917 -2166.3917 0.036712716 0.065999574 -0.019603117 0.06374169 -2166.3917 0 544500 -2166.3917 -2166.3917 0.00024215057 -0.0018276132 0.0010675521 0.0014865129 -2166.3917 0 544600 -2166.3917 -2166.3917 8.2040808e-05 0.00013068773 0.00016021911 -4.4784415e-05 -2166.3917 0 544696 -2166.3917 -2166.3917 1.2328019e-05 6.6783166e-06 0.00011090365 -8.0597905e-05 -2166.3917 0 Loop time of 3.3802 on 1 procs for 1181 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 = -2166.29730851 -2166.39174124 -2166.39174124 Force two-norm initial, final = 18.0258 7.44058e-07 Force max component initial, final = 17.5534 4.15915e-07 Final line search alpha, max atom move = 1 4.15915e-07 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1544 | 2.1544 | 2.1544 | 0.0 | 63.74 Neigh | 0.84708 | 0.84708 | 0.84708 | 0.0 | 25.06 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 2.99 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.04 Other | | 0.2761 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 504 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544696 -2165.0706 -2165.0706 1774.4672 -442.96313 507.44097 5258.9239 -2165.0706 0 544700 -2165.0847 -2165.0847 -2276.4082 -3779.3462 -4139.6553 1089.7769 -2165.0847 0 544800 -2165.1856 -2165.1856 -11.95638 -25.143539 -15.552282 4.826682 -2165.1856 0 544900 -2165.187 -2165.187 0.85349484 1.3955295 3.945955 -2.781 -2165.187 0 545000 -2165.187 -2165.187 0.91478469 0.79300059 5.1148287 -3.1634753 -2165.187 0 545100 -2165.187 -2165.187 -1.7661055 -2.3081801 -0.29630022 -2.693836 -2165.187 0 545200 -2165.187 -2165.187 -0.7991719 -3.2042306 2.3321889 -1.525474 -2165.187 0 545300 -2165.187 -2165.187 -0.500652 5.6098363 -0.82647952 -6.2853127 -2165.187 0 545400 -2165.187 -2165.187 0.94400864 1.4419523 1.1357309 0.25434276 -2165.187 0 545500 -2165.187 -2165.187 0.003998896 -0.0050809923 0.0090629284 0.0080147518 -2165.187 0 545600 -2165.187 -2165.187 -0.00098536347 -0.005476569 -0.00020929738 0.0027297759 -2165.187 0 545700 -2165.187 -2165.187 0.00065032824 0.00074679093 0.00086189543 0.00034229835 -2165.187 0 545800 -2165.187 -2165.187 -1.8611629e-05 -8.6151703e-06 -3.0687714e-05 -1.6532002e-05 -2165.187 0 545895 -2165.187 -2165.187 2.3845444e-07 5.0185286e-07 -6.5844993e-08 2.7935546e-07 -2165.187 0 Loop time of 2.8876 on 1 procs for 1199 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 = -2165.07061591 -2165.18703007 -2165.18703007 Force two-norm initial, final = 20.2507 2.17369e-09 Force max component initial, final = 19.7236 1.88324e-09 Final line search alpha, max atom move = 1 1.88324e-09 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8529 | 1.8529 | 1.8529 | 0.0 | 64.17 Neigh | 0.70301 | 0.70301 | 0.70301 | 0.0 | 24.35 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 4.30 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.05 Other | | 0.2059 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 498 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545895 -2164.5007 -2164.5007 918.38555 208.03258 -209.75141 2756.8755 -2164.5007 0 545900 -2164.5172 -2164.5172 -3669.7575 -4557.5859 -4710.0067 -1741.6799 -2164.5172 0 546000 -2164.5335 -2164.5335 -30.935369 -39.011643 64.468143 -118.26261 -2164.5335 0 546100 -2164.5341 -2164.5341 0.56854752 7.1273912 -7.5847377 2.162989 -2164.5341 0 546200 -2164.5341 -2164.5341 0.84542938 0.68487247 1.8213333 0.030082416 -2164.5341 0 546300 -2164.5341 -2164.5341 -1.2225065 -1.6203299 0.42034456 -2.4675341 -2164.5341 0 546376 -2164.5341 -2164.5341 -0.090527497 -0.205376 0.13168385 -0.19789034 -2164.5341 0 Loop time of 1.33027 on 1 procs for 481 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 = -2164.50070272 -2164.53413388 -2164.53413388 Force two-norm initial, final = 10.5932 0.00134504 Force max component initial, final = 10.344 0.000770761 Final line search alpha, max atom move = 1 0.000770761 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7532 | 0.7532 | 0.7532 | 0.0 | 56.62 Neigh | 0.40756 | 0.40756 | 0.40756 | 0.0 | 30.64 Comm | 0.059446 | 0.059446 | 0.059446 | 0.0 | 4.47 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.1093 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 328 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546376 -2163.2048 -2163.2048 1791.6255 -462.2232 402.94682 5434.1529 -2163.2048 0 546400 -2163.312 -2163.312 288.01851 312.79951 333.7193 217.53673 -2163.312 0 546500 -2163.3247 -2163.3247 -137.64888 -335.5618 120.46179 -197.84663 -2163.3247 0 546600 -2163.3262 -2163.3262 -3.6433679 -6.492293 5.7071184 -10.144929 -2163.3262 0 546700 -2163.3263 -2163.3263 -2.6959478 0.054069113 -2.0230506 -6.118862 -2163.3263 0 546800 -2163.3263 -2163.3263 1.6401462 1.6246026 -1.207781 4.5036169 -2163.3263 0 546900 -2163.3263 -2163.3263 -2.4001732 -0.12825888 -5.9496941 -1.1225666 -2163.3263 0 547000 -2163.3263 -2163.3263 -0.12655442 0.051594424 -0.41624288 -0.015014823 -2163.3263 0 547100 -2163.3263 -2163.3263 0.058607937 0.14012645 -0.33054629 0.36624365 -2163.3263 0 547200 -2163.3263 -2163.3263 0.036981763 -0.0048381056 0.031052139 0.084731255 -2163.3263 0 547300 -2163.3263 -2163.3263 4.0029915e-05 -8.534956e-05 -2.8071536e-07 0.00020572002 -2163.3263 0 547400 -2163.3263 -2163.3263 1.9915038e-07 4.3591634e-07 1.7773491e-07 -1.6200105e-08 -2163.3263 0 547438 -2163.3263 -2163.3263 3.2230511e-08 4.8106649e-08 1.4401161e-08 3.4183723e-08 -2163.3263 0 Loop time of 3.76741 on 1 procs for 1062 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 = -2163.20482435 -2163.32631419 -2163.32631419 Force two-norm initial, final = 20.8919 2.56603e-10 Force max component initial, final = 20.3941 1.80641e-10 Final line search alpha, max atom move = 1 1.80641e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3723 | 2.3723 | 2.3723 | 0.0 | 62.97 Neigh | 0.81726 | 0.81726 | 0.81726 | 0.0 | 21.69 Comm | 0.19873 | 0.19873 | 0.19873 | 0.0 | 5.28 Output | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.33 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.03 Other | | 0.3653 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 439 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547438 -2162.144 -2162.144 1618.6044 -444.69056 352.24788 4948.2558 -2162.144 0 547500 -2162.2394 -2162.2394 26.954849 -4.7081644 60.921359 24.651352 -2162.2394 0 547600 -2162.2433 -2162.2433 -72.273489 -32.972457 -58.73474 -125.11327 -2162.2433 0 547700 -2162.244 -2162.244 -19.154128 -16.084309 -37.708726 -3.6693476 -2162.244 0 547800 -2162.244 -2162.244 1.7729463 1.5724941 1.9031874 1.8431573 -2162.244 0 547900 -2162.244 -2162.244 0.13031525 0.038099474 0.054064239 0.29878203 -2162.244 0 548000 -2162.244 -2162.244 -0.14078755 0.18593296 -0.70980616 0.10151057 -2162.244 0 548100 -2162.244 -2162.244 0.0049711189 -0.096267523 -0.041404556 0.15258544 -2162.244 0 548200 -2162.244 -2162.244 0.010226704 -0.001424972 0.0064199763 0.025685107 -2162.244 0 548293 -2162.244 -2162.244 -0.0035083101 0.00088460744 0.0083636896 -0.019773227 -2162.244 0 Loop time of 2.53222 on 1 procs for 855 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 = -2162.14396783 -2162.2440142 -2162.2440142 Force two-norm initial, final = 19.0277 0.000128734 Force max component initial, final = 18.5788 7.42389e-05 Final line search alpha, max atom move = 1 7.42389e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 62.26 Neigh | 0.6256 | 0.6256 | 0.6256 | 0.0 | 24.71 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 4.12 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.04 Other | | 0.2246 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 458 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548293 -2161.2423 -2161.2423 1396.9563 -397.40292 305.1577 4283.114 -2161.2423 0 548300 -2161.2934 -2161.2934 186.49719 -43.755035 -6.0486958 609.29529 -2161.2934 0 548400 -2161.3169 -2161.3169 -88.497526 -169.16658 -27.622762 -68.70324 -2161.3169 0 548500 -2161.3173 -2161.3173 1.0110849 0.46448134 1.2628631 1.3059103 -2161.3173 0 548600 -2161.3174 -2161.3174 -1.3997145 2.6772085 -7.833116 0.95676399 -2161.3174 0 548700 -2161.3174 -2161.3174 1.0807252 1.216379 1.1540183 0.87177847 -2161.3174 0 548800 -2161.3174 -2161.3174 -0.0078097691 -0.0088240397 -0.01072177 -0.0038834974 -2161.3174 0 548900 -2161.3174 -2161.3174 -0.00080652863 0.0014091362 -0.0094328647 0.0056041426 -2161.3174 0 549000 -2161.3174 -2161.3174 -3.0118832e-05 0.0013143391 -0.0013702497 -3.4445826e-05 -2161.3174 0 549100 -2161.3174 -2161.3174 -3.903625e-07 9.3226769e-07 1.0385509e-06 -3.1419061e-06 -2161.3174 0 549126 -2161.3174 -2161.3174 -2.3971917e-08 4.2718531e-08 8.8011153e-08 -2.0264544e-07 -2161.3174 0 Loop time of 1.62943 on 1 procs for 833 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 = -2161.24232613 -2161.31736848 -2161.31736848 Force two-norm initial, final = 16.4744 1.73772e-09 Force max component initial, final = 16.0881 7.6116e-10 Final line search alpha, max atom move = 1 7.6116e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 65.22 Neigh | 0.35814 | 0.35814 | 0.35814 | 0.0 | 21.98 Comm | 0.067135 | 0.067135 | 0.067135 | 0.0 | 4.12 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1402 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 336 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549126 -2160.5075 -2160.5075 1152.4961 -359.17267 251.57632 3565.0846 -2160.5075 0 549200 -2160.5574 -2160.5574 -18.914853 -72.731937 28.362613 -12.375236 -2160.5574 0 549300 -2160.559 -2160.559 3.0078968 2.5373026 6.4589323 0.027455507 -2160.559 0 549400 -2160.559 -2160.559 5.0594236 9.3751875 11.999179 -6.1960953 -2160.559 0 549500 -2160.559 -2160.559 2.385941 2.7741133 2.2244251 2.1592845 -2160.559 0 549600 -2160.559 -2160.559 0.091515594 -0.20751744 0.27006003 0.21200419 -2160.559 0 549700 -2160.559 -2160.559 0.069802019 0.034961214 0.10264583 0.071799016 -2160.559 0 549800 -2160.559 -2160.559 0.11880799 0.21110916 0.10572365 0.039591161 -2160.559 0 549900 -2160.559 -2160.559 -0.012240744 -0.018011665 -0.0067892316 -0.011921336 -2160.559 0 550000 -2160.559 -2160.559 -0.0053479828 -0.0010544108 -0.027082855 0.012093317 -2160.559 0 550100 -2160.559 -2160.559 -0.0013108469 -0.0018101896 -0.00093746105 -0.00118489 -2160.559 0 550200 -2160.559 -2160.559 -1.9830992e-05 -2.3495905e-05 -1.8922413e-05 -1.7074658e-05 -2160.559 0 550237 -2160.559 -2160.559 6.1495317e-07 -1.8273456e-06 -1.7236616e-06 5.3958667e-06 -2160.559 0 Loop time of 2.19479 on 1 procs for 1111 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 = -2160.507529 -2160.55899734 -2160.55899734 Force two-norm initial, final = 13.7178 2.23954e-08 Force max component initial, final = 13.396 2.02751e-08 Final line search alpha, max atom move = 1 2.02751e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 67.35 Neigh | 0.43113 | 0.43113 | 0.43113 | 0.0 | 19.64 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 4.86 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.06 Other | | 0.1773 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 388 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550237 -2159.9406 -2159.9406 873.97136 -287.4562 183.52748 2725.8428 -2159.9406 0 550300 -2159.9707 -2159.9707 -12.463415 -42.808269 7.5078724 -2.0898486 -2159.9707 0 550400 -2159.9716 -2159.9716 12.386157 -51.935823 73.258507 15.835786 -2159.9716 0 550500 -2159.9717 -2159.9717 5.7185292 8.7310058 6.038616 2.3859657 -2159.9717 0 550600 -2159.9717 -2159.9717 -0.99367075 -0.30477691 4.0914876 -6.7677229 -2159.9717 0 550700 -2159.9717 -2159.9717 0.037523967 -0.88029375 1.5571573 -0.56429164 -2159.9717 0 550800 -2159.9717 -2159.9717 0.038643343 -0.067184711 0.15051043 0.032604312 -2159.9717 0 550900 -2159.9717 -2159.9717 0.025242598 -0.15585398 0.15011179 0.081469981 -2159.9717 0 551000 -2159.9717 -2159.9717 -0.2801912 0.051289255 -0.25374939 -0.63811347 -2159.9717 0 551100 -2159.9717 -2159.9717 -0.057393945 -0.060064676 0.05955523 -0.17167239 -2159.9717 0 551193 -2159.9717 -2159.9717 0.016227723 0.03674126 0.040034631 -0.028092722 -2159.9717 0 Loop time of 2.13191 on 1 procs for 956 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.94064676 -2159.97166487 -2159.97166487 Force two-norm initial, final = 10.496 0.000230522 Force max component initial, final = 10.2457 0.000150512 Final line search alpha, max atom move = 1 0.000150512 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 64.78 Neigh | 0.51874 | 0.51874 | 0.51874 | 0.0 | 24.33 Comm | 0.075336 | 0.075336 | 0.075336 | 0.0 | 3.53 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.05 Other | | 0.1555 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 366 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551193 -2159.5379 -2159.5379 603.68543 -243.57355 128.36533 1926.2645 -2159.5379 0 551200 -2159.5485 -2159.5485 60.174556 -50.471256 -33.294176 264.2891 -2159.5485 0 551300 -2159.5536 -2159.5536 5.5664533 -1.369267 7.6129646 10.455662 -2159.5536 0 551400 -2159.5537 -2159.5537 0.3837241 0.93402697 1.2923989 -1.0752535 -2159.5537 0 551500 -2159.5537 -2159.5537 -0.33930509 -1.2535301 -1.2288923 1.4645071 -2159.5537 0 551600 -2159.5537 -2159.5537 0.58732394 0.76545421 0.37705558 0.61946203 -2159.5537 0 551700 -2159.5537 -2159.5537 -0.24210571 -0.10591638 0.29996928 -0.92037002 -2159.5537 0 551751 -2159.5537 -2159.5537 -0.00071698273 -0.012766321 -0.0014027515 0.012018125 -2159.5537 0 Loop time of 1.61455 on 1 procs for 558 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 = -2159.53791804 -2159.55366528 -2159.55366528 Force two-norm initial, final = 7.43495 0.000344801 Force max component initial, final = 7.24206 6.77664e-05 Final line search alpha, max atom move = 1 6.77664e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 65.80 Neigh | 0.33178 | 0.33178 | 0.33178 | 0.0 | 20.55 Comm | 0.076 | 0.076 | 0.076 | 0.0 | 4.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.1436 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 280 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551751 -2159.2975 -2159.2975 390.75152 -96.170921 88.430743 1179.9947 -2159.2975 0 551800 -2159.3028 -2159.3028 -50.295574 59.773137 -73.439047 -137.22081 -2159.3028 0 551900 -2159.3033 -2159.3033 9.9337589 -29.133594 44.841394 14.093477 -2159.3033 0 552000 -2159.3034 -2159.3034 -0.17785989 -1.0919631 0.015829299 0.54255409 -2159.3034 0 552100 -2159.3034 -2159.3034 -0.18072598 -0.25052783 -0.26683904 -0.024811077 -2159.3034 0 552190 -2159.3034 -2159.3034 0.20118096 0.085625634 0.21827239 0.29964486 -2159.3034 0 Loop time of 1.56685 on 1 procs for 439 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 = -2159.29752795 -2159.30335239 -2159.30335239 Force two-norm initial, final = 4.53395 0.00152159 Force max component initial, final = 4.43713 0.00112676 Final line search alpha, max atom move = 1 0.00112676 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95853 | 0.95853 | 0.95853 | 0.0 | 61.18 Neigh | 0.41506 | 0.41506 | 0.41506 | 0.0 | 26.49 Comm | 0.066152 | 0.066152 | 0.066152 | 0.0 | 4.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.020534 | 0.020534 | 0.020534 | 0.0 | 1.31 Other | | 0.1065 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 261 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552190 -2159.2173 -2159.2173 129.21452 -31.291054 27.368832 391.56577 -2159.2173 0 552200 -2159.2177 -2159.2177 49.259711 -6.2565557 -7.3404207 161.37611 -2159.2177 0 552300 -2159.2179 -2159.2179 10.105843 14.50408 11.087235 4.7262155 -2159.2179 0 552400 -2159.2179 -2159.2179 -0.15529557 -0.015351662 -0.18535851 -0.26517654 -2159.2179 0 552500 -2159.2179 -2159.2179 -0.33297717 -0.43240228 -0.021011488 -0.54551775 -2159.2179 0 552600 -2159.2179 -2159.2179 -0.00072528113 -0.00050567462 0.0024084943 -0.0040786631 -2159.2179 0 552700 -2159.2179 -2159.2179 -0.0023065031 -0.0024110237 -0.00259628 -0.0019122056 -2159.2179 0 552800 -2159.2179 -2159.2179 -0.00056507236 -0.00075135822 -0.0013448024 0.00040094359 -2159.2179 0 552854 -2159.2179 -2159.2179 7.1586355e-05 -8.3619136e-05 -8.1564416e-05 0.00037994262 -2159.2179 0 Loop time of 1.88566 on 1 procs for 664 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 = -2159.21727185 -2159.2179429 -2159.2179429 Force two-norm initial, final = 1.50483 1.50128e-06 Force max component initial, final = 1.47257 1.42886e-06 Final line search alpha, max atom move = 1 1.42886e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 73.55 Neigh | 0.21396 | 0.21396 | 0.21396 | 0.0 | 11.35 Comm | 0.086774 | 0.086774 | 0.086774 | 0.0 | 4.60 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.04 Other | | 0.1972 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 172 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552854 -2159.2971 -2159.2971 -112.49456 42.102223 -18.292345 -361.29354 -2159.2971 0 552900 -2159.2976 -2159.2976 -20.386253 -49.539285 -14.070972 2.4514965 -2159.2976 0 553000 -2159.2977 -2159.2977 -15.40313 -5.0980944 -20.384865 -20.726429 -2159.2977 0 553100 -2159.2977 -2159.2977 -0.37536951 1.5056277 -1.201295 -1.4304413 -2159.2977 0 553200 -2159.2977 -2159.2977 -0.32892087 0.41393618 -0.75816423 -0.64253456 -2159.2977 0 553300 -2159.2977 -2159.2977 -0.011070328 -0.020245949 -0.019084162 0.0061191285 -2159.2977 0 553400 -2159.2977 -2159.2977 -0.0023982662 0.010205125 -0.0050567086 -0.012343215 -2159.2977 0 553500 -2159.2977 -2159.2977 1.5126423e-06 -0.00068870278 0.0010898264 -0.0003965857 -2159.2977 0 553535 -2159.2977 -2159.2977 -0.00010204853 -0.00016244912 -0.00037923566 0.00023553921 -2159.2977 0 Loop time of 1.21456 on 1 procs for 681 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 = -2159.29714522 -2159.2976999 -2159.2976999 Force two-norm initial, final = 1.39045 2.00856e-06 Force max component initial, final = 1.35877 1.42621e-06 Final line search alpha, max atom move = 1 1.42621e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81852 | 0.81852 | 0.81852 | 0.0 | 67.39 Neigh | 0.22063 | 0.22063 | 0.22063 | 0.0 | 18.17 Comm | 0.047729 | 0.047729 | 0.047729 | 0.0 | 3.93 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1267 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 212 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553535 -2159.5372 -2159.5372 -343.09194 117.47927 -71.740753 -1075.0143 -2159.5372 0 553600 -2159.5423 -2159.5423 24.081727 75.627041 20.230943 -23.612803 -2159.5423 0 553700 -2159.5425 -2159.5425 -3.0413806 -7.7087604 -3.0399942 1.6246127 -2159.5425 0 553800 -2159.5425 -2159.5425 0.11197258 0.34505599 -1.2772834 1.2681452 -2159.5425 0 553900 -2159.5425 -2159.5425 -0.35874645 -0.16162023 -0.49427271 -0.42034639 -2159.5425 0 554000 -2159.5425 -2159.5425 -0.02410599 0.03446771 -0.0048165846 -0.10196909 -2159.5425 0 554100 -2159.5425 -2159.5425 0.012241706 0.28786324 -0.25165462 0.00051650033 -2159.5425 0 554200 -2159.5425 -2159.5425 0.0066904308 0.039275429 0.12635378 -0.14555791 -2159.5425 0 554300 -2159.5425 -2159.5425 -0.018888303 0.10728573 -0.11277935 -0.051171293 -2159.5425 0 554316 -2159.5425 -2159.5425 0.014325573 0.027489037 0.018844436 -0.0033567542 -2159.5425 0 Loop time of 2.54446 on 1 procs for 781 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 = -2159.53724545 -2159.54246898 -2159.54246898 Force two-norm initial, final = 4.1411 0.000140882 Force max component initial, final = 4.04284 0.000103367 Final line search alpha, max atom move = 1 0.000103367 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8117 | 1.8117 | 1.8117 | 0.0 | 71.20 Neigh | 0.40615 | 0.40615 | 0.40615 | 0.0 | 15.96 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 4.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.2002 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 226 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554316 -2159.9389 -2159.9389 -563.3771 203.83321 -118.84801 -1775.1165 -2159.9389 0 554400 -2159.9532 -2159.9532 -106.76618 -19.943791 -127.30352 -173.05122 -2159.9532 0 554500 -2159.9535 -2159.9535 -1.6174768 0.79682714 -3.0679527 -2.581305 -2159.9535 0 554600 -2159.9535 -2159.9535 -1.8472546 -3.3613775 -0.6123168 -1.5680696 -2159.9535 0 554700 -2159.9535 -2159.9535 0.33157738 0.57483559 0.31665812 0.10323842 -2159.9535 0 554800 -2159.9535 -2159.9535 0.37472818 0.35770673 0.50323592 0.2632419 -2159.9535 0 554900 -2159.9535 -2159.9535 0.0052207604 0.0045918332 0.0063579333 0.0047125147 -2159.9535 0 555000 -2159.9535 -2159.9535 2.2290707e-05 1.6434996e-05 4.1896824e-05 8.5402998e-06 -2159.9535 0 555043 -2159.9535 -2159.9535 6.9062126e-05 6.841773e-05 7.0832546e-05 6.7936101e-05 -2159.9535 0 Loop time of 2.25001 on 1 procs for 727 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 = -2159.93894903 -2159.9534905 -2159.9534905 Force two-norm initial, final = 6.84216 4.50273e-07 Force max component initial, final = 6.67504 2.66313e-07 Final line search alpha, max atom move = 1 2.66313e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 63.77 Neigh | 0.49586 | 0.49586 | 0.49586 | 0.0 | 22.04 Comm | 0.086856 | 0.086856 | 0.086856 | 0.0 | 3.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03 Other | | 0.2315 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555043 -2160.505 -2160.505 -801.48253 246.74218 -177.90429 -2473.2855 -2160.505 0 555100 -2160.5322 -2160.5322 -4.0073813 -61.393569 75.308733 -25.937309 -2160.5322 0 555200 -2160.5334 -2160.5334 -10.509297 -16.923925 -23.780301 9.1763361 -2160.5334 0 555300 -2160.5336 -2160.5336 -16.879047 -11.162045 -13.593494 -25.881603 -2160.5336 0 555400 -2160.5336 -2160.5336 -0.30498991 -0.42099335 0.01160559 -0.50558197 -2160.5336 0 555500 -2160.5336 -2160.5336 -0.057753318 -0.066960714 -0.1110319 0.0047326579 -2160.5336 0 555600 -2160.5336 -2160.5336 0.11001055 0.13287074 0.030712511 0.1664484 -2160.5336 0 555700 -2160.5336 -2160.5336 -0.012224629 -0.040711133 0.074495111 -0.070457866 -2160.5336 0 555800 -2160.5336 -2160.5336 0.0046777921 0.00896389 0.0057979212 -0.00072843498 -2160.5336 0 555900 -2160.5336 -2160.5336 0.0055568347 0.00066623093 -0.0012339289 0.017238202 -2160.5336 0 556000 -2160.5336 -2160.5336 -0.00058739271 -0.0020882891 -8.7741191e-05 0.00041385219 -2160.5336 0 556034 -2160.5336 -2160.5336 0.0001103305 0.0033131848 -0.001589263 -0.0013929303 -2160.5336 0 Loop time of 3.02862 on 1 procs for 991 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 = -2160.50504636 -2160.53357011 -2160.53357011 Force two-norm initial, final = 9.51924 1.78548e-05 Force max component initial, final = 9.29879 1.24532e-05 Final line search alpha, max atom move = 1 1.24532e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0787 | 2.0787 | 2.0787 | 0.0 | 68.63 Neigh | 0.51044 | 0.51044 | 0.51044 | 0.0 | 16.85 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 4.36 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.04 Other | | 0.3059 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 342 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556034 -2161.2386 -2161.2386 -999.79613 309.34418 -211.59277 -3097.1398 -2161.2386 0 556100 -2161.2838 -2161.2838 23.855312 -52.681702 41.91174 82.335897 -2161.2838 0 556200 -2161.2849 -2161.2849 -47.967484 -5.7806744 -93.070516 -45.051261 -2161.2849 0 556300 -2161.2849 -2161.2849 0.75868726 10.398331 -3.2458006 -4.8764684 -2161.2849 0 556400 -2161.285 -2161.285 -2.3371938 -2.6552569 -3.027648 -1.3286764 -2161.285 0 556500 -2161.285 -2161.285 -0.61311463 -0.73397089 -0.96519837 -0.14017462 -2161.285 0 556600 -2161.285 -2161.285 0.56443508 1.1905507 0.54015862 -0.037404108 -2161.285 0 556700 -2161.285 -2161.285 0.028135872 0.14570735 0.12989526 -0.191195 -2161.285 0 556800 -2161.285 -2161.285 0.12974815 -0.29742399 0.43593879 0.25072965 -2161.285 0 556900 -2161.285 -2161.285 -0.015826074 -0.023573471 0.043403211 -0.067307961 -2161.285 0 557000 -2161.285 -2161.285 0.093959798 0.052284383 -0.1193463 0.34894131 -2161.285 0 557100 -2161.285 -2161.285 -0.0095295938 -0.011030551 -0.0064506958 -0.011107535 -2161.285 0 557200 -2161.285 -2161.285 -0.0039575205 -0.0087595172 0.0065701265 -0.0096831707 -2161.285 0 557300 -2161.285 -2161.285 -0.062200989 -0.091101051 -0.034484915 -0.061017001 -2161.285 0 557400 -2161.285 -2161.285 -0.0052169777 -0.0040711253 0.0038828316 -0.015462639 -2161.285 0 557500 -2161.285 -2161.285 0.0030611493 -0.00067449721 0.0035756012 0.0062823439 -2161.285 0 557581 -2161.285 -2161.285 -0.00021213554 -5.0409636e-05 -0.00055057439 -3.5422603e-05 -2161.285 0 Loop time of 4.07819 on 1 procs for 1547 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 = -2161.23863703 -2161.28495833 -2161.28495833 Force two-norm initial, final = 11.9198 2.28952e-06 Force max component initial, final = 11.6415 2.06891e-06 Final line search alpha, max atom move = 1 2.06891e-06 Iterations, force evaluations = 1547 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8865 | 2.8865 | 2.8865 | 0.0 | 70.78 Neigh | 0.72676 | 0.72676 | 0.72676 | 0.0 | 17.82 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 2.98 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.04 Other | | 0.3411 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 392 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557581 -2162.1382 -2162.1382 -1208.6825 333.1952 -261.66096 -3697.5818 -2162.1382 0 557600 -2162.1954 -2162.1954 152.87611 214.75341 225.56616 18.308773 -2162.1954 0 557700 -2162.2045 -2162.2045 52.501537 138.44469 -15.192057 34.251981 -2162.2045 0 557800 -2162.2053 -2162.2053 -9.3202595 8.1256469 25.356235 -61.442661 -2162.2053 0 557900 -2162.2053 -2162.2053 1.9995452 1.6764604 -1.1975977 5.5197728 -2162.2053 0 558000 -2162.2053 -2162.2053 -0.87810948 -1.6904787 0.37303412 -1.3168839 -2162.2053 0 558100 -2162.2053 -2162.2053 -0.12434738 -0.69548543 0.66036164 -0.33791834 -2162.2053 0 558200 -2162.2053 -2162.2053 -0.21210487 -0.27716022 -0.70692486 0.34777047 -2162.2053 0 558300 -2162.2053 -2162.2053 -0.34209793 -0.38046008 -0.71687223 0.071038503 -2162.2053 0 558400 -2162.2053 -2162.2053 -0.093934683 -0.17672183 0.10762307 -0.21270529 -2162.2053 0 558500 -2162.2053 -2162.2053 0.078301134 0.065053563 0.0065256489 0.16332419 -2162.2053 0 558600 -2162.2053 -2162.2053 0.051200017 -0.10862784 0.086710779 0.17551711 -2162.2053 0 558700 -2162.2053 -2162.2053 0.031651974 0.10853318 -0.0041472027 -0.0094300518 -2162.2053 0 558800 -2162.2053 -2162.2053 0.05116877 -0.01880557 0.060799799 0.11151208 -2162.2053 0 558900 -2162.2053 -2162.2053 0.023815844 -0.045684011 0.022805724 0.094325819 -2162.2053 0 559000 -2162.2053 -2162.2053 0.0019559849 -0.012362021 0.020437737 -0.002207761 -2162.2053 0 559100 -2162.2053 -2162.2053 -0.00053186533 -0.0016306371 -0.0010408081 0.0010758492 -2162.2053 0 559153 -2162.2053 -2162.2053 -3.181283e-05 -7.9402698e-06 -3.3613346e-05 -5.3884873e-05 -2162.2053 0 Loop time of 4.03114 on 1 procs for 1572 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 = -2162.13816852 -2162.20530493 -2162.20530493 Force two-norm initial, final = 14.2191 3.89485e-07 Force max component initial, final = 13.8941 2.02481e-07 Final line search alpha, max atom move = 1 2.02481e-07 Iterations, force evaluations = 1572 3144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9343 | 2.9343 | 2.9343 | 0.0 | 72.79 Neigh | 0.44892 | 0.44892 | 0.44892 | 0.0 | 11.14 Comm | 0.19965 | 0.19965 | 0.19965 | 0.0 | 4.95 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.04 Other | | 0.4461 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 402 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559153 -2163.1924 -2163.1924 -1374.1263 368.58333 -293.25881 -4197.7033 -2163.1924 0 559200 -2163.2767 -2163.2767 17.800112 -75.617805 98.852502 30.165639 -2163.2767 0 559300 -2163.2808 -2163.2808 -2.3601934 -2.7275586 -20.867629 16.514607 -2163.2808 0 559400 -2163.2811 -2163.2811 -0.69377913 -1.0844244 1.8833886 -2.8803016 -2163.2811 0 559500 -2163.2811 -2163.2811 6.8619052 -13.754953 32.369226 1.9714435 -2163.2811 0 559600 -2163.2811 -2163.2811 0.2367144 0.33085856 0.23929773 0.13998691 -2163.2811 0 559700 -2163.2811 -2163.2811 -0.12884789 -0.18690746 -0.1026127 -0.097023519 -2163.2811 0 559800 -2163.2811 -2163.2811 0.037258706 0.0088283836 0.09007496 0.012872774 -2163.2811 0 559900 -2163.2811 -2163.2811 0.10767644 0.038170134 0.26719086 0.017668311 -2163.2811 0 560000 -2163.2811 -2163.2811 0.025246654 0.057453083 0.011499204 0.0067876727 -2163.2811 0 560040 -2163.2811 -2163.2811 0.0086540934 -0.0058520945 0.023504105 0.0083102699 -2163.2811 0 Loop time of 2.60578 on 1 procs for 887 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 = -2163.19244084 -2163.28106927 -2163.28106927 Force two-norm initial, final = 16.1381 9.79379e-05 Force max component initial, final = 15.7676 8.82552e-05 Final line search alpha, max atom move = 1 8.82552e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 60.39 Neigh | 0.72567 | 0.72567 | 0.72567 | 0.0 | 27.85 Comm | 0.080017 | 0.080017 | 0.080017 | 0.0 | 3.07 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.2252 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560040 -2164.3751 -2164.3751 -1514.975 359.76841 -316.87689 -4587.8167 -2164.3751 0 560100 -2164.4772 -2164.4772 37.252328 -20.484956 -81.506564 213.7485 -2164.4772 0 560200 -2164.4823 -2164.4823 -113.72263 -170.60785 -103.84037 -66.719685 -2164.4823 0 560300 -2164.4825 -2164.4825 -0.44277591 -0.69624335 0.1348133 -0.76689766 -2164.4825 0 560400 -2164.4825 -2164.4825 -0.27443365 -0.8480752 -0.096692757 0.121467 -2164.4825 0 560500 -2164.4825 -2164.4825 2.7109095 3.4042495 4.0002561 0.72822297 -2164.4825 0 560600 -2164.4825 -2164.4825 -1.2893767 -3.0413864 -0.067356787 -0.75938701 -2164.4825 0 560700 -2164.4825 -2164.4825 -0.19201901 -0.14399502 -0.24732306 -0.18473894 -2164.4825 0 560800 -2164.4825 -2164.4825 0.0044880047 0.0016948599 0.0057857029 0.0059834513 -2164.4825 0 560900 -2164.4825 -2164.4825 6.1050902e-05 3.5611521e-06 -3.5090549e-05 0.0002146821 -2164.4825 0 561000 -2164.4825 -2164.4825 2.3927163e-06 -1.4978668e-05 1.5516102e-05 6.6407154e-06 -2164.4825 0 561082 -2164.4825 -2164.4825 1.5520631e-07 3.462285e-07 3.4845421e-07 -2.2906378e-07 -2164.4825 0 Loop time of 2.36139 on 1 procs for 1042 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 = -2164.37507993 -2164.48254017 -2164.48254017 Force two-norm initial, final = 17.6197 4.39055e-09 Force max component initial, final = 17.2259 1.30783e-09 Final line search alpha, max atom move = 1 1.30783e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 65.80 Neigh | 0.48203 | 0.48203 | 0.48203 | 0.0 | 20.41 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 5.42 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.05 Other | | 0.1962 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 452 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561082 -2165.6317 -2165.6317 -1548.2494 336.09177 -306.48046 -4674.3594 -2165.6317 0 561100 -2165.7295 -2165.7295 -59.717159 -53.851866 -50.403087 -74.896526 -2165.7295 0 561200 -2165.746 -2165.746 -176.71054 -182.4789 -133.54183 -214.1109 -2165.746 0 561300 -2165.7464 -2165.7464 -7.0003354 -18.466088 -17.211263 14.676344 -2165.7464 0 561400 -2165.7465 -2165.7465 -4.8884612 -6.1623101 2.107404 -10.610478 -2165.7465 0 561500 -2165.7465 -2165.7465 -1.6418669 -3.3329964 0.88531662 -2.477921 -2165.7465 0 561600 -2165.7465 -2165.7465 1.3912327 1.7909599 3.48914 -1.1064019 -2165.7465 0 561700 -2165.7465 -2165.7465 -0.049774355 -0.070714186 -0.011126299 -0.067482581 -2165.7465 0 561800 -2165.7465 -2165.7465 -0.26112398 -0.32163806 -0.26156734 -0.20016654 -2165.7465 0 561805 -2165.7465 -2165.7465 -0.024886942 -0.079968187 -0.014389689 0.019697049 -2165.7465 0 Loop time of 1.98657 on 1 procs for 723 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 = -2165.63170651 -2165.74649624 -2165.74649624 Force two-norm initial, final = 17.9441 0.000331511 Force max component initial, final = 17.5429 0.000299952 Final line search alpha, max atom move = 1 0.000299952 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 62.50 Neigh | 0.493 | 0.493 | 0.493 | 0.0 | 24.82 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 5.38 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.04 Other | | 0.144 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 420 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561805 -2166.8589 -2166.8589 -1484.4123 275.05783 -310.97344 -4417.3214 -2166.8589 0 561900 -2166.961 -2166.961 195.28571 123.44082 137.30222 325.11408 -2166.961 0 562000 -2166.9627 -2166.9627 26.835411 -1.3657503 4.7699275 77.102055 -2166.9627 0 562100 -2166.9628 -2166.9628 -4.369164 3.4118187 -12.154741 -4.36457 -2166.9628 0 562200 -2166.9629 -2166.9629 -4.3074089 -0.0032889197 -9.2147763 -3.7041616 -2166.9629 0 562300 -2166.9629 -2166.9629 -0.032157247 0.022784733 -0.22208012 0.10282365 -2166.9629 0 562400 -2166.9629 -2166.9629 -0.53884399 0.18967072 -0.14106254 -1.6651402 -2166.9629 0 562500 -2166.9629 -2166.9629 0.14062236 -0.1231951 0.18229011 0.36277206 -2166.9629 0 562600 -2166.9629 -2166.9629 -0.015842694 -0.031707848 -0.0083988348 -0.0074214005 -2166.9629 0 562700 -2166.9629 -2166.9629 -0.022283837 -0.015256342 -0.0079424365 -0.043652734 -2166.9629 0 562769 -2166.9629 -2166.9629 0.0093121502 0.019475643 0.0007258287 0.007734979 -2166.9629 0 Loop time of 2.45484 on 1 procs for 964 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 = -2166.85888794 -2166.96285535 -2166.96285535 Force two-norm initial, final = 16.9533 7.89986e-05 Force max component initial, final = 16.5709 7.302e-05 Final line search alpha, max atom move = 1 7.302e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 59.87 Neigh | 0.64656 | 0.64656 | 0.64656 | 0.0 | 26.34 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 4.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.04 Other | | 0.2175 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 422 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562769 -2167.8961 -2167.8961 -1263.8619 142.19682 -239.3275 -3694.455 -2167.8961 0 562800 -2167.9594 -2167.9594 27.029835 72.801685 94.421803 -86.133983 -2167.9594 0 562900 -2167.9666 -2167.9666 55.192482 -48.863465 57.453978 156.98693 -2167.9666 0 563000 -2167.9671 -2167.9671 -3.6495217 6.0154378 -10.853678 -6.1103254 -2167.9671 0 563100 -2167.9671 -2167.9671 0.73471674 1.3764465 0.8614228 -0.033719082 -2167.9671 0 563200 -2167.9671 -2167.9671 -0.29591057 -1.0352313 0.65573523 -0.50823566 -2167.9671 0 563300 -2167.9671 -2167.9671 0.1164322 0.10717048 -0.082650117 0.32477623 -2167.9671 0 563400 -2167.9671 -2167.9671 0.011665214 -0.67715661 0.19526294 0.51688931 -2167.9671 0 563500 -2167.9671 -2167.9671 -0.22941248 -0.23336443 -0.31652116 -0.13835186 -2167.9671 0 563600 -2167.9671 -2167.9671 0.016173769 -0.028923221 0.064434742 0.013009785 -2167.9671 0 563700 -2167.9671 -2167.9671 0.12215771 0.16491275 0.085080562 0.11647981 -2167.9671 0 563800 -2167.9671 -2167.9671 0.037466207 0.041198826 0.021048424 0.050151369 -2167.9671 0 563900 -2167.9671 -2167.9671 0.010032628 -0.019522534 -0.080120934 0.12974135 -2167.9671 0 564000 -2167.9671 -2167.9671 0.00068674261 -0.0032435186 -0.0017088406 0.007012587 -2167.9671 0 564100 -2167.9671 -2167.9671 0.00016917044 0.0001327097 0.00018353249 0.00019126914 -2167.9671 0 564140 -2167.9671 -2167.9671 3.9223658e-05 0.00031387777 -4.8229266e-05 -0.00014797753 -2167.9671 0 Loop time of 4.46873 on 1 procs for 1371 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 = -2167.89611502 -2167.96708856 -2167.96708856 Force two-norm initial, final = 14.1501 1.31629e-06 Force max component initial, final = 13.8535 1.17645e-06 Final line search alpha, max atom move = 1 1.17645e-06 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0718 | 3.0718 | 3.0718 | 0.0 | 68.74 Neigh | 0.79451 | 0.79451 | 0.79451 | 0.0 | 17.78 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 3.59 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.04 Other | | 0.4402 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 406 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564140 -2168.5425 -2168.5425 -760.37807 28.119441 -96.297174 -2212.9565 -2168.5425 0 564200 -2168.567 -2168.567 134.18511 71.997655 177.18598 153.37168 -2168.567 0 564300 -2168.5679 -2168.5679 -0.074438304 1.6380906 -2.4893882 0.62798274 -2168.5679 0 564400 -2168.5679 -2168.5679 -6.6096947 -8.1375931 -0.089455268 -11.602036 -2168.5679 0 564500 -2168.5679 -2168.5679 -0.59122038 0.026735608 -0.46981394 -1.3305828 -2168.5679 0 564600 -2168.568 -2168.568 0.017975717 -0.016586915 0.0022906482 0.068223419 -2168.568 0 564700 -2168.568 -2168.568 0.091036765 0.07555037 0.07188721 0.12567271 -2168.568 0 564705 -2168.568 -2168.568 -0.11208675 -0.14545742 -0.092928662 -0.097874175 -2168.568 0 Loop time of 1.59733 on 1 procs for 565 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 = -2168.54250292 -2168.56795046 -2168.56795046 Force two-norm initial, final = 8.46525 0.00075158 Force max component initial, final = 8.29545 0.000545116 Final line search alpha, max atom move = 1 0.000545116 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96617 | 0.96617 | 0.96617 | 0.0 | 60.49 Neigh | 0.41945 | 0.41945 | 0.41945 | 0.0 | 26.26 Comm | 0.072381 | 0.072381 | 0.072381 | 0.0 | 4.53 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1385 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 364 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564705 -2168.6267 -2168.6267 -72.64925 -103.37745 100.90189 -215.4722 -2168.6267 0 564800 -2168.6269 -2168.6269 -0.28519277 4.0408897 -0.95345699 -3.943011 -2168.6269 0 564900 -2168.6269 -2168.6269 -0.53208947 -1.3641581 1.8343854 -2.0664957 -2168.6269 0 565000 -2168.6269 -2168.6269 -0.35678075 -0.38995396 -0.11283489 -0.5675534 -2168.6269 0 565100 -2168.6269 -2168.6269 0.011421938 0.028835991 -0.020069877 0.025499699 -2168.6269 0 565200 -2168.6269 -2168.6269 -0.0059901937 -0.04679461 0.045493253 -0.016669224 -2168.6269 0 565300 -2168.6269 -2168.6269 -0.0029235966 0.0054229371 -0.0038223582 -0.010371369 -2168.6269 0 565400 -2168.6269 -2168.6269 -9.2754236e-05 5.3110265e-05 -4.0778853e-05 -0.00029059412 -2168.6269 0 565500 -2168.6269 -2168.6269 -1.0329321e-06 2.8778928e-06 -2.0358858e-05 1.4382169e-05 -2168.6269 0 565600 -2168.6269 -2168.6269 -8.9474713e-07 -5.3450719e-07 -1.3895886e-06 -7.6014561e-07 -2168.6269 0 565643 -2168.6269 -2168.6269 3.3912688e-08 3.8185527e-08 2.9628396e-08 3.3924141e-08 -2168.6269 0 Loop time of 2.7777 on 1 procs for 938 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 = -2168.62668723 -2168.62693229 -2168.62693229 Force two-norm initial, final = 0.986323 2.93087e-10 Force max component initial, final = 0.807562 1.43113e-10 Final line search alpha, max atom move = 1 1.43113e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0297 | 2.0297 | 2.0297 | 0.0 | 73.07 Neigh | 0.40049 | 0.40049 | 0.40049 | 0.0 | 14.42 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 3.94 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.04 Other | | 0.2368 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 208 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565643 -2168.1221 -2168.1221 639.51295 -285.66698 295.70721 1908.4986 -2168.1221 0 565700 -2168.1391 -2168.1391 124.71755 94.088537 -32.348859 312.41297 -2168.1391 0 565800 -2168.1398 -2168.1398 23.968115 2.1635085 12.223313 57.517523 -2168.1398 0 565900 -2168.1398 -2168.1398 0.63905946 0.34043701 0.94315246 0.6335889 -2168.1398 0 566000 -2168.1398 -2168.1398 -0.017460292 -0.0067348135 -0.0026654962 -0.042980567 -2168.1398 0 566100 -2168.1398 -2168.1398 -0.059470476 -0.1551234 0.20427288 -0.22756091 -2168.1398 0 566200 -2168.1398 -2168.1398 0.032918061 0.031269203 0.046153132 0.021331847 -2168.1398 0 566250 -2168.1398 -2168.1398 -0.0099433893 -0.06846189 -0.014062539 0.052694261 -2168.1398 0 Loop time of 1.26515 on 1 procs for 607 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 = -2168.12214649 -2168.13980629 -2168.13980629 Force two-norm initial, final = 7.45652 0.000338812 Force max component initial, final = 7.15268 0.000256645 Final line search alpha, max atom move = 1 0.000256645 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80885 | 0.80885 | 0.80885 | 0.0 | 63.93 Neigh | 0.30275 | 0.30275 | 0.30275 | 0.0 | 23.93 Comm | 0.051046 | 0.051046 | 0.051046 | 0.0 | 4.03 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.1016 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 268 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566250 -2167.1793 -2167.1793 1231.5261 -429.02523 451.84222 3671.7615 -2167.1793 0 566300 -2167.2372 -2167.2372 62.948022 186.54173 222.90384 -220.6015 -2167.2372 0 566400 -2167.2408 -2167.2408 -7.4131962 -21.358403 -5.5440518 4.6628657 -2167.2408 0 566500 -2167.2409 -2167.2409 0.3993701 -0.22587279 2.5938093 -1.1698262 -2167.2409 0 566600 -2167.2409 -2167.2409 0.4110083 -2.6505171 -2.9118171 6.7953591 -2167.2409 0 566700 -2167.2409 -2167.2409 0.38529997 0.10360201 -0.11631439 1.1686123 -2167.2409 0 566800 -2167.2409 -2167.2409 -0.99818757 -1.2585701 -0.2616012 -1.4743914 -2167.2409 0 566900 -2167.2409 -2167.2409 -0.036097528 0.18967019 -0.3515853 0.053622522 -2167.2409 0 566910 -2167.2409 -2167.2409 0.015767039 -0.12724147 0.12357248 0.050970104 -2167.2409 0 Loop time of 1.55153 on 1 procs for 660 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 = -2167.17928772 -2167.24093534 -2167.24093534 Force two-norm initial, final = 14.2279 0.000889514 Force max component initial, final = 13.7631 0.000477155 Final line search alpha, max atom move = 1 0.000477155 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99015 | 0.99015 | 0.99015 | 0.0 | 63.82 Neigh | 0.37245 | 0.37245 | 0.37245 | 0.0 | 24.01 Comm | 0.072013 | 0.072013 | 0.072013 | 0.0 | 4.64 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.116 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 337 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566910 -2166.0198 -2166.0198 1628.8316 -453.11437 543.95047 4795.6586 -2166.0198 0 567000 -2166.1171 -2166.1171 -9.9285046 6.9039078 -23.003964 -13.685458 -2166.1171 0 567100 -2166.1189 -2166.1189 1.777965 5.2338062 9.2994688 -9.19938 -2166.1189 0 567200 -2166.1189 -2166.1189 -7.9193146 -0.67614549 -8.1815462 -14.900252 -2166.1189 0 567300 -2166.1189 -2166.1189 -0.10886927 -0.22204902 -0.36182824 0.25726945 -2166.1189 0 567400 -2166.1189 -2166.1189 0.67104454 1.7299424 -0.63500426 0.91819547 -2166.1189 0 567500 -2166.1189 -2166.1189 0.056136953 -0.90257397 0.51220794 0.55877689 -2166.1189 0 567600 -2166.1189 -2166.1189 -0.082617307 -0.063534417 -0.027948503 -0.156369 -2166.1189 0 567700 -2166.1189 -2166.1189 -0.0005088208 0.0032346578 -0.0072147403 0.0024536201 -2166.1189 0 567800 -2166.1189 -2166.1189 0.030654943 0.0343018 0.04338484 0.01427819 -2166.1189 0 567900 -2166.1189 -2166.1189 0.0015078236 0.0014386026 0.00086454403 0.0022203242 -2166.1189 0 567913 -2166.1189 -2166.1189 -0.00094749794 -0.0037668923 -0.00055452285 0.0014789213 -2166.1189 0 Loop time of 2.18487 on 1 procs for 1003 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 = -2166.01978432 -2166.11893271 -2166.11893271 Force two-norm initial, final = 18.5141 1.72459e-05 Force max component initial, final = 17.9811 1.41312e-05 Final line search alpha, max atom move = 1 1.41312e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 63.77 Neigh | 0.48175 | 0.48175 | 0.48175 | 0.0 | 22.05 Comm | 0.087524 | 0.087524 | 0.087524 | 0.0 | 4.01 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.05 Other | | 0.2209 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 410 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567913 -2164.8265 -2164.8265 1713.0045 -542.10436 539.15012 5141.9678 -2164.8265 0 568000 -2164.9372 -2164.9372 -90.523593 -244.26618 32.07675 -59.381345 -2164.9372 0 568100 -2164.9381 -2164.9381 -4.3222808 -9.3647385 0.39328157 -3.9953854 -2164.9381 0 568200 -2164.9382 -2164.9382 0.61062637 0.84396954 0.2390259 0.74888366 -2164.9382 0 568300 -2164.9382 -2164.9382 1.3411343 4.8395077 -1.213133 0.39702828 -2164.9382 0 568400 -2164.9382 -2164.9382 -0.11060288 -0.16612694 -0.15421117 -0.011470546 -2164.9382 0 568500 -2164.9382 -2164.9382 -0.29971911 -0.27758417 -0.43488522 -0.18668794 -2164.9382 0 568600 -2164.9382 -2164.9382 -0.11653907 -0.096836036 -0.13968773 -0.11309345 -2164.9382 0 568700 -2164.9382 -2164.9382 0.0404761 0.049960888 0.010695491 0.060771922 -2164.9382 0 568800 -2164.9382 -2164.9382 0.005564264 0.023988068 -0.029010846 0.021715569 -2164.9382 0 568900 -2164.9382 -2164.9382 -0.0144538 0.018443931 -0.0098957162 -0.051909615 -2164.9382 0 568905 -2164.9382 -2164.9382 0.024681722 0.033627622 0.0098782161 0.030539327 -2164.9382 0 Loop time of 2.22653 on 1 procs for 992 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 = -2164.82653125 -2164.93820132 -2164.93820132 Force two-norm initial, final = 19.8567 0.000187503 Force max component initial, final = 19.2868 0.000126201 Final line search alpha, max atom move = 1 0.000126201 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 69.24 Neigh | 0.42282 | 0.42282 | 0.42282 | 0.0 | 18.99 Comm | 0.09405 | 0.09405 | 0.09405 | 0.0 | 4.22 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.05 Other | | 0.1666 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 345 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568905 -2163.7079 -2163.7079 1668.2305 -518.22605 501.24328 5021.6743 -2163.7079 0 569000 -2163.8111 -2163.8111 -35.14928 -214.12512 69.259283 39.417992 -2163.8111 0 569100 -2163.8122 -2163.8122 -34.470031 46.250784 -117.77514 -31.885733 -2163.8122 0 569200 -2163.8123 -2163.8123 0.57880094 1.3834731 -0.28113281 0.6340625 -2163.8123 0 569300 -2163.8123 -2163.8123 4.0083451 3.6874675 3.7222835 4.6152843 -2163.8123 0 569400 -2163.8123 -2163.8123 0.17056652 0.39979525 -0.20605533 0.31795963 -2163.8123 0 569500 -2163.8123 -2163.8123 0.48461986 0.019646097 0.013501456 1.420712 -2163.8123 0 569600 -2163.8123 -2163.8123 -0.079100255 -0.07575417 -0.049822548 -0.11172405 -2163.8123 0 569700 -2163.8123 -2163.8123 0.01293731 0.015929305 0.0059959534 0.01688667 -2163.8123 0 569800 -2163.8123 -2163.8123 -3.5636838e-05 2.9033103e-05 -6.3529805e-05 -7.2413811e-05 -2163.8123 0 569826 -2163.8123 -2163.8123 7.4959147e-05 0.00024182899 -0.00035241394 0.0003354624 -2163.8123 0 Loop time of 2.65114 on 1 procs for 921 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 = -2163.70789166 -2163.81232492 -2163.81232492 Force two-norm initial, final = 19.3746 2.04624e-06 Force max component initial, final = 18.8433 1.32286e-06 Final line search alpha, max atom move = 1 1.32286e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 58.42 Neigh | 0.74209 | 0.74209 | 0.74209 | 0.0 | 27.99 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 4.66 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.05 Other | | 0.2352 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 464 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569826 -2162.7228 -2162.7228 1487.3271 -492.52721 438.84896 4515.6597 -2162.7228 0 569900 -2162.8048 -2162.8048 -20.834868 -18.524366 -100.55286 56.572625 -2162.8048 0 570000 -2162.8074 -2162.8074 4.5845254 -27.012834 45.646735 -4.8803248 -2162.8074 0 570100 -2162.8074 -2162.8074 -4.6285596 2.3570712 -5.8431203 -10.39963 -2162.8074 0 570200 -2162.8074 -2162.8074 4.5342593 -2.7888446 1.5489082 14.842714 -2162.8074 0 570300 -2162.8074 -2162.8074 0.23981956 -0.80894702 0.38535179 1.1430539 -2162.8074 0 570400 -2162.8074 -2162.8074 0.10788975 -0.034780621 -0.41460291 0.77305277 -2162.8074 0 570500 -2162.8074 -2162.8074 -0.36531999 -0.096816873 -0.68343566 -0.31570744 -2162.8074 0 570600 -2162.8074 -2162.8074 -0.0051134536 -0.11811582 0.12812622 -0.025350754 -2162.8074 0 570700 -2162.8074 -2162.8074 -0.029611777 0.018261038 -0.002671548 -0.10442482 -2162.8074 0 570800 -2162.8074 -2162.8074 -0.0018235487 0.0086404647 -0.015499053 0.0013879425 -2162.8074 0 570846 -2162.8074 -2162.8074 -0.0091027451 -0.022210848 -0.038716656 0.033619268 -2162.8074 0 Loop time of 2.51319 on 1 procs for 1020 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 = -2162.72284824 -2162.80739731 -2162.80739731 Force two-norm initial, final = 17.4317 0.000236915 Force max component initial, final = 16.9515 0.000145388 Final line search alpha, max atom move = 1 0.000145388 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7509 | 1.7509 | 1.7509 | 0.0 | 69.67 Neigh | 0.45109 | 0.45109 | 0.45109 | 0.0 | 17.95 Comm | 0.097154 | 0.097154 | 0.097154 | 0.0 | 3.87 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.05 Other | | 0.2124 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570846 -2161.8933 -2161.8933 1266.4654 -424.50848 362.27736 3861.6272 -2161.8933 0 570900 -2161.953 -2161.953 0.74818462 11.429443 78.124583 -87.309472 -2161.953 0 571000 -2161.9548 -2161.9548 -7.3052695 -7.8372756 -9.8332105 -4.2453225 -2161.9548 0 571100 -2161.9552 -2161.9552 61.224473 72.294866 16.310701 95.067851 -2161.9552 0 571200 -2161.9552 -2161.9552 -1.8934809 -1.9538902 -2.6032549 -1.1232977 -2161.9552 0 571300 -2161.9552 -2161.9552 1.1940468 1.4575212 -0.27583097 2.4004502 -2161.9552 0 571400 -2161.9552 -2161.9552 0.0070894513 0.0025004928 0.0050125634 0.013755298 -2161.9552 0 571500 -2161.9552 -2161.9552 9.2947388e-05 0.00013706509 -0.00038021379 0.00052199087 -2161.9552 0 571600 -2161.9552 -2161.9552 1.1036747e-08 -6.8710378e-07 6.3194716e-07 8.826686e-08 -2161.9552 0 571615 -2161.9552 -2161.9552 3.7102362e-08 -5.6453558e-08 5.2364728e-08 1.1539592e-07 -2161.9552 0 Loop time of 2.06194 on 1 procs for 769 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 = -2161.89327762 -2161.95518344 -2161.95518344 Force two-norm initial, final = 14.9037 6.65064e-10 Force max component initial, final = 14.5018 4.33345e-10 Final line search alpha, max atom move = 1 4.33345e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 59.00 Neigh | 0.58301 | 0.58301 | 0.58301 | 0.0 | 28.27 Comm | 0.076986 | 0.076986 | 0.076986 | 0.0 | 3.73 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.04 Other | | 0.1843 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 426 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571615 -2161.2297 -2161.2297 1016.3667 -349.48582 288.64202 3109.944 -2161.2297 0 571700 -2161.2697 -2161.2697 125.81986 167.62997 127.06044 82.769182 -2161.2697 0 571800 -2161.2702 -2161.2702 7.5518156 -4.5571369 11.004754 16.20783 -2161.2702 0 571900 -2161.2702 -2161.2702 -4.3095259 -5.4305211 -5.0732467 -2.42481 -2161.2702 0 572000 -2161.2702 -2161.2702 -0.13707367 0.232588 -1.1278973 0.48408831 -2161.2702 0 572067 -2161.2702 -2161.2702 0.071304643 0.035295692 0.079468172 0.099150065 -2161.2702 0 Loop time of 1.33356 on 1 procs for 452 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 = -2161.22968807 -2161.27021157 -2161.27021157 Force two-norm initial, final = 12.0056 0.000864492 Force max component initial, final = 11.6828 0.000372463 Final line search alpha, max atom move = 1 0.000372463 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65581 | 0.65581 | 0.65581 | 0.0 | 49.18 Neigh | 0.54433 | 0.54433 | 0.54433 | 0.0 | 40.82 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 3.34 Output | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.18 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.04 Other | | 0.08595 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 342 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572067 -2160.7333 -2160.7333 773.61945 -273.03919 217.76632 2376.1312 -2160.7333 0 572100 -2160.7547 -2160.7547 -42.269815 -161.71397 -24.650474 59.555002 -2160.7547 0 572200 -2160.7565 -2160.7565 6.1490858 -3.8810059 6.7106214 15.617642 -2160.7565 0 572300 -2160.7565 -2160.7565 9.511385 10.448208 6.106402 11.979545 -2160.7565 0 572400 -2160.7566 -2160.7566 1.0518789 -0.52072492 2.6353661 1.0409957 -2160.7566 0 572500 -2160.7566 -2160.7566 -1.3380736 1.9807741 -4.1975143 -1.7974808 -2160.7566 0 572600 -2160.7566 -2160.7566 0.72214527 0.55352503 1.0821874 0.53072343 -2160.7566 0 572700 -2160.7566 -2160.7566 -0.11348563 0.32423506 -0.067707224 -0.59698471 -2160.7566 0 572800 -2160.7566 -2160.7566 -0.087930338 -0.086021084 -0.060562083 -0.11720785 -2160.7566 0 572866 -2160.7566 -2160.7566 -0.18933371 -0.42994235 -0.037211009 -0.10084779 -2160.7566 0 Loop time of 1.61277 on 1 procs for 799 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 = -2160.73331733 -2160.75656129 -2160.75656129 Force two-norm initial, final = 9.1693 0.00170656 Force max component initial, final = 8.9286 0.00161595 Final line search alpha, max atom move = 1 0.00161595 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 67.06 Neigh | 0.33609 | 0.33609 | 0.33609 | 0.0 | 20.84 Comm | 0.066138 | 0.066138 | 0.066138 | 0.0 | 4.10 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0018845 | 0.0018845 | 0.0018845 | 0.0 | 0.12 Other | | 0.127 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 332 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572866 -2160.4047 -2160.4047 498.50839 -205.14732 144.51815 1556.1544 -2160.4047 0 572900 -2160.4141 -2160.4141 7.0934277 -4.2892194 55.124883 -29.55538 -2160.4141 0 573000 -2160.4149 -2160.4149 -8.6857885 -23.893644 -14.282827 12.119106 -2160.4149 0 573100 -2160.415 -2160.415 -16.097941 -7.4264996 -21.659383 -19.207941 -2160.415 0 573200 -2160.415 -2160.415 -0.070042367 -0.025562005 -0.063079864 -0.12148523 -2160.415 0 573300 -2160.415 -2160.415 0.084574793 0.1383299 -0.73446046 0.84985494 -2160.415 0 573400 -2160.415 -2160.415 -0.011696363 -0.039999006 0.023648068 -0.018738151 -2160.415 0 573500 -2160.415 -2160.415 -0.012819078 -0.020565946 -0.041215435 0.023324146 -2160.415 0 573600 -2160.415 -2160.415 0.00033286079 -0.013957918 0.0045090685 0.010447432 -2160.415 0 573700 -2160.415 -2160.415 5.5383994e-05 3.4612934e-05 0.00022990595 -9.8366904e-05 -2160.415 0 573781 -2160.415 -2160.415 -9.87302e-05 -0.00012718055 -4.4086341e-05 -0.00012492371 -2160.415 0 Loop time of 2.19198 on 1 procs for 915 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 = -2160.40469336 -2160.41497964 -2160.41497964 Force two-norm initial, final = 6.01988 7.38678e-07 Force max component initial, final = 5.84868 4.78074e-07 Final line search alpha, max atom move = 1 4.78074e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 67.01 Neigh | 0.39402 | 0.39402 | 0.39402 | 0.0 | 17.98 Comm | 0.079818 | 0.079818 | 0.079818 | 0.0 | 3.64 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.05 Other | | 0.248 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 312 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573781 -2160.2411 -2160.2411 257.57553 -72.540307 69.761257 775.50564 -2160.2411 0 573800 -2160.2432 -2160.2432 -5.3399047 -2.0132658 0.12147617 -14.127924 -2160.2432 0 573900 -2160.2436 -2160.2436 -2.1375129 -3.0297943 -1.5613665 -1.8213781 -2160.2436 0 574000 -2160.2437 -2160.2437 -0.84222775 0.56979921 -1.4236042 -1.6728782 -2160.2437 0 574100 -2160.2437 -2160.2437 -0.60009637 -1.2838853 1.3002323 -1.8166361 -2160.2437 0 574200 -2160.2437 -2160.2437 0.038439318 -0.20738871 0.0026894964 0.32001717 -2160.2437 0 574300 -2160.2437 -2160.2437 0.03158042 0.12023512 0.10229294 -0.1277868 -2160.2437 0 574400 -2160.2437 -2160.2437 -0.0039718509 -0.0016815744 -0.0041591321 -0.0060748462 -2160.2437 0 574500 -2160.2437 -2160.2437 -9.3578051e-05 0.0026775721 0.0031922352 -0.0061505415 -2160.2437 0 574544 -2160.2437 -2160.2437 -1.8630071e-07 0.00030852014 0.00022833935 -0.00053741839 -2160.2437 0 Loop time of 1.54433 on 1 procs for 763 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 = -2160.24105057 -2160.24366044 -2160.24366044 Force two-norm initial, final = 2.9874 2.51057e-06 Force max component initial, final = 2.91509 2.02013e-06 Final line search alpha, max atom move = 1 2.02013e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0733 | 1.0733 | 1.0733 | 0.0 | 69.50 Neigh | 0.25245 | 0.25245 | 0.25245 | 0.0 | 16.35 Comm | 0.068584 | 0.068584 | 0.068584 | 0.0 | 4.44 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.07 Other | | 0.1488 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574544 -2160.2417 -2160.2417 -0.6746495 -7.4851521 7.0109221 -1.5497185 -2160.2417 0 574600 -2160.2417 -2160.2417 -0.1249733 0.019694493 -0.18913535 -0.20547903 -2160.2417 0 574700 -2160.2417 -2160.2417 0.0027201891 0.00041749003 0.0018078017 0.0059352755 -2160.2417 0 574800 -2160.2417 -2160.2417 0.00063281871 3.7519512e-05 0.0016952255 0.00016571113 -2160.2417 0 574900 -2160.2417 -2160.2417 5.5290791e-05 4.7311033e-05 7.8251069e-05 4.0310271e-05 -2160.2417 0 575000 -2160.2417 -2160.2417 9.9672709e-08 5.5186471e-07 -2.4032644e-07 -1.2520146e-08 -2160.2417 0 575048 -2160.2417 -2160.2417 -7.1521108e-08 1.9501943e-07 -1.1276404e-08 -3.9830635e-07 -2160.2417 0 Loop time of 1.49048 on 1 procs for 504 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 = -2160.2416956 -2160.24169619 -2160.24169619 Force two-norm initial, final = 0.0400712 1.82265e-09 Force max component initial, final = 0.0281384 1.49732e-09 Final line search alpha, max atom move = 1 1.49732e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 84.29 Neigh | 0.0049729 | 0.0049729 | 0.0049729 | 0.0 | 0.33 Comm | 0.05244 | 0.05244 | 0.05244 | 0.0 | 3.52 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.1759 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575048 -2160.4069 -2160.4069 -224.69306 107.61933 -63.512358 -718.18616 -2160.4069 0 575100 -2160.4091 -2160.4091 -8.3493101 -41.507505 -11.067623 27.527198 -2160.4091 0 575200 -2160.4092 -2160.4092 -4.1933838 -0.84248859 -8.7173574 -3.0203056 -2160.4092 0 575300 -2160.4092 -2160.4092 -0.8324145 -0.72216367 0.076622835 -1.8517027 -2160.4092 0 575400 -2160.4092 -2160.4092 -0.10345652 -0.12180259 -0.035352387 -0.15321459 -2160.4092 0 575500 -2160.4092 -2160.4092 0.17739551 1.3042123 -0.64946079 -0.12256499 -2160.4092 0 575600 -2160.4092 -2160.4092 -0.077009188 -0.1629549 -0.10316967 0.035097004 -2160.4092 0 575700 -2160.4092 -2160.4092 -0.06333516 -0.36596839 0.21568946 -0.039726542 -2160.4092 0 575800 -2160.4092 -2160.4092 -0.499307 -0.082108573 -0.0071562059 -1.4086562 -2160.4092 0 575900 -2160.4092 -2160.4092 -0.04198443 -0.046005825 -0.0036242898 -0.076323174 -2160.4092 0 576000 -2160.4092 -2160.4092 -0.0082449118 -0.0039480856 -0.029287297 0.0085006468 -2160.4092 0 576100 -2160.4092 -2160.4092 0.00053652629 0.00041928021 0.00043886076 0.00075143792 -2160.4092 0 576200 -2160.4092 -2160.4092 2.3527884e-06 1.7744125e-06 2.5880557e-06 2.6958969e-06 -2160.4092 0 576296 -2160.4092 -2160.4092 -8.3315923e-08 -1.7440422e-07 9.8583854e-08 -1.741274e-07 -2160.4092 0 Loop time of 2.31574 on 1 procs for 1248 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 = -2160.4068957 -2160.40923935 -2160.40923935 Force two-norm initial, final = 2.78503 1.03599e-09 Force max component initial, final = 2.69982 6.55575e-10 Final line search alpha, max atom move = 1 6.55575e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6749 | 1.6749 | 1.6749 | 0.0 | 72.32 Neigh | 0.32599 | 0.32599 | 0.32599 | 0.0 | 14.08 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 4.62 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.06 Other | | 0.2062 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576296 -2160.7373 -2160.7373 -474.90392 176.59445 -142.73587 -1458.5703 -2160.7373 0 576300 -2160.7403 -2160.7403 -59.077075 353.50874 1130.4892 -1661.2292 -2160.7403 0 576400 -2160.7468 -2160.7468 -110.6728 -56.416304 -77.853591 -197.74851 -2160.7468 0 576500 -2160.7469 -2160.7469 2.0418518 -4.8814301 2.9622616 8.0447239 -2160.7469 0 576600 -2160.7469 -2160.7469 0.035586907 -0.32040224 -0.030198304 0.45736127 -2160.7469 0 576689 -2160.7469 -2160.7469 0.06696535 0.11217991 0.032177741 0.056538395 -2160.7469 0 Loop time of 0.891469 on 1 procs for 393 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 = -2160.73726996 -2160.74688431 -2160.74688431 Force two-norm initial, final = 5.63683 0.000763144 Force max component initial, final = 5.48273 0.000421615 Final line search alpha, max atom move = 1 0.000421615 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4959 | 0.4959 | 0.4959 | 0.0 | 55.63 Neigh | 0.30434 | 0.30434 | 0.30434 | 0.0 | 34.14 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 3.91 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.05589 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 260 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576689 -2161.2341 -2161.2341 -690.04529 246.74485 -189.81902 -2127.0617 -2161.2341 0 576700 -2161.2514 -2161.2514 -70.603982 376.00915 -299.40821 -288.41288 -2161.2514 0 576800 -2161.2552 -2161.2552 -6.4930585 -10.614342 -2.3337917 -6.5310424 -2161.2552 0 576900 -2161.2555 -2161.2555 -4.6009766 -10.384243 -1.1601491 -2.2585382 -2161.2555 0 577000 -2161.2555 -2161.2555 -0.34471773 -0.9621395 0.99750363 -1.0695173 -2161.2555 0 577100 -2161.2555 -2161.2555 0.33991836 0.16797801 0.52455943 0.32721764 -2161.2555 0 577200 -2161.2555 -2161.2555 0.32330261 0.3807245 0.62530229 -0.036118961 -2161.2555 0 577300 -2161.2555 -2161.2555 0.26449302 0.18481872 0.15883331 0.44982702 -2161.2555 0 577400 -2161.2555 -2161.2555 0.054746503 0.053134175 0.033840904 0.077264429 -2161.2555 0 577500 -2161.2555 -2161.2555 0.0048508507 -0.0039235759 0.0010653921 0.017410736 -2161.2555 0 577502 -2161.2555 -2161.2555 0.0037448344 -0.052336583 0.080386199 -0.016815113 -2161.2555 0 Loop time of 1.49627 on 1 procs for 813 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 = -2161.23414451 -2161.25553363 -2161.25553363 Force two-norm initial, final = 8.21248 0.000367667 Force max component initial, final = 7.99445 0.000302069 Final line search alpha, max atom move = 1 0.000302069 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 68.99 Neigh | 0.27541 | 0.27541 | 0.27541 | 0.0 | 18.41 Comm | 0.057366 | 0.057366 | 0.057366 | 0.0 | 3.83 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1302 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 274 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577502 -2161.8984 -2161.8984 -910.42826 303.78213 -253.35691 -2781.71 -2161.8984 0 577600 -2161.9345 -2161.9345 93.234158 118.94067 35.908585 124.85322 -2161.9345 0 577700 -2161.9355 -2161.9355 0.71782375 -0.95053655 -14.114491 17.218498 -2161.9355 0 577800 -2161.9355 -2161.9355 -0.87084659 -5.0559656 -3.3615831 5.8050089 -2161.9355 0 577900 -2161.9355 -2161.9355 -1.103259 -1.3804864 1.3740925 -3.3033831 -2161.9355 0 578000 -2161.9355 -2161.9355 -0.44556233 -0.46179811 -0.52780293 -0.34708595 -2161.9355 0 578100 -2161.9355 -2161.9355 0.069136085 -0.052267699 0.32846959 -0.068793631 -2161.9355 0 578200 -2161.9355 -2161.9355 -0.032393202 -0.16385125 -0.0062538438 0.07292549 -2161.9355 0 578300 -2161.9355 -2161.9355 -0.030507914 -0.12901037 -0.046324932 0.083811565 -2161.9355 0 578400 -2161.9355 -2161.9355 -0.039491895 -0.033368778 -0.02458631 -0.060520596 -2161.9355 0 578488 -2161.9355 -2161.9355 0.002906774 0.011471063 0.010524133 -0.013274874 -2161.9355 0 Loop time of 3.43032 on 1 procs for 986 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 = -2161.89840802 -2161.93552625 -2161.93552625 Force two-norm initial, final = 10.7336 0.00014781 Force max component initial, final = 10.4527 4.98828e-05 Final line search alpha, max atom move = 1 4.98828e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3386 | 2.3386 | 2.3386 | 0.0 | 68.17 Neigh | 0.62284 | 0.62284 | 0.62284 | 0.0 | 18.16 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 5.67 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.04 Other | | 0.273 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 384 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578488 -2162.7276 -2162.7276 -1102.1729 379.14128 -307.37653 -3378.2834 -2162.7276 0 578500 -2162.773 -2162.773 48.492871 18.068168 -1.514348 128.92479 -2162.773 0 578600 -2162.7826 -2162.7826 -30.707024 -102.67497 11.821293 -1.2673922 -2162.7826 0 578700 -2162.7836 -2162.7836 -20.443469 -32.681881 10.310585 -38.959112 -2162.7836 0 578800 -2162.7836 -2162.7836 -0.65566454 -3.317638 1.6059721 -0.25532768 -2162.7836 0 578900 -2162.7836 -2162.7836 1.9698305 -1.550589 3.3613492 4.0987312 -2162.7836 0 579000 -2162.7836 -2162.7836 0.15317213 0.094096563 0.16937576 0.19604407 -2162.7836 0 579100 -2162.7836 -2162.7836 0.032019279 0.045240103 0.13137712 -0.080559391 -2162.7836 0 579114 -2162.7836 -2162.7836 0.035156254 0.01226551 -0.00015780824 0.093361062 -2162.7836 0 Loop time of 1.65233 on 1 procs for 626 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 = -2162.72762936 -2162.78360128 -2162.78360128 Force two-norm initial, final = 13.0391 0.00047458 Force max component initial, final = 12.691 0.000350729 Final line search alpha, max atom move = 1 0.000350729 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90173 | 0.90173 | 0.90173 | 0.0 | 54.57 Neigh | 0.55447 | 0.55447 | 0.55447 | 0.0 | 33.56 Comm | 0.076398 | 0.076398 | 0.076398 | 0.0 | 4.62 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.1188 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 432 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579114 -2163.7091 -2163.7091 -1267.398 419.13153 -353.04228 -3868.2834 -2163.7091 0 579200 -2163.7833 -2163.7833 27.680526 38.271326 17.614946 27.155306 -2163.7833 0 579300 -2163.7846 -2163.7846 16.679283 6.0488057 32.909636 11.079408 -2163.7846 0 579400 -2163.7846 -2163.7846 -0.12574257 -0.099475332 -1.4152861 1.1375337 -2163.7846 0 579500 -2163.7847 -2163.7847 0.77639797 0.91157719 1.0466639 0.37095283 -2163.7847 0 579600 -2163.7847 -2163.7847 -1.7460334 -2.1115043 1.6499366 -4.7765324 -2163.7847 0 579700 -2163.7847 -2163.7847 -1.1349774 0.9260565 -2.4257771 -1.9052117 -2163.7847 0 579800 -2163.7847 -2163.7847 0.014005572 -0.075915008 -0.0068844178 0.12481614 -2163.7847 0 579900 -2163.7847 -2163.7847 0.54765872 0.4715173 0.62236425 0.5490946 -2163.7847 0 580000 -2163.7847 -2163.7847 0.19956652 0.13211009 0.13126448 0.33532498 -2163.7847 0 580100 -2163.7847 -2163.7847 0.040932589 0.082897924 0.12223169 -0.082331845 -2163.7847 0 580133 -2163.7847 -2163.7847 -0.044476587 -0.1160158 0.01133294 -0.028746903 -2163.7847 0 Loop time of 2.42142 on 1 procs for 1019 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 = -2163.70913629 -2163.78465243 -2163.78465243 Force two-norm initial, final = 14.9264 0.000564111 Force max component initial, final = 14.5269 0.000435489 Final line search alpha, max atom move = 1 0.000435489 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5668 | 1.5668 | 1.5668 | 0.0 | 64.71 Neigh | 0.56841 | 0.56841 | 0.56841 | 0.0 | 23.47 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 4.35 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.05 Other | | 0.1794 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 382 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580133 -2164.8146 -2164.8146 -1405.9144 439.21093 -385.38308 -4271.571 -2164.8146 0 580200 -2164.9041 -2164.9041 93.005547 178.017 13.904765 87.094879 -2164.9041 0 580300 -2164.9071 -2164.9071 1.3017203 2.5202303 1.2626934 0.12223735 -2164.9071 0 580400 -2164.9072 -2164.9072 0.13384365 -0.63975787 -0.65934165 1.7006305 -2164.9072 0 580500 -2164.9072 -2164.9072 -1.1193962 -2.1743462 0.84306936 -2.0269118 -2164.9072 0 580600 -2164.9072 -2164.9072 0.2211496 0.22097877 0.23789625 0.20457377 -2164.9072 0 580700 -2164.9072 -2164.9072 -0.040280271 2.4241749 -1.3805103 -1.1645054 -2164.9072 0 580800 -2164.9072 -2164.9072 -0.41748997 -0.36400995 -0.35718157 -0.53127839 -2164.9072 0 580900 -2164.9072 -2164.9072 0.38383023 -0.52907638 1.9247318 -0.24416474 -2164.9072 0 581000 -2164.9072 -2164.9072 0.0066437529 0.042850772 0.0022079672 -0.02512748 -2164.9072 0 581100 -2164.9072 -2164.9072 -0.061169352 -0.058526962 -0.064133968 -0.060847127 -2164.9072 0 581200 -2164.9072 -2164.9072 0.00081847282 0.00094813636 0.0010152722 0.00049200989 -2164.9072 0 581300 -2164.9072 -2164.9072 -3.5352727e-06 -7.1035135e-06 -1.8179105e-05 1.46768e-05 -2164.9072 0 581400 -2164.9072 -2164.9072 4.1407602e-08 6.369843e-08 6.9234736e-08 -8.71036e-09 -2164.9072 0 581415 -2164.9072 -2164.9072 -3.1431476e-07 -4.2889209e-07 -9.4313134e-08 -4.1973906e-07 -2164.9072 0 Loop time of 2.53 on 1 procs for 1282 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 = -2164.81459338 -2164.90717653 -2164.90717653 Force two-norm initial, final = 16.4661 2.28767e-09 Force max component initial, final = 16.0354 1.60924e-09 Final line search alpha, max atom move = 1 1.60924e-09 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7107 | 1.7107 | 1.7107 | 0.0 | 67.62 Neigh | 0.45772 | 0.45772 | 0.45772 | 0.0 | 18.09 Comm | 0.11708 | 0.11708 | 0.11708 | 0.0 | 4.63 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.06 Other | | 0.2426 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 408 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581415 -2165.9873 -2165.9873 -1475.6967 423.16696 -457.38931 -4392.8676 -2165.9873 0 581500 -2166.0859 -2166.0859 -16.162984 -252.62486 102.1338 102.0021 -2166.0859 0 581600 -2166.0873 -2166.0873 28.505062 -3.4333586 58.469835 30.478708 -2166.0873 0 581700 -2166.0873 -2166.0873 -4.075969 -7.542223 -4.3630531 -0.32263081 -2166.0873 0 581800 -2166.0874 -2166.0874 -0.41113229 -0.58762561 -0.80810874 0.16233747 -2166.0874 0 581878 -2166.0874 -2166.0874 -0.018210814 -0.093715945 -0.067923468 0.10700697 -2166.0874 0 Loop time of 1.17784 on 1 procs for 463 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 = -2165.98734407 -2166.08735425 -2166.08735425 Force two-norm initial, final = 16.9452 0.000838983 Force max component initial, final = 16.4841 0.000401563 Final line search alpha, max atom move = 1 0.000401563 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64658 | 0.64658 | 0.64658 | 0.0 | 54.90 Neigh | 0.39493 | 0.39493 | 0.39493 | 0.0 | 33.53 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 4.65 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.08088 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 354 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581878 -2167.124 -2167.124 -1399.9953 398.76724 -475.1107 -4123.6425 -2167.124 0 581900 -2167.2034 -2167.2034 -795.04288 -478.94126 152.45219 -2058.6396 -2167.2034 0 582000 -2167.213 -2167.213 9.5043048 8.7024318 16.060359 3.7501235 -2167.213 0 582100 -2167.2136 -2167.2136 2.4715762 -2.9034379 0.99645933 9.3217073 -2167.2136 0 582200 -2167.2136 -2167.2136 -0.070063273 0.49672849 -0.18845277 -0.51846554 -2167.2136 0 582300 -2167.2136 -2167.2136 1.1628428 -4.6799972 7.0728969 1.0956287 -2167.2136 0 582400 -2167.2136 -2167.2136 0.012589116 0.058095434 0.017438109 -0.037766196 -2167.2136 0 582408 -2167.2136 -2167.2136 -0.004695779 -0.0053381445 -0.0040457965 -0.004703396 -2167.2136 0 Loop time of 1.24894 on 1 procs for 530 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 = -2167.12395621 -2167.21357517 -2167.21357517 Force two-norm initial, final = 15.9273 3.87e-05 Force max component initial, final = 15.4674 2.00124e-05 Final line search alpha, max atom move = 1 2.00124e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69832 | 0.69832 | 0.69832 | 0.0 | 55.91 Neigh | 0.40278 | 0.40278 | 0.40278 | 0.0 | 32.25 Comm | 0.054831 | 0.054831 | 0.054831 | 0.0 | 4.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.09224 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 384 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582408 -2168.0639 -2168.0639 -1137.9133 340.2274 -406.21074 -3347.7564 -2168.0639 0 582500 -2168.1214 -2168.1214 -40.660594 -113.9042 -56.655194 48.577617 -2168.1214 0 582600 -2168.1222 -2168.1222 -8.774629 -17.427833 -0.071367726 -8.8246864 -2168.1222 0 582700 -2168.1223 -2168.1223 1.4176015 0.17881514 2.4040909 1.6698986 -2168.1223 0 582800 -2168.1223 -2168.1223 0.077069062 0.63954088 -0.076161161 -0.33217253 -2168.1223 0 582900 -2168.1223 -2168.1223 0.050323331 -1.0720333 0.26126071 0.96174255 -2168.1223 0 583000 -2168.1223 -2168.1223 -0.2747796 -0.65418882 0.10325751 -0.27340749 -2168.1223 0 583100 -2168.1223 -2168.1223 -0.078651587 0.046834423 -0.00062508662 -0.2821641 -2168.1223 0 583200 -2168.1223 -2168.1223 -0.16491028 -0.21578192 -0.22641561 -0.052533307 -2168.1223 0 583300 -2168.1223 -2168.1223 -0.0069416224 -0.0049626022 -0.0022351301 -0.013627135 -2168.1223 0 583321 -2168.1223 -2168.1223 0.019369967 0.013165325 0.019293293 0.025651283 -2168.1223 0 Loop time of 1.79826 on 1 procs for 913 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 = -2168.0638549 -2168.12226803 -2168.12226803 Force two-norm initial, final = 12.9425 0.000148822 Force max component initial, final = 12.5524 9.61858e-05 Final line search alpha, max atom move = 1 9.61858e-05 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 67.07 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 20.48 Comm | 0.073564 | 0.073564 | 0.073564 | 0.0 | 4.09 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.06 Other | | 0.149 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 329 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583321 -2168.6065 -2168.6065 -623.82289 263.08176 -278.34165 -1856.2088 -2168.6065 0 583400 -2168.6241 -2168.6241 12.272282 -114.48501 34.057058 117.2448 -2168.6241 0 583500 -2168.6245 -2168.6245 -5.2543292 -17.226454 -5.5993599 7.0628258 -2168.6245 0 583600 -2168.6245 -2168.6245 -10.957069 -2.8138464 -3.0653814 -26.991978 -2168.6245 0 583700 -2168.6245 -2168.6245 -0.90395302 -0.11187933 -0.40221388 -2.1977658 -2168.6245 0 583800 -2168.6245 -2168.6245 -0.0058814676 0.056165362 -0.012460015 -0.06134975 -2168.6245 0 583900 -2168.6245 -2168.6245 0.042420712 -0.024199715 0.073253056 0.078208795 -2168.6245 0 583950 -2168.6245 -2168.6245 -0.017228326 -0.032327485 -0.025485294 0.0061278009 -2168.6245 0 Loop time of 1.68798 on 1 procs for 629 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 = -2168.6064848 -2168.62452699 -2168.62452699 Force two-norm initial, final = 7.23891 0.00016338 Force max component initial, final = 6.95777 0.000121145 Final line search alpha, max atom move = 1 0.000121145 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 64.27 Neigh | 0.37622 | 0.37622 | 0.37622 | 0.0 | 22.29 Comm | 0.098694 | 0.098694 | 0.098694 | 0.0 | 5.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.1273 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 340 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583950 -2168.5828 -2168.5828 56.295555 125.76163 -103.41826 146.54329 -2168.5828 0 584000 -2168.5829 -2168.5829 -14.305141 -13.230729 -11.048953 -18.635741 -2168.5829 0 584100 -2168.5829 -2168.5829 -1.3382061 -0.34892781 -2.449818 -1.2158724 -2168.5829 0 584200 -2168.5829 -2168.5829 0.60939894 1.292606 -0.18598754 0.72157833 -2168.5829 0 584300 -2168.5829 -2168.5829 0.037611594 0.13182655 -0.20894659 0.18995482 -2168.5829 0 584400 -2168.5829 -2168.5829 -0.002625255 -0.003266291 -0.0044494642 -0.00016001002 -2168.5829 0 584475 -2168.5829 -2168.5829 0.0020551243 0.0029246181 0.001050742 0.0021900127 -2168.5829 0 Loop time of 1.48307 on 1 procs for 525 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.58278247 -2168.58289263 -2168.58289263 Force two-norm initial, final = 0.828034 1.45059e-05 Force max component initial, final = 0.549215 1.09608e-05 Final line search alpha, max atom move = 1 1.09608e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92337 | 0.92337 | 0.92337 | 0.0 | 62.26 Neigh | 0.3682 | 0.3682 | 0.3682 | 0.0 | 24.83 Comm | 0.069174 | 0.069174 | 0.069174 | 0.0 | 4.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.1215 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584475 -2167.9711 -2167.9711 809.41264 -6.2815582 104.13494 2330.3845 -2167.9711 0 584500 -2167.9933 -2167.9933 35.344718 35.715098 39.598373 30.720685 -2167.9933 0 584600 -2167.9964 -2167.9964 7.0048818 12.128283 12.666747 -3.7803841 -2167.9964 0 584700 -2167.9965 -2167.9965 0.88640236 0.61307566 1.2267352 0.81939618 -2167.9965 0 584800 -2167.9965 -2167.9965 -0.58012392 -1.7980318 1.3192139 -1.2615539 -2167.9965 0 584900 -2167.9965 -2167.9965 -1.5967601 2.0692395 -3.7193991 -3.1401208 -2167.9965 0 585000 -2167.9965 -2167.9965 -0.017994937 0.0046886624 -0.019084409 -0.039589063 -2167.9965 0 585100 -2167.9965 -2167.9965 0.034089997 0.11598263 -0.047366366 0.033653727 -2167.9965 0 585200 -2167.9965 -2167.9965 -0.011331272 0.03160729 -0.043317037 -0.022284068 -2167.9965 0 585300 -2167.9965 -2167.9965 0.00038800232 0.0068055612 0.0018904057 -0.00753196 -2167.9965 0 585400 -2167.9965 -2167.9965 -7.5918995e-06 -0.00012138726 0.00013648233 -3.7870771e-05 -2167.9965 0 585450 -2167.9965 -2167.9965 6.810422e-08 -5.7483727e-08 -2.5400606e-08 2.8719699e-07 -2167.9965 0 Loop time of 2.44724 on 1 procs for 975 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 = -2167.97108745 -2167.99649323 -2167.99649323 Force two-norm initial, final = 8.91325 4.74118e-09 Force max component initial, final = 8.73392 1.36302e-09 Final line search alpha, max atom move = 1 1.36302e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.57 | 1.57 | 1.57 | 0.0 | 64.16 Neigh | 0.56818 | 0.56818 | 0.56818 | 0.0 | 23.22 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 4.41 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.05 Other | | 0.1998 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 396 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585450 -2166.9252 -2166.9252 1386.7669 -210.16011 269.8696 4100.5912 -2166.9252 0 585500 -2166.9967 -2166.9967 -39.508871 8.430743 -75.419421 -51.537934 -2166.9967 0 585600 -2167.0008 -2167.0008 -3.8731038 -10.888392 11.868879 -12.599799 -2167.0008 0 585700 -2167.0009 -2167.0009 -8.1908947 -1.5842875 -15.535752 -7.4526442 -2167.0009 0 585800 -2167.0009 -2167.0009 -3.1138946 -4.9427168 -3.1205277 -1.2784394 -2167.0009 0 585900 -2167.0009 -2167.0009 -1.3843114 0.30734462 -3.6164251 -0.84385373 -2167.0009 0 585903 -2167.0009 -2167.0009 0.077314538 -0.026771629 0.22998576 0.02872948 -2167.0009 0 Loop time of 1.18855 on 1 procs for 453 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 = -2166.92518857 -2167.00094981 -2167.00094981 Force two-norm initial, final = 15.7252 0.00126955 Force max component initial, final = 15.3713 0.000862343 Final line search alpha, max atom move = 1 0.000862343 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62788 | 0.62788 | 0.62788 | 0.0 | 52.83 Neigh | 0.40671 | 0.40671 | 0.40671 | 0.0 | 34.22 Comm | 0.052589 | 0.052589 | 0.052589 | 0.0 | 4.42 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.04 Other | | 0.1008 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 334 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585903 -2165.6711 -2165.6711 1749.3724 -319.44282 358.75426 5208.8057 -2165.6711 0 586000 -2165.7846 -2165.7846 100.32154 58.11801 -33.020471 275.86707 -2165.7846 0 586100 -2165.7874 -2165.7874 11.274652 4.8640737 59.436025 -30.476143 -2165.7874 0 586200 -2165.7876 -2165.7876 -1.1050237 -1.8400906 -0.42809502 -1.0468853 -2165.7876 0 586300 -2165.7876 -2165.7876 -0.19444647 -0.31442332 -0.49498369 0.22606762 -2165.7876 0 586400 -2165.7876 -2165.7876 0.0084267061 0.013515598 0.009725236 0.0020392848 -2165.7876 0 586500 -2165.7876 -2165.7876 -0.0016349489 -0.0050685494 0.00054354519 -0.00037984253 -2165.7876 0 586600 -2165.7876 -2165.7876 -1.0388064e-05 5.2656868e-05 -0.00013400248 5.0181423e-05 -2165.7876 0 586694 -2165.7876 -2165.7876 -2.4058217e-09 -5.2103719e-10 -2.347993e-09 -4.348435e-09 -2165.7876 0 Loop time of 1.74194 on 1 procs for 791 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 = -2165.67106909 -2165.78757848 -2165.78757848 Force two-norm initial, final = 19.9858 6.99373e-11 Force max component initial, final = 19.5317 1.6569e-11 Final line search alpha, max atom move = 1 1.6569e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 60.46 Neigh | 0.4417 | 0.4417 | 0.4417 | 0.0 | 25.36 Comm | 0.083876 | 0.083876 | 0.083876 | 0.0 | 4.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1622 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 350 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586694 -2164.3916 -2164.3916 1860.7172 -405.33609 401.54007 5585.9476 -2164.3916 0 586700 -2164.4796 -2164.4796 -1018.1419 -1894.2915 -1717.9607 557.82648 -2164.4796 0 586800 -2164.5207 -2164.5207 46.552415 30.44563 69.624399 39.587215 -2164.5207 0 586900 -2164.5215 -2164.5215 -5.1211608 -5.0745641 -11.78306 1.4941421 -2164.5215 0 587000 -2164.5216 -2164.5216 0.020772866 -0.17685597 0.78402651 -0.54485194 -2164.5216 0 587100 -2164.5216 -2164.5216 -0.15434788 -0.23183121 -0.16047949 -0.070732927 -2164.5216 0 587200 -2164.5216 -2164.5216 0.0032131782 0.0060765167 0.0057680067 -0.0022049887 -2164.5216 0 587300 -2164.5216 -2164.5216 0.0045889428 0.010478938 -0.0090174873 0.012305378 -2164.5216 0 587400 -2164.5216 -2164.5216 0.0018936173 0.0016055478 0.0021408819 0.0019344221 -2164.5216 0 587500 -2164.5216 -2164.5216 0.00014134635 2.3074034e-05 4.3470137e-05 0.00035749487 -2164.5216 0 587600 -2164.5216 -2164.5216 -1.3057968e-06 -1.1417431e-06 -1.523919e-06 -1.2517283e-06 -2164.5216 0 587700 -2164.5216 -2164.5216 -3.2877146e-08 1.1905143e-08 -1.2475632e-08 -9.8060949e-08 -2164.5216 0 587706 -2164.5216 -2164.5216 -3.2569057e-08 7.3259539e-08 -1.7388331e-07 2.9166017e-09 -2164.5216 0 Loop time of 1.79834 on 1 procs for 1012 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 = -2164.39161433 -2164.52163237 -2164.52163237 Force two-norm initial, final = 21.452 1.16757e-09 Force max component initial, final = 20.9545 6.52534e-10 Final line search alpha, max atom move = 1 6.52534e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 67.56 Neigh | 0.35547 | 0.35547 | 0.35547 | 0.0 | 19.77 Comm | 0.072062 | 0.072062 | 0.072062 | 0.0 | 4.01 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.1545 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 350 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587706 -2163.8898 -2163.8898 852.70382 196.84429 -210.97514 2572.2423 -2163.8898 0 587800 -2163.9181 -2163.9181 -225.17442 -142.45005 -431.71618 -101.35705 -2163.9181 0 587900 -2163.9187 -2163.9187 -9.5913726 6.0061763 -22.660276 -12.120018 -2163.9187 0 588000 -2163.9188 -2163.9188 -0.27376405 0.098751732 0.2799059 -1.1999498 -2163.9188 0 588100 -2163.9188 -2163.9188 -2.3206717 -1.7418786 -4.6821249 -0.53801146 -2163.9188 0 588200 -2163.9188 -2163.9188 -0.11829575 -0.66642656 0.059006031 0.25253328 -2163.9188 0 588300 -2163.9188 -2163.9188 -0.036823726 -0.20121438 -0.37412364 0.46486684 -2163.9188 0 588380 -2163.9188 -2163.9188 0.085842549 0.13431126 0.12709045 -0.0038740691 -2163.9188 0 Loop time of 1.36075 on 1 procs for 674 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 = -2163.88976751 -2163.91877349 -2163.91877349 Force two-norm initial, final = 9.88902 0.000695472 Force max component initial, final = 9.65354 0.000504172 Final line search alpha, max atom move = 1 0.000504172 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8518 | 0.8518 | 0.8518 | 0.0 | 62.60 Neigh | 0.33149 | 0.33149 | 0.33149 | 0.0 | 24.36 Comm | 0.066597 | 0.066597 | 0.066597 | 0.0 | 4.89 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.1099 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 311 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588380 -2162.5657 -2162.5657 1819.9441 -430.4481 304.97961 5585.3007 -2162.5657 0 588400 -2162.6743 -2162.6743 81.938271 -92.521873 104.9788 233.35789 -2162.6743 0 588500 -2162.692 -2162.692 -19.397375 -18.832512 29.808899 -69.168511 -2162.692 0 588600 -2162.693 -2162.693 0.54358415 -1.2057943 9.3920868 -6.5555401 -2162.693 0 588700 -2162.693 -2162.693 -2.0034041 0.35011667 -4.7168451 -1.6434839 -2162.693 0 588800 -2162.693 -2162.693 -2.4815274 -3.2412586 -1.23591 -2.9674137 -2162.693 0 588900 -2162.693 -2162.693 0.13423836 0.16377664 0.10629317 0.13264525 -2162.693 0 589000 -2162.693 -2162.693 0.34108692 0.16306188 0.50857718 0.35162168 -2162.693 0 589100 -2162.693 -2162.693 0.75540175 -0.23829775 0.73041006 1.7740929 -2162.693 0 589200 -2162.693 -2162.693 -0.056437986 -0.18608355 -0.019817113 0.036586701 -2162.693 0 589248 -2162.693 -2162.693 0.010120355 0.023809822 -0.052733614 0.059284857 -2162.693 0 Loop time of 2.77852 on 1 procs for 868 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 = -2162.56568421 -2162.69301978 -2162.69301978 Force two-norm initial, final = 21.4346 0.000472905 Force max component initial, final = 20.9661 0.000222534 Final line search alpha, max atom move = 1 0.000222534 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6207 | 1.6207 | 1.6207 | 0.0 | 58.33 Neigh | 0.75484 | 0.75484 | 0.75484 | 0.0 | 27.17 Comm | 0.11158 | 0.11158 | 0.11158 | 0.0 | 4.02 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.04 Other | | 0.29 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 422 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589248 -2161.5072 -2161.5072 1622.9979 -428.47764 295.94671 5001.5245 -2161.5072 0 589300 -2161.6045 -2161.6045 -91.998987 -750.83598 346.786 128.05302 -2161.6045 0 589400 -2161.6092 -2161.6092 -18.660781 -38.034885 5.2811218 -23.22858 -2161.6092 0 589500 -2161.6093 -2161.6093 -1.9216776 -1.0258352 -3.8726697 -0.86652788 -2161.6093 0 589600 -2161.6093 -2161.6093 -1.1462959 -3.625354 2.1960042 -2.0095379 -2161.6093 0 589700 -2161.6093 -2161.6093 0.14544599 0.071273698 0.20910161 0.15596265 -2161.6093 0 589800 -2161.6093 -2161.6093 0.4870038 0.052058727 1.7182799 -0.30932723 -2161.6093 0 589900 -2161.6093 -2161.6093 -0.0043649735 -0.0041899026 -0.0060771165 -0.0028279016 -2161.6093 0 589977 -2161.6093 -2161.6093 8.2168876e-05 8.2157885e-05 5.8718284e-05 0.00010563046 -2161.6093 0 Loop time of 2.02114 on 1 procs for 729 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 = -2161.50721596 -2161.609314 -2161.609314 Force two-norm initial, final = 19.214 1.30284e-06 Force max component initial, final = 18.7834 3.9669e-07 Final line search alpha, max atom move = 1 3.9669e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 59.44 Neigh | 0.56427 | 0.56427 | 0.56427 | 0.0 | 27.92 Comm | 0.081184 | 0.081184 | 0.081184 | 0.0 | 4.02 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1732 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 380 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589977 -2160.6148 -2160.6148 1400.0354 -387.62887 253.60085 4334.1343 -2160.6148 0 590000 -2160.6809 -2160.6809 8.2508529 36.170824 50.791882 -62.210148 -2160.6809 0 590100 -2160.6899 -2160.6899 16.374075 32.853978 1.7387802 14.529467 -2160.6899 0 590200 -2160.6904 -2160.6904 1.2170912 -1.6170398 2.5484954 2.7198181 -2160.6904 0 590300 -2160.6904 -2160.6904 -0.1692725 -0.86681579 3.5593099 -3.2003116 -2160.6904 0 590400 -2160.6904 -2160.6904 -0.056367008 -0.6049613 -1.2085189 1.6443792 -2160.6904 0 590500 -2160.6904 -2160.6904 -0.40440328 -1.2089578 -0.28398657 0.27973447 -2160.6904 0 590600 -2160.6904 -2160.6904 -0.3535162 -0.3435747 -0.35445115 -0.36252276 -2160.6904 0 590700 -2160.6904 -2160.6904 0.55209694 0.94850526 0.23370606 0.47407951 -2160.6904 0 590800 -2160.6904 -2160.6904 0.07210156 0.089973469 -0.0017517412 0.12808295 -2160.6904 0 590900 -2160.6904 -2160.6904 0.0057837621 -0.0078078615 0.027243365 -0.0020842174 -2160.6904 0 591000 -2160.6904 -2160.6904 0.00015977899 0.00011612179 -6.1262749e-05 0.00042447793 -2160.6904 0 591100 -2160.6904 -2160.6904 -1.3691718e-06 -5.8632139e-06 -6.4548458e-06 8.2105443e-06 -2160.6904 0 591108 -2160.6904 -2160.6904 -3.1429577e-08 -4.2981513e-08 -3.4766465e-08 -1.6540752e-08 -2160.6904 0 Loop time of 2.59281 on 1 procs for 1131 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 = -2160.61478867 -2160.69039017 -2160.69039017 Force two-norm initial, final = 16.6499 4.00213e-10 Force max component initial, final = 16.2839 1.61556e-10 Final line search alpha, max atom move = 1 1.61556e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7635 | 1.7635 | 1.7635 | 0.0 | 68.02 Neigh | 0.42191 | 0.42191 | 0.42191 | 0.0 | 16.27 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 4.13 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.06 Other | | 0.2984 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 376 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591108 -2159.8913 -2159.8913 1125.5127 -339.51904 199.40416 3516.6531 -2159.8913 0 591200 -2159.9414 -2159.9414 -79.631436 -15.175743 -93.390855 -130.32771 -2159.9414 0 591300 -2159.9421 -2159.9421 5.859987 5.7020924 6.9105062 4.9673625 -2159.9421 0 591400 -2159.9421 -2159.9421 1.4720859 1.6976991 5.565208 -2.8466493 -2159.9421 0 591500 -2159.9421 -2159.9421 -0.66773248 -2.0580119 0.49890277 -0.44408829 -2159.9421 0 591600 -2159.9421 -2159.9421 -0.070578165 -0.10782767 0.039399396 -0.14330622 -2159.9421 0 591700 -2159.9421 -2159.9421 0.02113387 0.013911579 0.07482573 -0.025335699 -2159.9421 0 591800 -2159.9421 -2159.9421 0.015031571 -0.012674047 0.037043757 0.020725004 -2159.9421 0 591900 -2159.9421 -2159.9421 0.058811772 0.0072513239 0.13134884 0.037835155 -2159.9421 0 592000 -2159.9421 -2159.9421 0.0011793213 -6.423233e-05 0.00057393507 0.0030282613 -2159.9421 0 592034 -2159.9421 -2159.9421 0.0004509407 0.0024557227 -0.00027443107 -0.00082846951 -2159.9421 0 Loop time of 2.45879 on 1 procs for 926 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 = -2159.8913332 -2159.9421121 -2159.9421121 Force two-norm initial, final = 13.5207 9.85097e-06 Force max component initial, final = 13.2174 9.2331e-06 Final line search alpha, max atom move = 1 9.2331e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 65.93 Neigh | 0.49344 | 0.49344 | 0.49344 | 0.0 | 20.07 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 4.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.05 Other | | 0.2241 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 360 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592034 -2159.3338 -2159.3338 864.65534 -271.15375 149.09608 2716.0237 -2159.3338 0 592100 -2159.3632 -2159.3632 159.00641 78.072139 236.38193 162.56516 -2159.3632 0 592200 -2159.3644 -2159.3644 -5.8641444 -0.58461441 3.0635583 -20.071377 -2159.3644 0 592300 -2159.3644 -2159.3644 3.7370891 9.3318542 5.9727975 -4.0933843 -2159.3644 0 592400 -2159.3644 -2159.3644 0.12682722 -1.5836367 -0.84220006 2.8063184 -2159.3644 0 592500 -2159.3644 -2159.3644 -0.50856437 -0.87004762 -0.21738621 -0.43825927 -2159.3644 0 592600 -2159.3644 -2159.3644 -0.39074298 -0.51869026 -0.41959831 -0.23394038 -2159.3644 0 592700 -2159.3644 -2159.3644 0.040069281 0.095917061 0.068410102 -0.04411932 -2159.3644 0 592800 -2159.3644 -2159.3644 -0.049552543 -0.089116939 0.0021250997 -0.061665789 -2159.3644 0 592900 -2159.3644 -2159.3644 0.048497663 0.078085939 0.0060094779 0.061397572 -2159.3644 0 593000 -2159.3644 -2159.3644 0.0012318132 -0.0050362301 0.01068932 -0.0019576501 -2159.3644 0 593051 -2159.3644 -2159.3644 0.00057802323 0.0095020582 -0.0038123759 -0.0039556126 -2159.3644 0 Loop time of 2.80948 on 1 procs for 1017 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 = -2159.3337566 -2159.36439597 -2159.36439597 Force two-norm initial, final = 10.4453 5.66745e-05 Force max component initial, final = 10.2114 3.57344e-05 Final line search alpha, max atom move = 1 3.57344e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9605 | 1.9605 | 1.9605 | 0.0 | 69.78 Neigh | 0.44274 | 0.44274 | 0.44274 | 0.0 | 15.76 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 4.16 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.05 Other | | 0.2877 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 354 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593051 -2158.9393 -2158.9393 594.94239 -232.64622 104.25289 1913.2205 -2158.9393 0 593100 -2158.9539 -2158.9539 -49.758439 -8.4886171 -71.940087 -68.846614 -2158.9539 0 593200 -2158.9547 -2158.9547 -2.689924 -3.0484167 -3.0678559 -1.9534995 -2158.9547 0 593300 -2158.9548 -2158.9548 -8.0514721 -2.2845152 -13.425258 -8.4446433 -2158.9548 0 593400 -2158.9548 -2158.9548 -0.6279057 -0.41821951 -0.64718417 -0.81831342 -2158.9548 0 593500 -2158.9548 -2158.9548 -0.057923382 -0.15613684 -0.12260564 0.10497234 -2158.9548 0 593600 -2158.9548 -2158.9548 0.036587874 0.11786273 0.12746532 -0.13556442 -2158.9548 0 593700 -2158.9548 -2158.9548 -0.0055799403 0.039536528 -0.0072326707 -0.049043678 -2158.9548 0 593716 -2158.9548 -2158.9548 -0.019230519 -0.023281323 -0.015489656 -0.018920577 -2158.9548 0 Loop time of 1.57189 on 1 procs for 665 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 = -2158.93933144 -2158.95479504 -2158.95479504 Force two-norm initial, final = 7.37563 0.000175645 Force max component initial, final = 7.19487 8.75689e-05 Final line search alpha, max atom move = 1 8.75689e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96291 | 0.96291 | 0.96291 | 0.0 | 61.26 Neigh | 0.39662 | 0.39662 | 0.39662 | 0.0 | 25.23 Comm | 0.080337 | 0.080337 | 0.080337 | 0.0 | 5.11 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.1311 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 289 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593716 -2158.7044 -2158.7044 384.32856 -89.237498 73.822528 1168.4007 -2158.7044 0 593800 -2158.71 -2158.71 -3.858896 -16.553656 -5.9984053 10.975373 -2158.71 0 593900 -2158.7101 -2158.7101 54.512466 76.354587 24.743489 62.439321 -2158.7101 0 594000 -2158.7101 -2158.7101 -0.66393247 0.2273983 -1.0361277 -1.183068 -2158.7101 0 594100 -2158.7101 -2158.7101 -0.29358509 -0.38177685 -0.064755624 -0.43422279 -2158.7101 0 594200 -2158.7101 -2158.7101 0.16568822 0.27060897 0.13111086 0.09534484 -2158.7101 0 594300 -2158.7101 -2158.7101 0.13103286 0.18015505 0.030497207 0.18244633 -2158.7101 0 594400 -2158.7101 -2158.7101 0.024753532 0.03524828 0.0068310677 0.032181249 -2158.7101 0 594415 -2158.7101 -2158.7101 -0.02040078 0.01126519 -0.037426175 -0.035041355 -2158.7101 0 Loop time of 1.45986 on 1 procs for 699 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 = -2158.70441479 -2158.71009652 -2158.71009652 Force two-norm initial, final = 4.48438 0.000247815 Force max component initial, final = 4.39466 0.000140784 Final line search alpha, max atom move = 1 0.000140784 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 60.75 Neigh | 0.40609 | 0.40609 | 0.40609 | 0.0 | 27.82 Comm | 0.048671 | 0.048671 | 0.048671 | 0.0 | 3.33 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1174 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 254 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594415 -2158.6272 -2158.6272 125.16234 -28.77973 21.983218 382.28353 -2158.6272 0 594500 -2158.6278 -2158.6278 0.37108156 -2.1998949 3.2942851 0.018854412 -2158.6278 0 594600 -2158.6278 -2158.6278 0.20472335 0.068598698 0.093150717 0.45242063 -2158.6278 0 594700 -2158.6278 -2158.6278 -0.12777191 -0.041832197 -0.23692705 -0.10455648 -2158.6278 0 594800 -2158.6278 -2158.6278 -0.12142057 -0.24247204 -0.023051369 -0.098738293 -2158.6278 0 594900 -2158.6278 -2158.6278 -0.0014538982 0.0016396199 0.00021496609 -0.0062162805 -2158.6278 0 595000 -2158.6278 -2158.6278 -0.00018269865 -0.00044199039 -0.00039710719 0.00029100163 -2158.6278 0 Loop time of 0.979481 on 1 procs for 585 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 = -2158.62719433 -2158.62783206 -2158.62783206 Force two-norm initial, final = 1.46765 3.20331e-06 Force max component initial, final = 1.43803 1.66269e-06 Final line search alpha, max atom move = 1 1.66269e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69139 | 0.69139 | 0.69139 | 0.0 | 70.59 Neigh | 0.16467 | 0.16467 | 0.16467 | 0.0 | 16.81 Comm | 0.037772 | 0.037772 | 0.037772 | 0.0 | 3.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.0849 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 172 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595000 -2158.7071 -2158.7071 -113.35391 41.093159 -14.413122 -366.74175 -2158.7071 0 595100 -2158.7076 -2158.7076 -3.9694936 16.358651 -12.123305 -16.143827 -2158.7076 0 595200 -2158.7076 -2158.7076 -1.4299827 -1.3094794 -1.1870093 -1.7934595 -2158.7076 0 595300 -2158.7076 -2158.7076 0.13547201 0.76937371 -0.52128566 0.15832798 -2158.7076 0 595400 -2158.7076 -2158.7076 0.061145217 -0.16767487 0.17888727 0.17222325 -2158.7076 0 595500 -2158.7076 -2158.7076 -0.23863237 0.024254598 -0.5751026 -0.1650491 -2158.7076 0 595600 -2158.7076 -2158.7076 0.027249989 -0.11309721 0.13356728 0.061279893 -2158.7076 0 595700 -2158.7076 -2158.7076 0.02507861 0.063985421 0.045568437 -0.034318027 -2158.7076 0 595800 -2158.7076 -2158.7076 -0.00052260484 0.00096871577 -0.0011411428 -0.0013953875 -2158.7076 0 595900 -2158.7076 -2158.7076 -0.0077629155 -0.010640254 -0.0073652785 -0.0052832141 -2158.7076 0 596000 -2158.7076 -2158.7076 -0.0021207025 -0.0014353186 0.0096488463 -0.014575635 -2158.7076 0 596065 -2158.7076 -2158.7076 0.00018037992 0.0035062433 0.00086315474 -0.0038282583 -2158.7076 0 Loop time of 1.88651 on 1 procs for 1065 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 = -2158.70707511 -2158.70764482 -2158.70764482 Force two-norm initial, final = 1.41016 2.2688e-05 Force max component initial, final = 1.37962 1.44012e-05 Final line search alpha, max atom move = 1 1.44012e-05 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 73.49 Neigh | 0.25913 | 0.25913 | 0.25913 | 0.0 | 13.74 Comm | 0.076442 | 0.076442 | 0.076442 | 0.0 | 4.05 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.06 Other | | 0.1632 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 194 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596065 -2158.9445 -2158.9445 -341.36951 112.56115 -59.333916 -1077.3358 -2158.9445 0 596100 -2158.9493 -2158.9493 -41.990837 -50.618605 -32.124428 -43.229477 -2158.9493 0 596200 -2158.9497 -2158.9497 -5.2489122 -14.38461 -32.893772 31.531645 -2158.9497 0 596300 -2158.9498 -2158.9498 2.9189848 2.132334 2.6686978 3.9559226 -2158.9498 0 596400 -2158.9498 -2158.9498 0.033474531 0.34666503 -0.016583779 -0.22965765 -2158.9498 0 596500 -2158.9498 -2158.9498 -0.0075858577 0.35108801 0.38374727 -0.75759285 -2158.9498 0 596600 -2158.9498 -2158.9498 0.32594264 0.5041604 0.10199728 0.37167023 -2158.9498 0 596700 -2158.9498 -2158.9498 -0.10047937 -0.066155011 -0.21843787 -0.016845215 -2158.9498 0 596735 -2158.9498 -2158.9498 0.13079371 0.045714004 0.1717109 0.17495622 -2158.9498 0 Loop time of 1.35656 on 1 procs for 670 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 = -2158.94454521 -2158.94977153 -2158.94977153 Force two-norm initial, final = 4.14546 0.00106237 Force max component initial, final = 4.0526 0.000658131 Final line search alpha, max atom move = 1 0.000658131 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89107 | 0.89107 | 0.89107 | 0.0 | 65.69 Neigh | 0.31315 | 0.31315 | 0.31315 | 0.0 | 23.08 Comm | 0.050715 | 0.050715 | 0.050715 | 0.0 | 3.74 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1007 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 306 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596735 -2159.3413 -2159.3413 -559.54983 194.88413 -97.716936 -1775.8167 -2159.3413 0 596800 -2159.3551 -2159.3551 2.4247606 31.874126 -13.914907 -10.684938 -2159.3551 0 596900 -2159.3557 -2159.3557 0.88934224 -4.4517862 1.2336816 5.8861313 -2159.3557 0 597000 -2159.3558 -2159.3558 3.1629371 3.5734247 5.4476517 0.46773496 -2159.3558 0 597100 -2159.3558 -2159.3558 -0.42166226 -0.55379505 -0.37500382 -0.33618791 -2159.3558 0 597200 -2159.3558 -2159.3558 0.010252579 0.15748517 0.038840765 -0.1655682 -2159.3558 0 597300 -2159.3558 -2159.3558 -0.26562802 -0.20690165 -0.29894532 -0.29103709 -2159.3558 0 597400 -2159.3558 -2159.3558 -0.17313083 -0.081866569 -0.23786967 -0.19965626 -2159.3558 0 597500 -2159.3558 -2159.3558 0.022253444 0.022359852 0.0050656329 0.039334847 -2159.3558 0 597600 -2159.3558 -2159.3558 0.00036710253 -0.00092528649 0.0026218916 -0.00059529752 -2159.3558 0 597700 -2159.3558 -2159.3558 -1.1124134e-05 -8.7515732e-05 -4.1502214e-05 9.5645544e-05 -2159.3558 0 597800 -2159.3558 -2159.3558 -7.8329488e-08 2.625997e-05 4.9678495e-05 -7.6173453e-05 -2159.3558 0 597887 -2159.3558 -2159.3558 2.086387e-07 1.9414391e-07 2.0719175e-07 2.2458044e-07 -2159.3558 0 Loop time of 2.40707 on 1 procs for 1152 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 = -2159.34126327 -2159.35576331 -2159.35576331 Force two-norm initial, final = 6.83683 2.05023e-09 Force max component initial, final = 6.67937 8.44715e-10 Final line search alpha, max atom move = 1 8.44715e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 70.56 Neigh | 0.39621 | 0.39621 | 0.39621 | 0.0 | 16.46 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 3.97 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.06 Other | | 0.2152 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 358 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597887 -2159.9008 -2159.9008 -782.94511 238.39767 -132.123 -2455.11 -2159.9008 0 597900 -2159.9237 -2159.9237 57.116021 83.13451 12.687862 75.52569 -2159.9237 0 598000 -2159.9288 -2159.9288 98.62936 186.14453 88.936899 20.806646 -2159.9288 0 598100 -2159.9291 -2159.9291 -0.14489725 -2.1661967 -0.83381709 2.565322 -2159.9291 0 598200 -2159.9291 -2159.9291 -0.32380576 -0.45033426 -0.21412952 -0.30695351 -2159.9291 0 598300 -2159.9291 -2159.9291 -1.1194855 -0.74959969 0.91861345 -3.5274703 -2159.9291 0 598400 -2159.9291 -2159.9291 -0.048718583 -0.033020818 -0.059673545 -0.053461386 -2159.9291 0 598493 -2159.9291 -2159.9291 0.021624487 0.027547943 0.019208324 0.018117195 -2159.9291 0 Loop time of 1.46338 on 1 procs for 606 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 = -2159.90080564 -2159.92910201 -2159.92910201 Force two-norm initial, final = 9.43938 0.000172015 Force max component initial, final = 9.23279 0.00010357 Final line search alpha, max atom move = 1 0.00010357 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84009 | 0.84009 | 0.84009 | 0.0 | 57.41 Neigh | 0.44774 | 0.44774 | 0.44774 | 0.0 | 30.60 Comm | 0.060982 | 0.060982 | 0.060982 | 0.0 | 4.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.1136 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 349 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598493 -2160.6268 -2160.6268 -1009.8907 285.73096 -189.32479 -3126.0784 -2160.6268 0 598500 -2160.6576 -2160.6576 -98.801166 -97.72324 -104.31486 -94.365402 -2160.6576 0 598600 -2160.6726 -2160.6726 -22.859464 -68.864679 18.514287 -18.228 -2160.6726 0 598700 -2160.6732 -2160.6732 -27.156143 -32.928221 -17.51272 -31.027488 -2160.6732 0 598800 -2160.6733 -2160.6733 -2.1725372 10.032315 -11.246004 -5.3039225 -2160.6733 0 598900 -2160.6733 -2160.6733 -0.96690235 -4.5386232 -0.33668174 1.9745978 -2160.6733 0 599000 -2160.6733 -2160.6733 -0.40418696 -1.1771715 -0.53352231 0.49813296 -2160.6733 0 599071 -2160.6733 -2160.6733 0.35138845 0.31169552 0.41136589 0.33110394 -2160.6733 0 Loop time of 2.20008 on 1 procs for 578 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 = -2160.62677244 -2160.67325917 -2160.67325917 Force two-norm initial, final = 12.0146 0.00238093 Force max component initial, final = 11.7532 0.00154619 Final line search alpha, max atom move = 1 0.00154619 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 56.59 Neigh | 0.75516 | 0.75516 | 0.75516 | 0.0 | 34.32 Comm | 0.059849 | 0.059849 | 0.059849 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.03 Other | | 0.1393 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 388 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599071 -2161.5205 -2161.5205 -1208.2814 309.42454 -214.04405 -3720.2246 -2161.5205 0 599100 -2161.5827 -2161.5827 -266.18341 -1137.848 -206.95923 546.25702 -2161.5827 0 599200 -2161.5878 -2161.5878 26.905063 -24.505119 44.959016 60.261292 -2161.5878 0 599300 -2161.5885 -2161.5885 -17.647832 -19.23326 2.523205 -36.233442 -2161.5885 0 599400 -2161.5885 -2161.5885 -5.3368995 16.366026 -10.880458 -21.496266 -2161.5885 0 599500 -2161.5885 -2161.5885 -3.9985618 0.97536187 -12.980329 0.0092817317 -2161.5885 0 599600 -2161.5885 -2161.5885 -1.0151018 2.1744748 -0.26716845 -4.9526118 -2161.5885 0 599700 -2161.5885 -2161.5885 0.015279391 0.085445598 -0.1427857 0.10317828 -2161.5885 0 599800 -2161.5885 -2161.5885 0.0025130737 0.04552491 0.0077755204 -0.045761209 -2161.5885 0 599900 -2161.5885 -2161.5885 0.0045252937 0.021245432 -0.011341969 0.0036724178 -2161.5885 0 600000 -2161.5885 -2161.5885 0.0021460948 -0.0011600178 0.0032439952 0.0043543072 -2161.5885 0 600100 -2161.5885 -2161.5885 0.00094668031 -0.002155014 0.010883347 -0.0058882925 -2161.5885 0 600200 -2161.5885 -2161.5885 7.345769e-05 -0.00023672982 0.00031964484 0.00013745805 -2161.5885 0 600230 -2161.5885 -2161.5885 2.1313623e-07 -3.1219505e-06 2.7582866e-06 1.0030727e-06 -2161.5885 0 Loop time of 2.88939 on 1 procs for 1159 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 = -2161.52049371 -2161.58853703 -2161.58853703 Force two-norm initial, final = 14.2871 1.8727e-08 Force max component initial, final = 13.9827 1.1729e-08 Final line search alpha, max atom move = 1 1.1729e-08 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8807 | 1.8807 | 1.8807 | 0.0 | 65.09 Neigh | 0.67931 | 0.67931 | 0.67931 | 0.0 | 23.51 Comm | 0.088555 | 0.088555 | 0.088555 | 0.0 | 3.06 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.05 Other | | 0.2392 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 503 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600230 -2162.5771 -2162.5771 -1389.5455 335.11341 -248.87291 -4254.8771 -2162.5771 0 600300 -2162.6645 -2162.6645 86.409304 99.205124 89.72428 70.298508 -2162.6645 0 600400 -2162.6674 -2162.6674 -21.055446 -11.409064 -57.160312 5.4030364 -2162.6674 0 600500 -2162.6678 -2162.6678 1.3645444 0.94183653 2.3896975 0.76209925 -2162.6678 0 600600 -2162.6678 -2162.6678 3.9688954 0.73290689 3.3536432 7.8201362 -2162.6678 0 600700 -2162.6678 -2162.6678 4.4095742 10.489412 7.4080112 -4.6687003 -2162.6678 0 600800 -2162.6678 -2162.6678 1.8057301 0.99033527 0.59475965 3.8320953 -2162.6678 0 600900 -2162.6678 -2162.6678 -0.10957099 -0.27299102 -0.15219038 0.096468427 -2162.6678 0 601000 -2162.6678 -2162.6678 -0.0010889102 0.061158813 -0.01342719 -0.050998354 -2162.6678 0 601100 -2162.6678 -2162.6678 -0.004752112 -0.022894777 -0.0034664933 0.012104934 -2162.6678 0 601154 -2162.6678 -2162.6678 -0.020988701 -0.0055563304 -0.020258931 -0.03715084 -2162.6678 0 Loop time of 2.35285 on 1 procs for 924 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 = -2162.57706345 -2162.66777838 -2162.66777838 Force two-norm initial, final = 16.3352 0.000161016 Force max component initial, final = 15.9862 0.000139584 Final line search alpha, max atom move = 1 0.000139584 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 54.55 Neigh | 0.70199 | 0.70199 | 0.70199 | 0.0 | 29.84 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 5.62 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.05 Other | | 0.2338 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 484 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601154 -2163.7758 -2163.7758 -1562.8832 309.55488 -274.39832 -4723.8063 -2163.7758 0 601200 -2163.8807 -2163.8807 -77.868565 -195.68696 -0.55670891 -37.362025 -2163.8807 0 601300 -2163.8882 -2163.8882 7.1224556 11.813632 9.5254514 0.028283114 -2163.8882 0 601400 -2163.8883 -2163.8883 0.64219138 -0.012254734 1.9609773 -0.022148413 -2163.8883 0 601500 -2163.8883 -2163.8883 0.84634996 5.8121227 -0.83269279 -2.44038 -2163.8883 0 601600 -2163.8883 -2163.8883 1.0011141 0.64717045 0.90425504 1.4519167 -2163.8883 0 601700 -2163.8883 -2163.8883 0.13780326 0.18409061 0.16811734 0.061201818 -2163.8883 0 601800 -2163.8883 -2163.8883 -0.062339932 -0.054661649 -0.072620143 -0.059738006 -2163.8883 0 601900 -2163.8883 -2163.8883 7.9801371e-05 -0.00050916343 -0.00058793128 0.0013364988 -2163.8883 0 602000 -2163.8883 -2163.8883 0.0022720224 0.0037300487 0.0020942914 0.00099172709 -2163.8883 0 602100 -2163.8883 -2163.8883 0.00022910001 -0.0012917484 -0.00069126941 0.0026703178 -2163.8883 0 602173 -2163.8883 -2163.8883 -2.464197e-05 -1.0540018e-05 5.6896452e-06 -6.9075536e-05 -2163.8883 0 Loop time of 2.03589 on 1 procs for 1019 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 = -2163.77581574 -2163.8883223 -2163.8883223 Force two-norm initial, final = 18.1114 9.67132e-07 Force max component initial, final = 17.7406 2.59427e-07 Final line search alpha, max atom move = 1 2.59427e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 63.46 Neigh | 0.47657 | 0.47657 | 0.47657 | 0.0 | 23.41 Comm | 0.08936 | 0.08936 | 0.08936 | 0.0 | 4.39 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.05 Other | | 0.1767 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 368 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602173 -2165.0747 -2165.0747 -1599.7844 298.96763 -249.39525 -4848.9255 -2165.0747 0 602200 -2165.1845 -2165.1845 -344.97107 85.970264 -223.12155 -897.76192 -2165.1845 0 602300 -2165.1976 -2165.1976 92.363105 121.63648 98.059568 57.393262 -2165.1976 0 602400 -2165.1989 -2165.1989 23.572088 70.250735 -37.09475 37.560279 -2165.1989 0 602500 -2165.199 -2165.199 -1.0139344 -7.9633977 20.21656 -15.294966 -2165.199 0 602600 -2165.1991 -2165.1991 1.9139297 3.3308095 11.187399 -8.7764195 -2165.1991 0 602700 -2165.1991 -2165.1991 -0.52263012 -3.3271105 5.3262717 -3.5670515 -2165.1991 0 602800 -2165.1991 -2165.1991 -0.082446533 -0.014264849 -0.068516497 -0.16455825 -2165.1991 0 602900 -2165.1991 -2165.1991 -0.26288338 -0.2121192 -0.3617545 -0.21477643 -2165.1991 0 603000 -2165.1991 -2165.1991 -0.041222623 -0.078250376 -0.10217181 0.056754317 -2165.1991 0 603100 -2165.1991 -2165.1991 0.071243665 0.21073027 -0.14407279 0.14707351 -2165.1991 0 603200 -2165.1991 -2165.1991 0.13563976 0.12476358 0.061169604 0.2209861 -2165.1991 0 603300 -2165.1991 -2165.1991 -0.039089872 0.077960768 -0.12363957 -0.071590818 -2165.1991 0 603400 -2165.1991 -2165.1991 -0.036711011 -0.027616846 0.019909212 -0.1024254 -2165.1991 0 603465 -2165.1991 -2165.1991 0.0085364633 0.014306302 -7.5185439e-05 0.011378273 -2165.1991 0 Loop time of 2.42906 on 1 procs for 1292 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 = -2165.0746689 -2165.19907739 -2165.19907739 Force two-norm initial, final = 18.5906 9.91259e-05 Force max component initial, final = 18.202 5.36719e-05 Final line search alpha, max atom move = 1 5.36719e-05 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 64.70 Neigh | 0.56407 | 0.56407 | 0.56407 | 0.0 | 23.22 Comm | 0.096762 | 0.096762 | 0.096762 | 0.0 | 3.98 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.06 Other | | 0.1948 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 580 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603465 -2166.3862 -2166.3862 -1595.0687 200.52026 -215.43002 -4770.2964 -2166.3862 0 603500 -2166.4965 -2166.4965 -329.89329 -447.79622 -478.16111 -63.722546 -2166.4965 0 603600 -2166.5058 -2166.5058 25.050015 150.38166 -152.48901 77.257394 -2166.5058 0 603700 -2166.5068 -2166.5068 -18.199661 23.934078 -34.870895 -43.662165 -2166.5068 0 603800 -2166.507 -2166.507 -8.1465015 -10.364017 -11.873062 -2.2024252 -2166.507 0 603900 -2166.507 -2166.507 0.12011836 -1.7334798 1.6935907 0.40024419 -2166.507 0 604000 -2166.507 -2166.507 0.25240398 0.21681844 0.18915529 0.35123822 -2166.507 0 604100 -2166.507 -2166.507 1.5079911 0.17919423 1.3710726 2.9737066 -2166.507 0 604200 -2166.507 -2166.507 -0.57256928 -0.52493819 -1.2838747 0.091105066 -2166.507 0 604300 -2166.507 -2166.507 -0.098279834 -0.8466187 -0.49951573 1.0512949 -2166.507 0 604400 -2166.507 -2166.507 0.058582898 0.070496991 0.0060425302 0.099209172 -2166.507 0 604500 -2166.507 -2166.507 -0.091657908 0.082051706 -0.3098147 -0.047210729 -2166.507 0 604558 -2166.507 -2166.507 0.015862716 0.021901611 0.0090911621 0.016595376 -2166.507 0 Loop time of 2.21031 on 1 procs for 1093 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 = -2166.38619578 -2166.50703309 -2166.50703309 Force two-norm initial, final = 18.2619 0.000109192 Force max component initial, final = 17.8985 8.21286e-05 Final line search alpha, max atom move = 1 8.21286e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 61.98 Neigh | 0.58872 | 0.58872 | 0.58872 | 0.0 | 26.64 Comm | 0.088207 | 0.088207 | 0.088207 | 0.0 | 3.99 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.06 Other | | 0.1619 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 594 Dangerous builds = 444 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604558 -2167.5701 -2167.5701 -1417.1733 77.931852 -142.94748 -4186.5044 -2167.5701 0 604600 -2167.6573 -2167.6573 -465.89766 94.099505 -798.08019 -693.71229 -2167.6573 0 604700 -2167.663 -2167.663 -14.237385 -110.74722 32.729546 35.305519 -2167.663 0 604800 -2167.6635 -2167.6635 1.407407 -0.93125199 0.017670331 5.1358028 -2167.6635 0 604900 -2167.6635 -2167.6635 1.1562104 -1.7338972 2.0780545 3.1244739 -2167.6635 0 605000 -2167.6635 -2167.6635 0.475885 0.91701625 0.26738178 0.24325697 -2167.6635 0 605100 -2167.6635 -2167.6635 -0.00073510944 0.0011106629 -0.0091209463 0.0058049551 -2167.6635 0 605148 -2167.6635 -2167.6635 -0.011437514 -0.029306911 -0.0044854939 -0.0005201377 -2167.6635 0 Loop time of 1.69607 on 1 procs for 590 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 = -2167.57012721 -2167.66349802 -2167.66349802 Force two-norm initial, final = 16.0086 0.00011141 Force max component initial, final = 15.701 0.000109856 Final line search alpha, max atom move = 1 0.000109856 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 71.75 Neigh | 0.32876 | 0.32876 | 0.32876 | 0.0 | 19.38 Comm | 0.047635 | 0.047635 | 0.047635 | 0.0 | 2.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.1018 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 306 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605148 -2168.4328 -2168.4328 -1012.3823 -53.899284 -24.654636 -2958.5931 -2168.4328 0 605200 -2168.4769 -2168.4769 369.35709 714.73896 -41.003974 434.33629 -2168.4769 0 605300 -2168.4788 -2168.4788 -10.47582 19.007492 -11.071074 -39.363878 -2168.4788 0 605400 -2168.4789 -2168.4789 1.5092957 12.394911 -3.1191732 -4.7478508 -2168.4789 0 605500 -2168.4789 -2168.4789 -0.51697652 -1.1669723 -0.25912641 -0.12483082 -2168.4789 0 605600 -2168.4789 -2168.4789 0.068780695 0.55673389 -0.076825112 -0.27356669 -2168.4789 0 605700 -2168.4789 -2168.4789 -0.5557893 -0.078679753 -1.6813561 0.092667982 -2168.4789 0 605800 -2168.4789 -2168.4789 0.018743461 0.017451188 0.020751795 0.0180274 -2168.4789 0 605900 -2168.4789 -2168.4789 0.0034446512 0.0010916187 0.006508767 0.0027335679 -2168.4789 0 606000 -2168.4789 -2168.4789 -8.809635e-07 8.3760286e-07 -1.2184192e-06 -2.2620742e-06 -2168.4789 0 606093 -2168.4789 -2168.4789 -3.1755257e-08 -3.0609243e-08 8.3888779e-08 -1.4854531e-07 -2168.4789 0 Loop time of 2.84349 on 1 procs for 945 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.43277672 -2168.47891915 -2168.47891915 Force two-norm initial, final = 11.3089 1.02239e-09 Force max component initial, final = 11.0916 5.56924e-10 Final line search alpha, max atom move = 1 5.56924e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8416 | 1.8416 | 1.8416 | 0.0 | 64.76 Neigh | 0.63671 | 0.63671 | 0.63671 | 0.0 | 22.39 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 4.00 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.2502 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 332 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606093 -2168.779 -2168.779 -401.99192 -230.69528 157.97049 -1133.251 -2168.779 0 606100 -2168.7834 -2168.7834 -90.845075 -162.47269 -146.5533 36.490767 -2168.7834 0 606200 -2168.7854 -2168.7854 49.437745 81.494964 -15.773377 82.591648 -2168.7854 0 606300 -2168.7856 -2168.7856 -0.58641138 -0.34820409 -0.96932176 -0.44170828 -2168.7856 0 606400 -2168.7856 -2168.7856 -0.40960234 -1.3017777 -0.476344 0.54931464 -2168.7856 0 606500 -2168.7856 -2168.7856 0.19914827 -0.18881514 0.54706446 0.23919549 -2168.7856 0 606600 -2168.7856 -2168.7856 -0.28134896 -0.80515405 0.37223548 -0.41112833 -2168.7856 0 606700 -2168.7856 -2168.7856 -0.14490476 -0.15990714 -0.046062349 -0.22874479 -2168.7856 0 606800 -2168.7856 -2168.7856 -0.0068978273 -0.054218228 0.30822787 -0.27470312 -2168.7856 0 606900 -2168.7856 -2168.7856 -0.0032409225 -0.031113586 0.0003278283 0.02106299 -2168.7856 0 607000 -2168.7856 -2168.7856 -0.00037234708 0.0045805518 -0.007330884 0.001633291 -2168.7856 0 607100 -2168.7856 -2168.7856 0.0036581354 0.01478121 0.0074345627 -0.011241366 -2168.7856 0 607200 -2168.7856 -2168.7856 1.7362472e-05 -0.00014134311 -0.00026648579 0.00045991631 -2168.7856 0 607230 -2168.7856 -2168.7856 6.0375008e-05 -0.00038907937 0.00042695175 0.00014325265 -2168.7856 0 Loop time of 2.15749 on 1 procs for 1137 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 = -2168.77901965 -2168.78557298 -2168.78557298 Force two-norm initial, final = 4.4561 2.24095e-06 Force max component initial, final = 4.2474 1.60001e-06 Final line search alpha, max atom move = 1 1.60001e-06 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 72.05 Neigh | 0.36859 | 0.36859 | 0.36859 | 0.0 | 17.08 Comm | 0.07319 | 0.07319 | 0.07319 | 0.0 | 3.39 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.05 Other | | 0.1598 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 314 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607230 -2168.5239 -2168.5239 313.05686 -406.00765 357.14164 988.03657 -2168.5239 0 607300 -2168.5287 -2168.5287 -38.656228 -17.436219 45.030635 -143.5631 -2168.5287 0 607400 -2168.5289 -2168.5289 -6.9091616 2.9869845 -25.335656 1.6211864 -2168.5289 0 607500 -2168.5289 -2168.5289 -0.49753338 -2.3399101 1.7869099 -0.93959997 -2168.5289 0 607600 -2168.5289 -2168.5289 0.21766294 0.64022149 -0.41727561 0.43004294 -2168.5289 0 607700 -2168.5289 -2168.5289 0.25143482 0.19034546 0.55379704 0.010161978 -2168.5289 0 607800 -2168.5289 -2168.5289 0.0087777315 0.029481883 0.019716215 -0.022864904 -2168.5289 0 607900 -2168.5289 -2168.5289 0.0035876659 0.01193842 -0.021540782 0.02036536 -2168.5289 0 607975 -2168.5289 -2168.5289 -0.045749385 -0.01371695 -0.045567513 -0.077963692 -2168.5289 0 Loop time of 2.40233 on 1 procs for 745 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 = -2168.52386295 -2168.52886412 -2168.52886412 Force two-norm initial, final = 4.28688 0.000344573 Force max component initial, final = 3.70278 0.00029217 Final line search alpha, max atom move = 1 0.00029217 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 70.41 Neigh | 0.42573 | 0.42573 | 0.42573 | 0.0 | 17.72 Comm | 0.091626 | 0.091626 | 0.091626 | 0.0 | 3.81 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.04 Other | | 0.1925 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 316 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607975 -2167.7652 -2167.7652 977.36694 -528.69478 552.09157 2908.704 -2167.7652 0 608000 -2167.8002 -2167.8002 -12.49892 39.362896 -64.602965 -12.256692 -2167.8002 0 608100 -2167.8044 -2167.8044 -21.489124 114.48724 -79.727296 -99.227312 -2167.8044 0 608200 -2167.8049 -2167.8049 -2.4360304 -0.074830419 -5.8359283 -1.3973325 -2167.8049 0 608300 -2167.8049 -2167.8049 -0.49397899 -1.0221457 -0.23687431 -0.22291695 -2167.8049 0 608400 -2167.8049 -2167.8049 0.23117162 0.18487292 0.25423457 0.25440736 -2167.8049 0 608500 -2167.8049 -2167.8049 -0.023969148 -0.025424155 -0.022635912 -0.023847378 -2167.8049 0 608600 -2167.8049 -2167.8049 -0.026382238 -0.051739118 -0.088002452 0.060594857 -2167.8049 0 608700 -2167.8049 -2167.8049 -0.14482552 -0.066124116 -0.30244001 -0.065912428 -2167.8049 0 608800 -2167.8049 -2167.8049 -0.0094043896 -0.010709635 -0.0088604818 -0.0086430523 -2167.8049 0 608900 -2167.8049 -2167.8049 0.00051050029 0.0074029591 0.001664447 -0.0075359053 -2167.8049 0 609000 -2167.8049 -2167.8049 0.00016878396 -0.0031585616 -0.00026895376 0.0039338672 -2167.8049 0 609100 -2167.8049 -2167.8049 -6.6467263e-06 4.0402839e-06 4.3733584e-06 -2.8353821e-05 -2167.8049 0 609200 -2167.8049 -2167.8049 1.9128412e-07 2.4972456e-07 1.9855619e-07 1.2557162e-07 -2167.8049 0 609267 -2167.8049 -2167.8049 4.9228226e-09 6.9841061e-09 1.8767017e-08 -1.0982656e-08 -2167.8049 0 Loop time of 2.24802 on 1 procs for 1292 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 = -2167.76522384 -2167.8048857 -2167.8048857 Force two-norm initial, final = 11.4817 1.05937e-10 Force max component initial, final = 10.9015 7.03466e-11 Final line search alpha, max atom move = 1 7.03466e-11 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6427 | 1.6427 | 1.6427 | 0.0 | 73.07 Neigh | 0.30637 | 0.30637 | 0.30637 | 0.0 | 13.63 Comm | 0.085419 | 0.085419 | 0.085419 | 0.0 | 3.80 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.07 Other | | 0.2116 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 277 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609267 -2166.7131 -2166.7131 1450.0707 -561.16753 632.99139 4278.3882 -2166.7131 0 609300 -2166.7866 -2166.7866 70.135095 20.49648 115.29599 74.612819 -2166.7866 0 609400 -2166.7926 -2166.7926 -13.382403 -38.366127 -2.930311 1.1492292 -2166.7926 0 609500 -2166.7929 -2166.7929 -2.6922026 -19.22082 -4.3700652 15.514277 -2166.7929 0 609600 -2166.7929 -2166.7929 -2.2569302 0.2044738 -2.9852471 -3.9900172 -2166.7929 0 609700 -2166.7929 -2166.7929 0.36180484 0.44186355 0.86574669 -0.22219571 -2166.7929 0 609800 -2166.7929 -2166.7929 -0.015691726 -0.037979101 0.0080749025 -0.017170981 -2166.7929 0 609890 -2166.7929 -2166.7929 -0.022801363 -0.028786912 0.0045800701 -0.044197247 -2166.7929 0 Loop time of 1.56418 on 1 procs for 623 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 = -2166.71308554 -2166.7928963 -2166.7928963 Force two-norm initial, final = 16.6476 0.000271464 Force max component initial, final = 16.0386 0.000165673 Final line search alpha, max atom move = 1 0.000165673 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91286 | 0.91286 | 0.91286 | 0.0 | 58.36 Neigh | 0.46491 | 0.46491 | 0.46491 | 0.0 | 29.72 Comm | 0.068001 | 0.068001 | 0.068001 | 0.0 | 4.35 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1175 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 406 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609890 -2165.5728 -2165.5728 1593.9049 -639.82886 640.75003 4780.7934 -2165.5728 0 609900 -2165.6443 -2165.6443 -800.19287 -1031.2789 -2532.3049 1163.0052 -2165.6443 0 610000 -2165.6704 -2165.6704 38.906303 53.579948 4.9263758 58.212586 -2165.6704 0 610100 -2165.6716 -2165.6716 3.6784572 -2.6041066 5.3382223 8.3012559 -2165.6716 0 610200 -2165.6716 -2165.6716 8.2552181 5.9674561 14.170216 4.6279823 -2165.6716 0 610300 -2165.6716 -2165.6716 -0.74170433 0.83946578 -4.0834179 1.0188392 -2165.6716 0 610400 -2165.6716 -2165.6716 -0.51317998 -1.8614039 -0.070763546 0.39262751 -2165.6716 0 610500 -2165.6716 -2165.6716 0.2161196 0.56519584 0.36880938 -0.28564643 -2165.6716 0 610600 -2165.6716 -2165.6716 -0.10781593 0.06494638 -0.18214223 -0.20625192 -2165.6716 0 610700 -2165.6716 -2165.6716 -0.034672781 -0.14534681 -0.26103859 0.30236706 -2165.6716 0 610800 -2165.6716 -2165.6716 -0.039771378 0.037553055 -0.12600481 -0.030862381 -2165.6716 0 610829 -2165.6716 -2165.6716 0.0094808306 0.029271414 -0.0060699383 0.0052410161 -2165.6716 0 Loop time of 2.02131 on 1 procs for 939 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 = -2165.57281244 -2165.67158473 -2165.67158473 Force two-norm initial, final = 18.5841 0.000120963 Force max component initial, final = 17.928 0.000109825 Final line search alpha, max atom move = 1 0.000109825 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 63.39 Neigh | 0.48753 | 0.48753 | 0.48753 | 0.0 | 24.12 Comm | 0.082414 | 0.082414 | 0.082414 | 0.0 | 4.08 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.06 Other | | 0.1686 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 444 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610829 -2164.4736 -2164.4736 1606.2527 -584.72905 599.52606 4803.9612 -2164.4736 0 610900 -2164.5676 -2164.5676 134.88343 -222.8311 227.85389 399.62749 -2164.5676 0 611000 -2164.5713 -2164.5713 -4.0874505 1.187656 -7.5945611 -5.8554463 -2164.5713 0 611100 -2164.5714 -2164.5714 -3.0627002 3.1057341 -1.1602789 -11.133556 -2164.5714 0 611200 -2164.5714 -2164.5714 -9.6878596 -0.056592357 -15.501889 -13.505097 -2164.5714 0 611300 -2164.5714 -2164.5714 0.089426381 0.31117513 0.047746215 -0.090642201 -2164.5714 0 611400 -2164.5714 -2164.5714 0.23142496 0.013916774 0.38255334 0.29780476 -2164.5714 0 611500 -2164.5714 -2164.5714 0.074252321 -0.0017805718 0.12759771 0.096939829 -2164.5714 0 611600 -2164.5714 -2164.5714 0.019469833 -0.056077729 0.028734418 0.08575281 -2164.5714 0 611700 -2164.5714 -2164.5714 0.00030195665 0.0019197812 9.4574674e-05 -0.001108486 -2164.5714 0 611722 -2164.5714 -2164.5714 -0.0013673833 -0.0073058091 0.00035302992 0.0028506294 -2164.5714 0 Loop time of 2.25365 on 1 procs for 893 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 = -2164.473619 -2164.57138822 -2164.57138822 Force two-norm initial, final = 18.6231 2.97605e-05 Force max component initial, final = 18.0217 2.74209e-05 Final line search alpha, max atom move = 1 2.74209e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3659 | 1.3659 | 1.3659 | 0.0 | 60.61 Neigh | 0.64492 | 0.64492 | 0.64492 | 0.0 | 28.62 Comm | 0.091817 | 0.091817 | 0.091817 | 0.0 | 4.07 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.013913 | 0.013913 | 0.013913 | 0.0 | 0.62 Other | | 0.1369 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 410 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611722 -2163.4914 -2163.4914 1465.8161 -539.43304 524.41653 4412.4649 -2163.4914 0 611800 -2163.5708 -2163.5708 -156.39846 -314.16065 37.236422 -192.27116 -2163.5708 0 611900 -2163.5729 -2163.5729 7.9169785 15.16805 -6.0523466 14.635232 -2163.5729 0 612000 -2163.5731 -2163.5731 -9.4145506 -26.273785 3.1267645 -5.0966318 -2163.5731 0 612100 -2163.5731 -2163.5731 -3.5133565 -7.7978642 -1.4720235 -1.2701816 -2163.5731 0 612200 -2163.5731 -2163.5731 0.21450534 0.28657491 0.16414355 0.19279756 -2163.5731 0 612300 -2163.5731 -2163.5731 0.26024701 0.50484333 -0.19004213 0.46593985 -2163.5731 0 612400 -2163.5731 -2163.5731 0.13977765 -0.16328437 0.18719887 0.39541845 -2163.5731 0 612424 -2163.5731 -2163.5731 0.075416076 0.03149822 0.086645555 0.10810445 -2163.5731 0 Loop time of 1.56675 on 1 procs for 702 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 = -2163.49144078 -2163.57308923 -2163.57308923 Force two-norm initial, final = 17.0953 0.000688888 Force max component initial, final = 16.5595 0.000405691 Final line search alpha, max atom move = 1 0.000405691 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94869 | 0.94869 | 0.94869 | 0.0 | 60.55 Neigh | 0.45413 | 0.45413 | 0.45413 | 0.0 | 28.99 Comm | 0.060147 | 0.060147 | 0.060147 | 0.0 | 3.84 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.1028 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 420 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612424 -2162.6572 -2162.6572 1261.5539 -459.76015 433.38982 3811.032 -2162.6572 0 612500 -2162.7158 -2162.7158 -31.706307 -53.897098 -20.791376 -20.430447 -2162.7158 0 612600 -2162.718 -2162.718 -5.9335063 -7.6107272 -9.6324379 -0.55735381 -2162.718 0 612700 -2162.7181 -2162.7181 -3.3394961 -7.104935 -9.5613792 6.647826 -2162.7181 0 612800 -2162.7181 -2162.7181 2.1089175 6.5211043 -3.4873711 3.2930193 -2162.7181 0 612900 -2162.7181 -2162.7181 0.15008093 -0.4800911 -0.20455752 1.1348914 -2162.7181 0 613000 -2162.7181 -2162.7181 -0.023026832 0.025199945 -0.044028903 -0.050251538 -2162.7181 0 613100 -2162.7181 -2162.7181 0.0051898143 0.063810759 0.018025635 -0.066266951 -2162.7181 0 613200 -2162.7181 -2162.7181 -0.00013432972 -0.0032574546 0.0024216927 0.00043277269 -2162.7181 0 613300 -2162.7181 -2162.7181 -3.6382604e-05 -4.3349822e-05 -2.7047158e-05 -3.8750832e-05 -2162.7181 0 613400 -2162.7181 -2162.7181 -1.524007e-06 -1.4320192e-06 -1.8799436e-06 -1.2600581e-06 -2162.7181 0 613426 -2162.7181 -2162.7181 -5.1149955e-07 -7.8774005e-07 -3.6900356e-07 -3.7775505e-07 -2162.7181 0 Loop time of 1.77206 on 1 procs for 1002 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 = -2162.65722526 -2162.71807348 -2162.71807348 Force two-norm initial, final = 14.7538 3.58324e-09 Force max component initial, final = 14.3076 2.95852e-09 Final line search alpha, max atom move = 1 2.95852e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 67.77 Neigh | 0.34524 | 0.34524 | 0.34524 | 0.0 | 19.48 Comm | 0.079664 | 0.079664 | 0.079664 | 0.0 | 4.50 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Other | | 0.1448 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 366 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613426 -2161.9868 -2161.9868 1018.6377 -375.55377 344.54109 3086.9258 -2161.9868 0 613500 -2162.0261 -2162.0261 15.792115 -48.756666 81.573829 14.559183 -2162.0261 0 613600 -2162.027 -2162.027 5.6619136 -0.81825263 -36.283434 54.087428 -2162.027 0 613700 -2162.027 -2162.027 -0.19934756 -0.68299133 -0.33145656 0.4164052 -2162.027 0 613800 -2162.027 -2162.027 -0.063255594 -0.45393229 0.19755999 0.066605518 -2162.027 0 613900 -2162.027 -2162.027 2.1110009 2.9161077 1.1566232 2.2602717 -2162.027 0 613989 -2162.027 -2162.027 -0.026103165 0.026292217 0.00039160569 -0.10499332 -2162.027 0 Loop time of 1.13456 on 1 procs for 563 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 = -2161.98675092 -2162.02701085 -2162.02701085 Force two-norm initial, final = 11.9502 0.000414466 Force max component initial, final = 11.5929 0.000394296 Final line search alpha, max atom move = 1 0.000394296 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68254 | 0.68254 | 0.68254 | 0.0 | 60.16 Neigh | 0.31997 | 0.31997 | 0.31997 | 0.0 | 28.20 Comm | 0.047994 | 0.047994 | 0.047994 | 0.0 | 4.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.08331 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 337 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613989 -2161.4837 -2161.4837 759.25049 -293.41308 252.24877 2318.9158 -2161.4837 0 614000 -2161.5019 -2161.5019 -203.89986 -354.69927 -311.35129 54.350971 -2161.5019 0 614100 -2161.5062 -2161.5062 -10.548148 -5.4735773 -15.565795 -10.605072 -2161.5062 0 614200 -2161.5066 -2161.5066 -4.4567481 -3.2997446 -6.5744404 -3.4960594 -2161.5066 0 614300 -2161.5066 -2161.5066 2.9200959 4.2164482 1.4359198 3.1079197 -2161.5066 0 614400 -2161.5066 -2161.5066 -0.12621978 -0.089327426 -0.21578516 -0.073546747 -2161.5066 0 614500 -2161.5066 -2161.5066 0.035116795 0.029185062 0.063543026 0.012622298 -2161.5066 0 614592 -2161.5066 -2161.5066 -0.0041156981 -0.0058217203 0.0010426563 -0.0075680303 -2161.5066 0 Loop time of 1.2988 on 1 procs for 603 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 = -2161.48365912 -2161.50661462 -2161.50661462 Force two-norm initial, final = 8.97983 4.64299e-05 Force max component initial, final = 8.71099 2.84291e-05 Final line search alpha, max atom move = 1 2.84291e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 58.16 Neigh | 0.36291 | 0.36291 | 0.36291 | 0.0 | 27.94 Comm | 0.050509 | 0.050509 | 0.050509 | 0.0 | 3.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.1292 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 334 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614592 -2161.1501 -2161.1501 520.97976 -213.21611 177.34344 1598.812 -2161.1501 0 614600 -2161.1571 -2161.1571 -71.262721 -68.419974 -67.70844 -77.659747 -2161.1571 0 614700 -2161.1603 -2161.1603 41.572499 12.615365 88.542881 23.559251 -2161.1603 0 614800 -2161.1605 -2161.1605 6.9620279 -0.50430871 13.863346 7.5270466 -2161.1605 0 614900 -2161.1605 -2161.1605 -0.304664 -2.5226562 0.0023770061 1.6062872 -2161.1605 0 615000 -2161.1605 -2161.1605 -0.59146491 0.45825509 -0.048078322 -2.1845715 -2161.1605 0 615100 -2161.1605 -2161.1605 -0.031948888 -0.04370374 -0.07125959 0.019116667 -2161.1605 0 615200 -2161.1605 -2161.1605 -0.00013876632 0.00030469285 -0.00036642226 -0.00035456956 -2161.1605 0 615300 -2161.1605 -2161.1605 -4.3052449e-07 -1.2558943e-05 8.016496e-06 3.2508738e-06 -2161.1605 0 615356 -2161.1605 -2161.1605 -3.0947015e-06 -3.177735e-06 3.0494626e-06 -9.1558322e-06 -2161.1605 0 Loop time of 1.58804 on 1 procs for 764 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 = -2161.15005813 -2161.16052486 -2161.16052486 Force two-norm initial, final = 6.19104 3.88978e-08 Force max component initial, final = 6.00716 3.44007e-08 Final line search alpha, max atom move = 1 3.44007e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 69.72 Neigh | 0.26161 | 0.26161 | 0.26161 | 0.0 | 16.47 Comm | 0.054488 | 0.054488 | 0.054488 | 0.0 | 3.43 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.1637 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 268 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615356 -2160.9852 -2160.9852 258.24854 -66.730466 71.742039 769.73405 -2160.9852 0 615400 -2160.9877 -2160.9877 13.205935 -31.861398 -77.794807 149.27401 -2160.9877 0 615500 -2160.9878 -2160.9878 -1.0984757 -2.0645146 -1.6075016 0.376589 -2160.9878 0 615600 -2160.9879 -2160.9879 -0.07927737 0.42119776 -0.45736081 -0.20166905 -2160.9879 0 615700 -2160.9879 -2160.9879 0.2215227 0.24134522 0.044267833 0.37895504 -2160.9879 0 615800 -2160.9879 -2160.9879 -0.2804394 -0.31365962 -0.33757987 -0.19007872 -2160.9879 0 615900 -2160.9879 -2160.9879 -0.081918408 -0.1677161 -0.17452454 0.09648542 -2160.9879 0 616000 -2160.9879 -2160.9879 0.022442606 -0.083967038 -0.017311428 0.16860629 -2160.9879 0 616008 -2160.9879 -2160.9879 -0.075496122 -0.077572605 -0.11473593 -0.034179836 -2160.9879 0 Loop time of 2.3243 on 1 procs for 652 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.98524396 -2160.98785402 -2160.98785402 Force two-norm initial, final = 2.96413 0.00059293 Force max component initial, final = 2.89251 0.000431185 Final line search alpha, max atom move = 1 0.000431185 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 67.62 Neigh | 0.44289 | 0.44289 | 0.44289 | 0.0 | 19.05 Comm | 0.097753 | 0.097753 | 0.097753 | 0.0 | 4.21 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.211 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 230 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616008 -2160.9876 -2160.9876 -21.822355 -17.763686 -26.129522 -21.573856 -2160.9876 0 616100 -2160.9876 -2160.9876 1.3582608 0.5792731 0.73811124 2.7573982 -2160.9876 0 616200 -2160.9876 -2160.9876 0.027748962 0.022277242 0.038948468 0.022021176 -2160.9876 0 616297 -2160.9876 -2160.9876 0.00083485892 0.0042395784 -0.0012785037 -0.00045649802 -2160.9876 0 Loop time of 0.842685 on 1 procs for 289 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 = -2160.98761574 -2160.98761656 -2160.98761656 Force two-norm initial, final = 0.143839 2.93575e-05 Force max component initial, final = 0.098197 1.59326e-05 Final line search alpha, max atom move = 1 1.59326e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70218 | 0.70218 | 0.70218 | 0.0 | 83.33 Neigh | 0.035784 | 0.035784 | 0.035784 | 0.0 | 4.25 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 3.92 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.04 Other | | 0.07136 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 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 : 616297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616297 -2161.1581 -2161.1581 -244.37433 108.12128 -92.601299 -748.64297 -2161.1581 0 616300 -2161.1583 -2161.1583 64.293688 -170.07071 35.617971 327.33381 -2161.1583 0 616400 -2161.1606 -2161.1606 -11.18367 -11.506964 -25.583817 3.5397714 -2161.1606 0 616500 -2161.1606 -2161.1606 0.31155317 0.12594233 0.62761837 0.18109879 -2161.1606 0 616600 -2161.1606 -2161.1606 0.6795829 -0.86728471 1.0333851 1.8726484 -2161.1606 0 616700 -2161.1606 -2161.1606 0.49355179 1.2285427 0.2374197 0.014692939 -2161.1606 0 616800 -2161.1606 -2161.1606 -0.063915703 0.0098395402 -0.089686677 -0.11189997 -2161.1606 0 616880 -2161.1606 -2161.1606 -0.028771646 0.071559831 -0.0031856128 -0.15468916 -2161.1606 0 Loop time of 1.0562 on 1 procs for 583 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 = -2161.15809862 -2161.16057086 -2161.16057086 Force two-norm initial, final = 2.90868 0.000683036 Force max component initial, final = 2.81345 0.000581334 Final line search alpha, max atom move = 1 0.000581334 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7085 | 0.7085 | 0.7085 | 0.0 | 67.08 Neigh | 0.22389 | 0.22389 | 0.22389 | 0.0 | 21.20 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 3.86 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.08229 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 214 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616880 -2161.4967 -2161.4967 -487.83037 192.32106 -159.41056 -1496.4016 -2161.4967 0 616900 -2161.5052 -2161.5052 22.699086 16.114659 51.262455 0.72014431 -2161.5052 0 617000 -2161.5066 -2161.5066 -6.2807999 0.61269373 -15.737616 -3.7174778 -2161.5066 0 617100 -2161.5066 -2161.5066 1.1210087 -1.555968 2.3213234 2.5976705 -2161.5066 0 617200 -2161.5066 -2161.5066 0.064955824 0.043979259 0.079672677 0.071215536 -2161.5066 0 617300 -2161.5066 -2161.5066 -0.046687648 0.014185231 -0.15296695 -0.0012812235 -2161.5066 0 617400 -2161.5066 -2161.5066 0.016641911 0.17891816 -0.21499051 0.085998085 -2161.5066 0 617500 -2161.5066 -2161.5066 0.003837523 0.095056499 -0.051929512 -0.031614418 -2161.5066 0 617600 -2161.5066 -2161.5066 0.10050744 0.1656967 0.24757648 -0.11175087 -2161.5066 0 617633 -2161.5066 -2161.5066 -0.04949231 -0.069519089 0.013611942 -0.092569783 -2161.5066 0 Loop time of 1.31789 on 1 procs for 753 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 = -2161.49672433 -2161.50661415 -2161.50661415 Force two-norm initial, final = 5.78938 0.000446441 Force max component initial, final = 5.62318 0.000347861 Final line search alpha, max atom move = 1 0.000347861 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89622 | 0.89622 | 0.89622 | 0.0 | 68.00 Neigh | 0.25922 | 0.25922 | 0.25922 | 0.0 | 19.67 Comm | 0.05303 | 0.05303 | 0.05303 | 0.0 | 4.02 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.06 Other | | 0.1084 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 262 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617633 -2162.0041 -2162.0041 -699.70158 265.1776 -228.473 -2135.8093 -2162.0041 0 617700 -2162.0246 -2162.0246 -64.183197 -98.25402 -24.271935 -70.023636 -2162.0246 0 617800 -2162.0256 -2162.0256 -1.3239742 -1.1969697 -4.2397431 1.4647902 -2162.0256 0 617900 -2162.0256 -2162.0256 1.5744696 4.8592797 2.6691037 -2.8049745 -2162.0256 0 618000 -2162.0256 -2162.0256 -0.44909353 -0.25884003 -0.26399088 -0.82444969 -2162.0256 0 618100 -2162.0256 -2162.0256 -0.31709684 -0.77590048 -0.042312387 -0.13307767 -2162.0256 0 618200 -2162.0256 -2162.0256 -0.1486243 -0.11791328 -0.28989869 -0.038060933 -2162.0256 0 618300 -2162.0256 -2162.0256 0.1158542 0.0188365 0.081927308 0.24679881 -2162.0256 0 618400 -2162.0256 -2162.0256 0.0014936618 0.0040698851 -0.021573194 0.021984294 -2162.0256 0 618500 -2162.0256 -2162.0256 0.0018058721 0.0045475513 -0.012177138 0.013047203 -2162.0256 0 618600 -2162.0256 -2162.0256 -7.9862956e-05 0.0010568561 -0.004566461 0.003270016 -2162.0256 0 618700 -2162.0256 -2162.0256 -3.2511359e-05 -3.2859757e-05 -6.1174178e-05 -3.5001428e-06 -2162.0256 0 618800 -2162.0256 -2162.0256 5.0407351e-08 4.3984847e-08 8.8609333e-08 1.8627874e-08 -2162.0256 0 618877 -2162.0256 -2162.0256 -5.1696107e-10 1.5413995e-08 6.8051334e-09 -2.3770011e-08 -2162.0256 0 Loop time of 2.25665 on 1 procs for 1244 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 = -2162.0041112 -2162.02564483 -2162.02564483 Force two-norm initial, final = 8.26687 1.65822e-10 Force max component initial, final = 8.02482 8.93111e-11 Final line search alpha, max atom move = 1 8.93111e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6493 | 1.6493 | 1.6493 | 0.0 | 73.09 Neigh | 0.32698 | 0.32698 | 0.32698 | 0.0 | 14.49 Comm | 0.095738 | 0.095738 | 0.095738 | 0.0 | 4.24 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.06 Other | | 0.183 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 322 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618877 -2162.6784 -2162.6784 -927.48073 313.2756 -310.6719 -2785.0459 -2162.6784 0 618900 -2162.71 -2162.71 -660.06484 -386.34141 -757.79136 -836.06174 -2162.71 0 619000 -2162.7153 -2162.7153 -187.27217 -284.11891 -94.621021 -183.07659 -2162.7153 0 619100 -2162.7158 -2162.7158 -33.942845 -37.399232 -56.976251 -7.4530511 -2162.7158 0 619200 -2162.7158 -2162.7158 1.370519 -2.4644072 1.4908043 5.0851599 -2162.7158 0 619300 -2162.7158 -2162.7158 0.47300524 0.11131881 1.9997432 -0.69204629 -2162.7158 0 619400 -2162.7158 -2162.7158 -0.37553847 -0.68186974 -0.12824175 -0.31650393 -2162.7158 0 619500 -2162.7158 -2162.7158 -0.23753393 -0.37515096 0.020891706 -0.35834255 -2162.7158 0 619600 -2162.7158 -2162.7158 0.027608702 0.054121111 0.078758379 -0.050053384 -2162.7158 0 619700 -2162.7158 -2162.7158 -0.02416588 -0.10783436 -0.0037390516 0.039075771 -2162.7158 0 619800 -2162.7158 -2162.7158 0.063610516 0.060392776 0.060739135 0.069699637 -2162.7158 0 619865 -2162.7158 -2162.7158 -0.014447211 -0.0054608651 -0.0040971684 -0.033783599 -2162.7158 0 Loop time of 2.3254 on 1 procs for 988 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 = -2162.67844393 -2162.71578277 -2162.71578277 Force two-norm initial, final = 10.7701 0.000165832 Force max component initial, final = 10.462 0.000126909 Final line search alpha, max atom move = 1 0.000126909 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7108 | 1.7108 | 1.7108 | 0.0 | 73.57 Neigh | 0.37277 | 0.37277 | 0.37277 | 0.0 | 16.03 Comm | 0.077746 | 0.077746 | 0.077746 | 0.0 | 3.34 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.05 Other | | 0.1627 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 384 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619865 -2163.5147 -2163.5147 -1090.1256 418.37155 -354.42582 -3334.3227 -2163.5147 0 619900 -2163.5655 -2163.5655 356.51016 435.44511 239.59907 394.48629 -2163.5655 0 620000 -2163.5695 -2163.5695 26.974617 12.985375 20.883718 47.054757 -2163.5695 0 620100 -2163.57 -2163.57 1.0458289 2.4886091 2.9838219 -2.3349444 -2163.57 0 620200 -2163.57 -2163.57 10.780207 9.1867889 2.0530289 21.100803 -2163.57 0 620300 -2163.57 -2163.57 0.49163284 0.82508384 0.41746535 0.23234931 -2163.57 0 620400 -2163.57 -2163.57 0.052021143 0.081980343 0.12273552 -0.048652432 -2163.57 0 620500 -2163.57 -2163.57 0.12722868 0.10009603 0.12471052 0.15687948 -2163.57 0 620600 -2163.57 -2163.57 0.0068302844 -0.0064312776 -0.024949119 0.05187125 -2163.57 0 620700 -2163.57 -2163.57 0.03015039 0.030047323 0.047520664 0.012883182 -2163.57 0 620800 -2163.57 -2163.57 -0.00027407569 -0.00027491722 0.0044295631 -0.0049768729 -2163.57 0 620900 -2163.57 -2163.57 0.01796716 0.016210837 0.020090209 0.017600435 -2163.57 0 621000 -2163.57 -2163.57 -0.00025698968 -0.0061701156 0.0044649419 0.00093420462 -2163.57 0 621100 -2163.57 -2163.57 1.6040063e-06 -2.554395e-06 3.8801018e-06 3.4863121e-06 -2163.57 0 621154 -2163.57 -2163.57 -2.9789649e-07 -4.4347796e-06 2.4252203e-06 1.1158698e-06 -2163.57 0 Loop time of 4.00347 on 1 procs for 1289 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 = -2163.51472549 -2163.56997786 -2163.56997786 Force two-norm initial, final = 12.9086 1.98482e-08 Force max component initial, final = 12.522 1.66485e-08 Final line search alpha, max atom move = 1 1.66485e-08 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6969 | 2.6969 | 2.6969 | 0.0 | 67.36 Neigh | 0.76428 | 0.76428 | 0.76428 | 0.0 | 19.09 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 3.32 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.04 Other | | 0.4073 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 419 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621154 -2164.4944 -2164.4944 -1261.301 462.09472 -428.23307 -3817.7645 -2164.4944 0 621200 -2164.5641 -2164.5641 65.7074 -356.93844 233.12795 320.93269 -2164.5641 0 621300 -2164.5677 -2164.5677 6.5813422 -13.119326 -57.16919 90.032543 -2164.5677 0 621400 -2164.5679 -2164.5679 4.4986259 -1.2599865 11.690364 3.0654998 -2164.5679 0 621500 -2164.568 -2164.568 10.604971 17.086596 3.8727467 10.855569 -2164.568 0 621600 -2164.568 -2164.568 -1.2784598 -3.2967584 -0.47438179 -0.064239118 -2164.568 0 621700 -2164.568 -2164.568 0.2950427 0.70171347 0.51094179 -0.32752716 -2164.568 0 621800 -2164.568 -2164.568 0.1133376 0.25338957 0.15214532 -0.065522089 -2164.568 0 621900 -2164.568 -2164.568 -0.017367967 -0.03106547 -0.0056177043 -0.015420726 -2164.568 0 621974 -2164.568 -2164.568 1.7292456e-06 1.2687656e-05 -6.0075564e-06 -1.4923627e-06 -2164.568 0 Loop time of 2.87089 on 1 procs for 820 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 = -2164.494362 -2164.56796721 -2164.56796721 Force two-norm initial, final = 14.7792 9.1416e-08 Force max component initial, final = 14.333 4.76119e-08 Final line search alpha, max atom move = 1 4.76119e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 63.79 Neigh | 0.66701 | 0.66701 | 0.66701 | 0.0 | 23.23 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 3.80 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.03 Other | | 0.2624 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 414 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621974 -2165.5801 -2165.5801 -1394.7485 482.20357 -502.84836 -4163.6007 -2165.5801 0 622000 -2165.6563 -2165.6563 659.31421 294.23036 385.14296 1298.5693 -2165.6563 0 622100 -2165.6676 -2165.6676 -106.60326 19.151422 -207.40657 -131.55462 -2165.6676 0 622200 -2165.668 -2165.668 -4.8341197 5.1931684 2.4503835 -22.145911 -2165.668 0 622300 -2165.668 -2165.668 -1.0370167 -1.0129841 -1.1796991 -0.918367 -2165.668 0 622400 -2165.668 -2165.668 -0.0027098162 0.19591837 -0.80494942 0.6009016 -2165.668 0 622500 -2165.668 -2165.668 0.46287208 3.8173017 1.5079793 -3.9366647 -2165.668 0 622600 -2165.668 -2165.668 1.0807938 0.91837687 1.6771482 0.64685644 -2165.668 0 622700 -2165.668 -2165.668 -0.020519248 0.014520784 -0.043735592 -0.032342935 -2165.668 0 622800 -2165.668 -2165.668 0.063529928 -0.092068563 0.035066368 0.24759198 -2165.668 0 622900 -2165.668 -2165.668 0.034133256 0.027811649 0.077038213 -0.0024500928 -2165.668 0 622948 -2165.668 -2165.668 0.015486467 0.027003168 -0.0037023104 0.023158543 -2165.668 0 Loop time of 3.90251 on 1 procs for 974 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 = -2165.58012454 -2165.66801647 -2165.66801647 Force two-norm initial, final = 16.1171 0.000140516 Force max component initial, final = 15.6257 0.00010129 Final line search alpha, max atom move = 1 0.00010129 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4463 | 2.4463 | 2.4463 | 0.0 | 62.69 Neigh | 1.025 | 1.025 | 1.025 | 0.0 | 26.27 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 4.12 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.03 Other | | 0.269 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 436 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622948 -2166.7014 -2166.7014 -1387.8759 505.82845 -540.57045 -4128.8857 -2166.7014 0 623000 -2166.7872 -2166.7872 -80.219443 2.0730046 -110.26203 -132.4693 -2166.7872 0 623100 -2166.7905 -2166.7905 3.1228226 5.1547917 -20.119517 24.333193 -2166.7905 0 623200 -2166.7906 -2166.7906 -3.1844792 2.0065696 1.0740227 -12.63403 -2166.7906 0 623300 -2166.7906 -2166.7906 -1.2864163 1.832987 -3.3779744 -2.3142615 -2166.7906 0 623400 -2166.7906 -2166.7906 -1.1749405 -0.65075916 -0.69194758 -2.1821147 -2166.7906 0 623500 -2166.7906 -2166.7906 0.8287861 2.4806383 -0.11411467 0.11983466 -2166.7906 0 623594 -2166.7906 -2166.7906 -0.0041722844 0.18380168 -0.02533829 -0.17098025 -2166.7906 0 Loop time of 2.61355 on 1 procs for 646 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.70139214 -2166.79058219 -2166.79058219 Force two-norm initial, final = 16.0193 0.00115936 Force max component initial, final = 15.4893 0.000689164 Final line search alpha, max atom move = 1 0.000689164 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 54.70 Neigh | 0.96394 | 0.96394 | 0.96394 | 0.0 | 36.88 Comm | 0.082614 | 0.082614 | 0.082614 | 0.0 | 3.16 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.03 Other | | 0.1363 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 476 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623594 -2167.7319 -2167.7319 -1258.9795 487.86421 -557.17318 -3707.6296 -2167.7319 0 623600 -2167.7795 -2167.7795 -804.49573 -669.6236 -733.675 -1010.1886 -2167.7795 0 623700 -2167.8042 -2167.8042 -43.293791 -51.5047 -35.549067 -42.827607 -2167.8042 0 623800 -2167.8047 -2167.8047 0.68211972 -1.3693787 0.59312695 2.8226109 -2167.8047 0 623900 -2167.8047 -2167.8047 3.9330701 4.7614231 2.7578626 4.2799245 -2167.8047 0 624000 -2167.8047 -2167.8047 -0.054807202 -0.042277019 0.029964634 -0.15210922 -2167.8047 0 624100 -2167.8047 -2167.8047 0.0049166697 -0.013357544 0.055970985 -0.027863432 -2167.8047 0 624200 -2167.8047 -2167.8047 0.048475789 0.080494418 0.080165035 -0.015232085 -2167.8047 0 624300 -2167.8047 -2167.8047 0.010200786 0.0041487911 0.0025538378 0.02389973 -2167.8047 0 624400 -2167.8047 -2167.8047 0.016599772 0.070981853 -0.01720116 -0.0039813756 -2167.8047 0 624500 -2167.8047 -2167.8047 0.0013566326 0.0053748738 1.1677061e-05 -0.0013166531 -2167.8047 0 624507 -2167.8047 -2167.8047 -0.0025569887 -0.0030436902 -0.0029914826 -0.0016357931 -2167.8047 0 Loop time of 2.58891 on 1 procs for 913 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 = -2167.73189851 -2167.80468494 -2167.80468494 Force two-norm initial, final = 14.4367 2.44469e-05 Force max component initial, final = 13.9037 1.14083e-05 Final line search alpha, max atom move = 1 1.14083e-05 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7692 | 1.7692 | 1.7692 | 0.0 | 68.34 Neigh | 0.4475 | 0.4475 | 0.4475 | 0.0 | 17.29 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 4.63 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.251 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 268 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624507 -2168.496 -2168.496 -915.37161 437.65027 -499.55941 -2684.2057 -2168.496 0 624600 -2168.5327 -2168.5327 45.308886 117.59217 17.232701 1.1017885 -2168.5327 0 624700 -2168.5338 -2168.5338 1.0881617 3.7201474 2.874164 -3.3298264 -2168.5338 0 624800 -2168.5339 -2168.5339 0.3482198 1.0923605 0.071329973 -0.11903105 -2168.5339 0 624900 -2168.5339 -2168.5339 1.967578 2.8384356 2.3596563 0.70464215 -2168.5339 0 625000 -2168.5339 -2168.5339 0.047097703 -0.0040304264 0.12331227 0.02201127 -2168.5339 0 625100 -2168.5339 -2168.5339 -0.34262238 -0.93112927 -1.1161358 1.019398 -2168.5339 0 625200 -2168.5339 -2168.5339 0.012889151 0.030762188 -0.046863191 0.054768456 -2168.5339 0 625215 -2168.5339 -2168.5339 0.05670116 0.064793644 0.058914633 0.046395204 -2168.5339 0 Loop time of 2.00248 on 1 procs for 708 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 = -2168.49597771 -2168.53385688 -2168.53385688 Force two-norm initial, final = 10.5553 0.000371654 Force max component initial, final = 10.0624 0.000242804 Final line search alpha, max atom move = 1 0.000242804 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 57.11 Neigh | 0.59236 | 0.59236 | 0.59236 | 0.0 | 29.58 Comm | 0.099437 | 0.099437 | 0.099437 | 0.0 | 4.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1661 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 390 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625215 -2168.7912 -2168.7912 -321.02792 381.09358 -360.93239 -983.24494 -2168.7912 0 625300 -2168.7961 -2168.7961 20.677486 74.543269 15.189123 -27.699934 -2168.7961 0 625400 -2168.7963 -2168.7963 -47.775457 -48.80597 -43.013316 -51.507084 -2168.7963 0 625500 -2168.7963 -2168.7963 -0.32636314 -1.6805908 0.52785222 0.17364913 -2168.7963 0 625600 -2168.7964 -2168.7964 2.3942125 3.8354788 -0.86593019 4.2130888 -2168.7964 0 625700 -2168.7964 -2168.7964 -0.024967437 -0.04930244 -0.059791845 0.034191975 -2168.7964 0 625800 -2168.7964 -2168.7964 -0.073140133 -0.054612749 0.26949494 -0.43430259 -2168.7964 0 625900 -2168.7964 -2168.7964 -0.0013070593 -0.0048780495 0.0143782 -0.013421329 -2168.7964 0 626000 -2168.7964 -2168.7964 -9.7140017e-08 -1.0711452e-06 4.8357834e-07 2.9614676e-07 -2168.7964 0 626001 -2168.7964 -2168.7964 1.6872417e-07 3.6049212e-07 3.8710013e-08 1.0697038e-07 -2168.7964 0 Loop time of 2.02041 on 1 procs for 786 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.79116914 -2168.79635071 -2168.79635071 Force two-norm initial, final = 4.24377 2.59439e-09 Force max component initial, final = 3.68509 1.35085e-09 Final line search alpha, max atom move = 1 1.35085e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 67.09 Neigh | 0.38623 | 0.38623 | 0.38623 | 0.0 | 19.12 Comm | 0.087893 | 0.087893 | 0.087893 | 0.0 | 4.35 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0072258 | 0.0072258 | 0.0072258 | 0.0 | 0.36 Other | | 0.1833 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 284 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626001 -2168.4895 -2168.4895 406.63642 244.62863 -169.58375 1144.8644 -2168.4895 0 626100 -2168.4957 -2168.4957 -11.973021 -23.933539 -9.6677797 -2.317745 -2168.4957 0 626200 -2168.4958 -2168.4958 1.6789247 -1.1542368 7.5040913 -1.3130803 -2168.4958 0 626300 -2168.4958 -2168.4958 -0.16564926 -0.23332908 -0.74128326 0.47766456 -2168.4958 0 626400 -2168.4958 -2168.4958 -0.040247512 0.012914466 -0.23200045 0.098343443 -2168.4958 0 626500 -2168.4958 -2168.4958 -0.14337416 -0.21703429 0.044033998 -0.25712219 -2168.4958 0 626600 -2168.4958 -2168.4958 -0.11463578 -0.36513135 -0.03794532 0.059169334 -2168.4958 0 626700 -2168.4958 -2168.4958 -6.1921166e-05 -9.4904289e-06 -7.7246242e-05 -9.9026827e-05 -2168.4958 0 626793 -2168.4958 -2168.4958 3.7168983e-09 4.2909541e-08 3.4467604e-08 -6.622645e-08 -2168.4958 0 Loop time of 2.17958 on 1 procs for 792 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.48949307 -2168.49582363 -2168.49582363 Force two-norm initial, final = 4.51487 6.64935e-10 Force max component initial, final = 4.29049 2.48184e-10 Final line search alpha, max atom move = 1 2.48184e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 71.48 Neigh | 0.33386 | 0.33386 | 0.33386 | 0.0 | 15.32 Comm | 0.081573 | 0.081573 | 0.081573 | 0.0 | 3.74 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Other | | 0.205 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626793 -2167.6348 -2167.6348 1139.467 101.79737 38.142493 3278.4612 -2167.6348 0 626800 -2167.6683 -2167.6683 216.71555 76.408969 64.885802 508.85187 -2167.6683 0 626900 -2167.6831 -2167.6831 -138.59946 85.829331 -89.588289 -412.03943 -2167.6831 0 627000 -2167.6839 -2167.6839 7.4777448 -23.123035 8.6349654 36.921304 -2167.6839 0 627100 -2167.6839 -2167.6839 1.2848688 0.85348369 0.9752596 2.0258632 -2167.6839 0 627200 -2167.6839 -2167.6839 -0.32359982 -1.3697422 -0.25324314 0.65218585 -2167.6839 0 627300 -2167.684 -2167.684 1.3581332 2.3800897 0.80617248 0.88813733 -2167.684 0 627400 -2167.684 -2167.684 0.42115667 0.028064439 -0.15293475 1.3883403 -2167.684 0 627500 -2167.684 -2167.684 -0.32314484 -0.31472818 -0.4016645 -0.25304184 -2167.684 0 627600 -2167.684 -2167.684 0.032905225 0.022061117 0.039394637 0.037259919 -2167.684 0 627700 -2167.684 -2167.684 -0.0012306473 -0.0012493676 -0.0061139692 0.0036713947 -2167.684 0 627800 -2167.684 -2167.684 0.007891524 0.0091768275 0.012196894 0.0023008506 -2167.684 0 627900 -2167.684 -2167.684 0.00013439724 0.00085598219 0.00018585263 -0.0006386431 -2167.684 0 628000 -2167.684 -2167.684 1.0069805e-05 -0.00043204695 0.0001161626 0.00034609376 -2167.684 0 628014 -2167.684 -2167.684 0.00016598255 0.00014328627 0.00020769961 0.00014696176 -2167.684 0 Loop time of 3.99587 on 1 procs for 1221 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 = -2167.63483109 -2167.68395364 -2167.68395364 Force two-norm initial, final = 12.5343 1.18731e-06 Force max component initial, final = 12.2875 7.78636e-07 Final line search alpha, max atom move = 1 7.78636e-07 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7359 | 2.7359 | 2.7359 | 0.0 | 68.47 Neigh | 0.70173 | 0.70173 | 0.70173 | 0.0 | 17.56 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 3.35 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.010592 | 0.010592 | 0.010592 | 0.0 | 0.27 Other | | 0.4133 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 454 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628014 -2166.4252 -2166.4252 1658.7405 -113.277 198.83791 4890.6606 -2166.4252 0 628100 -2166.5236 -2166.5236 -48.705902 67.240897 -72.756438 -140.60216 -2166.5236 0 628200 -2166.5284 -2166.5284 -33.619911 -62.708783 -31.625613 -6.5253381 -2166.5284 0 628300 -2166.5286 -2166.5286 -6.6621014 -4.3061461 -2.5060264 -13.174132 -2166.5286 0 628400 -2166.5287 -2166.5287 -3.1163566 -17.089528 5.8924951 1.8479629 -2166.5287 0 628500 -2166.5287 -2166.5287 -2.2951764 -4.9317183 1.7779945 -3.7318054 -2166.5287 0 628600 -2166.5287 -2166.5287 -0.30311058 -0.2269338 -0.35884875 -0.32354918 -2166.5287 0 628700 -2166.5287 -2166.5287 -0.052536652 -0.046317653 -0.065834694 -0.045457608 -2166.5287 0 628800 -2166.5287 -2166.5287 -0.018440843 -0.18681084 -0.083770282 0.21525859 -2166.5287 0 628900 -2166.5287 -2166.5287 0.090235023 0.067214651 0.061680792 0.14180963 -2166.5287 0 628908 -2166.5287 -2166.5287 0.026326654 0.064862516 -0.040514992 0.054632439 -2166.5287 0 Loop time of 3.58517 on 1 procs for 894 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 = -2166.4252121 -2166.52868542 -2166.52868542 Force two-norm initial, final = 18.7052 0.000482586 Force max component initial, final = 18.3347 0.000243288 Final line search alpha, max atom move = 1 0.000243288 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1076 | 2.1076 | 2.1076 | 0.0 | 58.79 Neigh | 1.075 | 1.075 | 1.075 | 0.0 | 29.99 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 3.72 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.03 Other | | 0.2679 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 462 Dangerous builds = 323 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628908 -2165.0826 -2165.0826 1935.8074 -216.58884 290.52295 5733.4882 -2165.0826 0 629000 -2165.2185 -2165.2185 -1.0277935 17.143761 -8.1780121 -12.049129 -2165.2185 0 629100 -2165.2199 -2165.2199 -28.652375 16.519909 -35.714968 -66.762067 -2165.2199 0 629200 -2165.22 -2165.22 8.8931382 -4.6322029 12.997448 18.314169 -2165.22 0 629300 -2165.22 -2165.22 -0.28581478 -1.358985 -0.060874901 0.56241559 -2165.22 0 629400 -2165.22 -2165.22 -0.34482025 -0.16562713 -0.68869012 -0.1801435 -2165.22 0 629500 -2165.22 -2165.22 0.44851232 0.12939406 1.6299328 -0.41378989 -2165.22 0 629600 -2165.22 -2165.22 -0.0065887304 -0.014234898 -0.012038447 0.006507154 -2165.22 0 629626 -2165.22 -2165.22 0.04668902 0.047471384 0.039968141 0.052627536 -2165.22 0 Loop time of 2.10707 on 1 procs for 718 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.08261563 -2165.22003114 -2165.22003114 Force two-norm initial, final = 21.9481 0.000305512 Force max component initial, final = 21.5026 0.000197358 Final line search alpha, max atom move = 1 0.000197358 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 61.26 Neigh | 0.5641 | 0.5641 | 0.5641 | 0.0 | 26.77 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 5.59 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Other | | 0.1334 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 386 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629626 -2163.7638 -2163.7638 1951.1628 -348.83487 320.40085 5881.9225 -2163.7638 0 629700 -2163.9012 -2163.9012 -176.62312 511.20674 -484.24641 -556.82969 -2163.9012 0 629800 -2163.9058 -2163.9058 8.1876176 7.3392206 10.901756 6.3218756 -2163.9058 0 629900 -2163.9059 -2163.9059 3.4062545 5.9020544 1.0745913 3.242118 -2163.9059 0 630000 -2163.9059 -2163.9059 0.92066643 -0.19297987 1.2955797 1.6593994 -2163.9059 0 630100 -2163.9059 -2163.9059 -0.074290156 -0.092001496 -0.049288232 -0.081580738 -2163.9059 0 630200 -2163.9059 -2163.9059 -0.0024656708 -0.012079449 0.098134551 -0.093452114 -2163.9059 0 630300 -2163.9059 -2163.9059 -0.026376721 -0.027491848 -0.01706741 -0.034570903 -2163.9059 0 630400 -2163.9059 -2163.9059 0.013303943 0.018233837 0.0076514139 0.014026578 -2163.9059 0 630418 -2163.9059 -2163.9059 0.0051113667 -0.015497506 0.017949918 0.012881688 -2163.9059 0 Loop time of 2.31591 on 1 procs for 792 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.76379436 -2163.90592471 -2163.90592471 Force two-norm initial, final = 22.5458 0.000106017 Force max component initial, final = 22.0692 6.73763e-05 Final line search alpha, max atom move = 1 6.73763e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 65.04 Neigh | 0.50838 | 0.50838 | 0.50838 | 0.0 | 21.95 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 4.76 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.04 Other | | 0.1898 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 354 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630418 -2163.3315 -2163.3315 782.26319 175.95698 -201.54981 2372.3824 -2163.3315 0 630500 -2163.3555 -2163.3555 -6.7038185 -9.7579586 -6.020189 -4.3333078 -2163.3555 0 630600 -2163.356 -2163.356 -1.1748621 4.2467587 -4.9745525 -2.7967924 -2163.356 0 630700 -2163.356 -2163.356 -1.0566084 -1.8947747 0.16599571 -1.4410461 -2163.356 0 630800 -2163.356 -2163.356 0.12308638 -1.2408444 0.95861072 0.65149285 -2163.356 0 630900 -2163.356 -2163.356 -0.10899102 0.014823672 -0.43493945 0.093142723 -2163.356 0 631000 -2163.356 -2163.356 -0.007719913 -0.020629157 0.029516031 -0.032046613 -2163.356 0 631100 -2163.356 -2163.356 0.040320091 0.039394162 0.030423796 0.051142314 -2163.356 0 631200 -2163.356 -2163.356 -0.028389614 -0.026469178 5.2374915e-05 -0.058752039 -2163.356 0 631300 -2163.356 -2163.356 -0.013502388 -0.02511575 4.2710124e-05 -0.015434125 -2163.356 0 631345 -2163.356 -2163.356 0.013723759 0.030226941 0.007588529 0.0033558081 -2163.356 0 Loop time of 1.94191 on 1 procs for 927 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 = -2163.33146835 -2163.35596772 -2163.35596772 Force two-norm initial, final = 9.12076 0.00012308 Force max component initial, final = 8.90547 0.000113488 Final line search alpha, max atom move = 1 0.000113488 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 73.16 Neigh | 0.2795 | 0.2795 | 0.2795 | 0.0 | 14.39 Comm | 0.065253 | 0.065253 | 0.065253 | 0.0 | 3.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.06 Other | | 0.1751 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 256 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631345 -2161.9862 -2161.9862 1875.4914 -378.11424 246.09518 5758.4933 -2161.9862 0 631400 -2162.1137 -2162.1137 -88.700108 180.14589 55.706413 -501.95263 -2162.1137 0 631500 -2162.1181 -2162.1181 -50.101292 -94.923345 -26.432493 -28.948038 -2162.1181 0 631600 -2162.1184 -2162.1184 -4.1833943 -1.4627747 -1.512297 -9.5751113 -2162.1184 0 631700 -2162.1184 -2162.1184 -1.1611983 -11.120958 4.3383854 3.2989781 -2162.1184 0 631800 -2162.1184 -2162.1184 -0.8456625 -1.5201863 4.1171925 -5.1339937 -2162.1184 0 631900 -2162.1184 -2162.1184 0.27088212 0.30667364 0.26324054 0.24273217 -2162.1184 0 632000 -2162.1184 -2162.1184 0.23101086 0.40916045 0.31969568 -0.035823538 -2162.1184 0 632100 -2162.1184 -2162.1184 -0.015840422 0.042268184 -0.11499124 0.02520179 -2162.1184 0 632200 -2162.1184 -2162.1184 -0.0033164854 -0.002624827 -0.0050911698 -0.0022334595 -2162.1184 0 632228 -2162.1184 -2162.1184 -0.00022599003 -0.0023523745 0.00041348561 0.0012609188 -2162.1184 0 Loop time of 3.00088 on 1 procs for 883 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.98621604 -2162.11843764 -2162.11843764 Force two-norm initial, final = 22.0643 1.01941e-05 Force max component initial, final = 21.6207 8.83715e-06 Final line search alpha, max atom move = 1 8.83715e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9058 | 1.9058 | 1.9058 | 0.0 | 63.51 Neigh | 0.76165 | 0.76165 | 0.76165 | 0.0 | 25.38 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 3.78 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.03 Other | | 0.2189 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 422 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632228 -2160.9332 -2160.9332 1631.2193 -394.22835 220.15397 5067.7324 -2160.9332 0 632300 -2161.0336 -2161.0336 -116.42245 -68.861084 -1.7502676 -278.65601 -2161.0336 0 632400 -2161.037 -2161.037 9.8703188 14.631179 -2.0078609 16.987639 -2161.037 0 632500 -2161.037 -2161.037 -5.3478012 -20.973898 13.948939 -9.0184453 -2161.037 0 632600 -2161.0371 -2161.0371 1.3757186 0.54625666 3.2460611 0.33483809 -2161.0371 0 632700 -2161.0371 -2161.0371 -0.03945822 -0.08292065 -0.12097623 0.085522225 -2161.0371 0 632800 -2161.0371 -2161.0371 0.045870665 -0.066017324 0.032599417 0.1710299 -2161.0371 0 632900 -2161.0371 -2161.0371 0.021006678 0.083506274 0.017250246 -0.037736485 -2161.0371 0 633000 -2161.0371 -2161.0371 -0.052632712 -0.07469755 -0.057317586 -0.025883001 -2161.0371 0 633100 -2161.0371 -2161.0371 -0.017225422 -0.013791711 -0.028317952 -0.009566603 -2161.0371 0 633200 -2161.0371 -2161.0371 -0.064410169 -0.042887852 -0.10642057 -0.043922084 -2161.0371 0 633288 -2161.0371 -2161.0371 -0.010179199 0.0038439783 -0.022145383 -0.012236193 -2161.0371 0 Loop time of 3.02449 on 1 procs for 1060 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.93320478 -2161.03706014 -2161.03706014 Force two-norm initial, final = 19.4402 0.0001973 Force max component initial, final = 19.0363 8.32182e-05 Final line search alpha, max atom move = 1 8.32182e-05 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0656 | 2.0656 | 2.0656 | 0.0 | 68.30 Neigh | 0.61867 | 0.61867 | 0.61867 | 0.0 | 20.46 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 3.97 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.04 Other | | 0.2187 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 321 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633288 -2160.0506 -2160.0506 1372.9514 -381.50939 205.61001 4294.7534 -2160.0506 0 633300 -2160.1109 -2160.1109 -246.46775 -345.61166 -346.45454 -47.337047 -2160.1109 0 633400 -2160.1247 -2160.1247 -37.897012 -59.788185 43.304036 -97.206886 -2160.1247 0 633500 -2160.1257 -2160.1257 -24.268139 -10.114669 -9.3886045 -53.301144 -2160.1257 0 633600 -2160.1257 -2160.1257 -7.4662264 2.1005972 -7.6129592 -16.886317 -2160.1257 0 633700 -2160.1257 -2160.1257 2.3455216 11.601466 -6.8475021 2.2826009 -2160.1257 0 633800 -2160.1257 -2160.1257 -0.16040888 -0.71406602 0.020657804 0.21218158 -2160.1257 0 633900 -2160.1257 -2160.1257 0.00046628838 0.0015101056 0.0001538313 -0.00026507174 -2160.1257 0 634000 -2160.1257 -2160.1257 1.0380739e-06 9.1951275e-07 8.3111589e-07 1.3635931e-06 -2160.1257 0 634100 -2160.1257 -2160.1257 4.9948022e-08 -2.2614262e-08 1.9738404e-07 -2.492571e-08 -2160.1257 0 634194 -2160.1257 -2160.1257 3.1957304e-09 -1.1957533e-08 2.3920687e-08 -2.3759623e-09 -2160.1257 0 Loop time of 2.19691 on 1 procs for 906 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 = -2160.05062188 -2160.12572872 -2160.12572872 Force two-norm initial, final = 16.4956 1.0311e-10 Force max component initial, final = 16.1397 8.99235e-11 Final line search alpha, max atom move = 1 8.99235e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 64.44 Neigh | 0.52233 | 0.52233 | 0.52233 | 0.0 | 23.78 Comm | 0.075492 | 0.075492 | 0.075492 | 0.0 | 3.44 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.05 Other | | 0.182 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 406 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634194 -2159.3367 -2159.3367 1117.4998 -321.52003 160.87728 3513.1421 -2159.3367 0 634200 -2159.3702 -2159.3702 -760.74118 -1188.7229 -1283.5686 190.06796 -2159.3702 0 634300 -2159.3866 -2159.3866 -134.13665 -173.47852 -50.56752 -178.36392 -2159.3866 0 634400 -2159.3872 -2159.3872 -2.5583418 -5.3818204 -9.9248171 7.6316122 -2159.3872 0 634500 -2159.3872 -2159.3872 -3.2489774 -14.519559 -5.0045774 9.7772042 -2159.3872 0 634600 -2159.3872 -2159.3872 3.0440047 -0.64627406 8.4284812 1.3498069 -2159.3872 0 634700 -2159.3872 -2159.3872 0.13724204 -0.15969325 0.17423372 0.39718565 -2159.3872 0 634800 -2159.3872 -2159.3872 -0.072672332 -0.24603776 -0.36782777 0.39584854 -2159.3872 0 634900 -2159.3872 -2159.3872 -0.0098198637 -0.050780599 0.043226156 -0.021905149 -2159.3872 0 635000 -2159.3872 -2159.3872 -0.0045148923 0.01255739 0.0016636776 -0.027765745 -2159.3872 0 635100 -2159.3872 -2159.3872 -7.0370408e-05 -0.00026200872 0.00072208008 -0.00067118258 -2159.3872 0 635200 -2159.3872 -2159.3872 -0.0001052828 -4.3221265e-05 -0.00017017245 -0.00010245469 -2159.3872 0 635300 -2159.3872 -2159.3872 5.3140995e-07 5.7185382e-07 4.5616559e-07 5.6621044e-07 -2159.3872 0 635388 -2159.3872 -2159.3872 6.7403355e-08 5.9961616e-08 6.9065142e-08 7.3183307e-08 -2159.3872 0 Loop time of 2.38628 on 1 procs for 1194 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 = -2159.33673822 -2159.3872439 -2159.3872439 Force two-norm initial, final = 13.4945 4.91982e-10 Force max component initial, final = 13.2073 2.75124e-10 Final line search alpha, max atom move = 1 2.75124e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6502 | 1.6502 | 1.6502 | 0.0 | 69.15 Neigh | 0.42174 | 0.42174 | 0.42174 | 0.0 | 17.67 Comm | 0.091554 | 0.091554 | 0.091554 | 0.0 | 3.84 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.06 Other | | 0.2211 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 402 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635388 -2158.7887 -2158.7887 860.09523 -249.77175 125.18906 2704.8684 -2158.7887 0 635400 -2158.8127 -2158.8127 43.383007 -21.595477 -23.26428 175.00878 -2158.8127 0 635500 -2158.8186 -2158.8186 -6.9993772 9.6101156 -24.721115 -5.8871323 -2158.8186 0 635600 -2158.8189 -2158.8189 -1.9847039 2.6860173 -6.7783783 -1.8617509 -2158.8189 0 635700 -2158.8189 -2158.8189 -1.4674755 -1.581306 -4.7419524 1.920832 -2158.8189 0 635800 -2158.8189 -2158.8189 -0.1797608 -0.12999249 -0.28671183 -0.12257808 -2158.8189 0 635900 -2158.8189 -2158.8189 0.018270757 0.12638457 -0.074831404 0.0032591048 -2158.8189 0 636000 -2158.8189 -2158.8189 -0.88255 -0.56612774 -1.593328 -0.48819428 -2158.8189 0 636100 -2158.8189 -2158.8189 0.042195899 0.07692582 0.019991645 0.029670232 -2158.8189 0 636200 -2158.8189 -2158.8189 0.043107546 0.060167881 0.049346288 0.019808471 -2158.8189 0 636300 -2158.8189 -2158.8189 0.0061728758 0.012629941 -0.0012729841 0.00716167 -2158.8189 0 636400 -2158.8189 -2158.8189 0.0041252744 0.0095850994 -0.0060734037 0.0088641276 -2158.8189 0 636500 -2158.8189 -2158.8189 0.00012013974 0.011948182 -0.0046622059 -0.0069255573 -2158.8189 0 636588 -2158.8189 -2158.8189 -0.00034378906 -0.00074901294 -0.011062912 0.010780558 -2158.8189 0 Loop time of 3.41976 on 1 procs for 1200 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 = -2158.78866147 -2158.81892066 -2158.81892066 Force two-norm initial, final = 10.3914 6.15626e-05 Force max component initial, final = 10.1719 4.16121e-05 Final line search alpha, max atom move = 1 4.16121e-05 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.458 | 2.458 | 2.458 | 0.0 | 71.88 Neigh | 0.47923 | 0.47923 | 0.47923 | 0.0 | 14.01 Comm | 0.13274 | 0.13274 | 0.13274 | 0.0 | 3.88 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.04 Other | | 0.3481 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 353 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636588 -2158.402 -2158.402 581.97338 -230.77645 78.356844 1898.3397 -2158.402 0 636600 -2158.414 -2158.414 -23.589437 -18.05 -8.1942632 -44.524049 -2158.414 0 636700 -2158.417 -2158.417 -4.1151779 -5.8424114 -2.9005173 -3.6026049 -2158.417 0 636800 -2158.4171 -2158.4171 -0.85056202 0.26211637 1.1654685 -3.9792709 -2158.4171 0 636900 -2158.4171 -2158.4171 -1.2142812 -0.30045774 -0.9822681 -2.3601177 -2158.4171 0 637000 -2158.4171 -2158.4171 -0.087480856 0.19037495 -0.82238536 0.36956784 -2158.4171 0 637100 -2158.4171 -2158.4171 -0.31727098 -0.13037476 -0.3646119 -0.4568263 -2158.4171 0 637200 -2158.4171 -2158.4171 -0.031881038 -0.029969348 -0.068959431 0.0032856651 -2158.4171 0 637300 -2158.4171 -2158.4171 0.012477074 0.0036164936 0.027356785 0.0064579418 -2158.4171 0 637400 -2158.4171 -2158.4171 -0.00044797547 -0.00032161759 -0.00037669002 -0.00064561879 -2158.4171 0 637479 -2158.4171 -2158.4171 -1.2236383e-06 -2.1662057e-05 -7.0468282e-06 2.503797e-05 -2158.4171 0 Loop time of 3.00606 on 1 procs for 891 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 = -2158.40197267 -2158.41713882 -2158.41713882 Force two-norm initial, final = 7.31421 2.62751e-07 Force max component initial, final = 7.1406 9.41799e-08 Final line search alpha, max atom move = 1 9.41799e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0907 | 2.0907 | 2.0907 | 0.0 | 69.55 Neigh | 0.48281 | 0.48281 | 0.48281 | 0.0 | 16.06 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 4.99 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.04 Other | | 0.2813 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 302 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637479 -2158.1722 -2158.1722 378.28524 -83.202134 61.44916 1156.6087 -2158.1722 0 637500 -2158.1768 -2158.1768 14.203424 -83.615246 94.984545 31.240973 -2158.1768 0 637600 -2158.1777 -2158.1777 -10.472098 4.146737 -20.848924 -14.714107 -2158.1777 0 637700 -2158.1777 -2158.1777 1.9993814 -1.6484776 6.2035252 1.4430965 -2158.1777 0 637800 -2158.1777 -2158.1777 0.053322341 0.025114263 0.034959895 0.099892866 -2158.1777 0 637900 -2158.1777 -2158.1777 0.020636936 0.017991137 0.01707603 0.026843639 -2158.1777 0 638000 -2158.1777 -2158.1777 0.026082409 0.0036488213 0.04951491 0.025083497 -2158.1777 0 638033 -2158.1777 -2158.1777 -0.025354808 -0.16235899 0.084096086 0.0021984778 -2158.1777 0 Loop time of 2.2316 on 1 procs for 554 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 = -2158.17215187 -2158.17769536 -2158.17769536 Force two-norm initial, final = 4.43541 0.000719428 Force max component initial, final = 4.35133 0.000610889 Final line search alpha, max atom move = 1 0.000610889 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 64.46 Neigh | 0.47799 | 0.47799 | 0.47799 | 0.0 | 21.42 Comm | 0.074232 | 0.074232 | 0.074232 | 0.0 | 3.33 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.03 Other | | 0.2401 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638033 -2158.0979 -2158.0979 107.42767 -43.463616 13.341653 352.40498 -2158.0979 0 638100 -2158.0985 -2158.0985 -15.00322 -26.991305 -29.050024 11.031668 -2158.0985 0 638200 -2158.0985 -2158.0985 7.4088636 5.4878323 9.0017961 7.7369625 -2158.0985 0 638300 -2158.0985 -2158.0985 0.16747707 0.29344744 0.067400368 0.14158341 -2158.0985 0 638400 -2158.0985 -2158.0985 -0.12994111 0.070864778 -0.40397197 -0.056716135 -2158.0985 0 638500 -2158.0985 -2158.0985 -0.029715772 -0.084930649 0.044801284 -0.049017952 -2158.0985 0 638600 -2158.0985 -2158.0985 -0.028741061 -0.054362644 0.020842131 -0.052702671 -2158.0985 0 638700 -2158.0985 -2158.0985 -0.085376136 -0.14966138 0.024621449 -0.13108848 -2158.0985 0 638750 -2158.0985 -2158.0985 -0.045183131 -0.032986792 -0.074716957 -0.027845643 -2158.0985 0 Loop time of 2.78179 on 1 procs for 717 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 = -2158.09790257 -2158.09848269 -2158.09848269 Force two-norm initial, final = 1.3602 0.000406524 Force max component initial, final = 1.32595 0.000281136 Final line search alpha, max atom move = 1 0.000281136 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 69.17 Neigh | 0.45633 | 0.45633 | 0.45633 | 0.0 | 16.40 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 4.15 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.03 Other | | 0.2848 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638750 -2158.1778 -2158.1778 -109.68499 45.504162 -16.681739 -357.8774 -2158.1778 0 638800 -2158.1784 -2158.1784 3.8446839 2.4553462 13.421535 -4.3428298 -2158.1784 0 638900 -2158.1784 -2158.1784 10.156555 2.4511734 18.355057 9.6634345 -2158.1784 0 639000 -2158.1784 -2158.1784 -1.1523949 -0.46303192 -0.93315546 -2.0609973 -2158.1784 0 639100 -2158.1784 -2158.1784 0.099496563 0.13644746 0.07248739 0.089554838 -2158.1784 0 639200 -2158.1784 -2158.1784 0.063941659 0.1211646 0.054376837 0.016283537 -2158.1784 0 639300 -2158.1784 -2158.1784 0.024284639 0.015491278 0.016131711 0.041230929 -2158.1784 0 639400 -2158.1784 -2158.1784 -0.0046355539 -0.005316194 -0.0041596234 -0.0044308442 -2158.1784 0 639500 -2158.1784 -2158.1784 0.0010072086 0.012372992 0.0026410373 -0.011992403 -2158.1784 0 639592 -2158.1784 -2158.1784 4.8824187e-05 1.7145522e-05 8.1519758e-05 4.7807281e-05 -2158.1784 0 Loop time of 3.03805 on 1 procs for 842 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.17784892 -2158.17842064 -2158.17842064 Force two-norm initial, final = 1.38052 3.62739e-07 Force max component initial, final = 1.34658 3.06724e-07 Final line search alpha, max atom move = 1 3.06724e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2278 | 2.2278 | 2.2278 | 0.0 | 73.33 Neigh | 0.48698 | 0.48698 | 0.48698 | 0.0 | 16.03 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 3.41 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0054827 | 0.0054827 | 0.0054827 | 0.0 | 0.18 Other | | 0.2139 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639592 -2158.4129 -2158.4129 -330.57634 119.9458 -38.584329 -1073.0905 -2158.4129 0 639600 -2158.4164 -2158.4164 -27.28145 -261.69564 23.177087 156.6742 -2158.4164 0 639700 -2158.418 -2158.418 -7.1246249 -42.998064 -3.8968542 25.521043 -2158.418 0 639800 -2158.4181 -2158.4181 0.42304667 1.3971109 0.1713578 -0.29932866 -2158.4181 0 639900 -2158.4181 -2158.4181 -1.2668845 -0.81170726 -1.6194719 -1.3694745 -2158.4181 0 640000 -2158.4181 -2158.4181 0.50900634 0.58491452 0.91328405 0.028820451 -2158.4181 0 640100 -2158.4181 -2158.4181 0.029153694 -0.0038434702 -0.021260946 0.1125655 -2158.4181 0 640200 -2158.4181 -2158.4181 -0.039066278 -0.079733523 4.690228e-05 -0.037512214 -2158.4181 0 640216 -2158.4181 -2158.4181 0.029780505 -0.025158779 0.010060255 0.10444004 -2158.4181 0 Loop time of 1.56315 on 1 procs for 624 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 = -2158.41290258 -2158.41809973 -2158.41809973 Force two-norm initial, final = 4.12961 0.000416092 Force max component initial, final = 4.03757 0.000392962 Final line search alpha, max atom move = 1 0.000392962 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98425 | 0.98425 | 0.98425 | 0.0 | 62.97 Neigh | 0.34775 | 0.34775 | 0.34775 | 0.0 | 22.25 Comm | 0.047982 | 0.047982 | 0.047982 | 0.0 | 3.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.04 Other | | 0.1823 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 268 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640216 -2158.8051 -2158.8051 -551.70481 194.66594 -74.476669 -1775.3037 -2158.8051 0 640300 -2158.8193 -2158.8193 -61.345132 -61.276188 -53.789164 -68.970045 -2158.8193 0 640400 -2158.8196 -2158.8196 -1.7736338 -3.4298336 -1.7022961 -0.18877163 -2158.8196 0 640500 -2158.8196 -2158.8196 1.3507173 0.22156917 4.7607104 -0.9301278 -2158.8196 0 640600 -2158.8196 -2158.8196 0.16283721 0.26103049 0.31632029 -0.088839159 -2158.8196 0 640700 -2158.8196 -2158.8196 -0.0054909079 0.0023657997 -0.013837253 -0.0050012699 -2158.8196 0 640800 -2158.8196 -2158.8196 -0.001235009 -0.0016276286 -0.00073952628 -0.001337872 -2158.8196 0 640900 -2158.8196 -2158.8196 -0.0020519027 -0.0026380314 -0.0036939678 0.00017629096 -2158.8196 0 640988 -2158.8196 -2158.8196 6.7914193e-08 2.8029888e-06 -1.4464581e-06 -1.1527881e-06 -2158.8196 0 Loop time of 2.64636 on 1 procs for 772 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.8051456 -2158.81958827 -2158.81958827 Force two-norm initial, final = 6.83103 2.5756e-08 Force max component initial, final = 6.679 1.05433e-08 Final line search alpha, max atom move = 1 1.05433e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 64.83 Neigh | 0.58895 | 0.58895 | 0.58895 | 0.0 | 22.26 Comm | 0.091977 | 0.091977 | 0.091977 | 0.0 | 3.48 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.2487 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 290 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640988 -2159.3585 -2159.3585 -783.35539 219.27413 -112.24582 -2457.0945 -2159.3585 0 641000 -2159.3814 -2159.3814 -68.994004 -64.646277 -294.82395 152.48821 -2159.3814 0 641100 -2159.3866 -2159.3866 13.180245 73.916655 -12.942417 -21.433503 -2159.3866 0 641200 -2159.3868 -2159.3868 3.7375751 9.4995358 -1.2914152 3.0046047 -2159.3868 0 641300 -2159.3868 -2159.3868 -9.4272382 -19.823315 -3.7094398 -4.7489598 -2159.3868 0 641400 -2159.3868 -2159.3868 -0.4627735 0.32822068 -0.12585602 -1.5906851 -2159.3868 0 641500 -2159.3868 -2159.3868 0.12501662 -0.033060048 0.59502081 -0.18691089 -2159.3868 0 641600 -2159.3868 -2159.3868 -0.043285292 -0.019286939 0.36696434 -0.47753327 -2159.3868 0 641700 -2159.3868 -2159.3868 0.079162191 0.070566222 0.080843318 0.086077034 -2159.3868 0 641800 -2159.3868 -2159.3868 0.22409952 0.27453506 0.27723365 0.12052986 -2159.3868 0 641900 -2159.3868 -2159.3868 0.09211726 0.063031181 0.035959332 0.17736127 -2159.3868 0 641937 -2159.3868 -2159.3868 -0.091187223 0.0032729639 -0.2002441 -0.076590536 -2159.3868 0 Loop time of 3.15137 on 1 procs for 949 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 = -2159.35854224 -2159.38679147 -2159.38679147 Force two-norm initial, final = 9.43724 0.00106474 Force max component initial, final = 9.2424 0.000753054 Final line search alpha, max atom move = 1 0.000753054 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1567 | 2.1567 | 2.1567 | 0.0 | 68.44 Neigh | 0.56369 | 0.56369 | 0.56369 | 0.0 | 17.89 Comm | 0.20838 | 0.20838 | 0.20838 | 0.0 | 6.61 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.012462 | 0.012462 | 0.012462 | 0.0 | 0.40 Other | | 0.2099 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 301 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641937 -2160.0776 -2160.0776 -992.281 275.33837 -140.26778 -3111.9136 -2160.0776 0 642000 -2160.1221 -2160.1221 -112.84919 56.238577 -356.39556 -38.390578 -2160.1221 0 642100 -2160.1236 -2160.1236 14.500754 32.358247 -13.196575 24.340589 -2160.1236 0 642200 -2160.1238 -2160.1238 0.66776565 1.7136238 -1.26979 1.5594632 -2160.1238 0 642300 -2160.1238 -2160.1238 3.9409663 4.7112971 -1.6535865 8.7651883 -2160.1238 0 642400 -2160.1239 -2160.1239 -0.41229826 0.25387215 -0.20912285 -1.2816441 -2160.1239 0 642500 -2160.1239 -2160.1239 -0.326303 -1.3562649 0.98159162 -0.60423571 -2160.1239 0 642600 -2160.1239 -2160.1239 -0.10131201 0.49573017 -0.29363653 -0.50602967 -2160.1239 0 642700 -2160.1239 -2160.1239 -0.043946639 -0.050153052 -0.012195505 -0.069491359 -2160.1239 0 642800 -2160.1239 -2160.1239 -0.00039791862 -0.00099847686 -0.00032620015 0.00013092114 -2160.1239 0 642900 -2160.1239 -2160.1239 -0.0003047189 -0.00034838712 -0.00031545805 -0.00025031153 -2160.1239 0 643000 -2160.1239 -2160.1239 1.2464393e-07 -2.8133715e-05 3.0102117e-05 -1.5944709e-06 -2160.1239 0 643100 -2160.1239 -2160.1239 -2.0172378e-07 2.6201736e-07 -4.5148932e-07 -4.1569937e-07 -2160.1239 0 643124 -2160.1239 -2160.1239 -2.3710494e-07 -2.9247265e-07 -2.7595983e-07 -1.4288235e-07 -2160.1239 0 Loop time of 4.03409 on 1 procs for 1187 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.07757272 -2160.12385162 -2160.12385162 Force two-norm initial, final = 11.9505 1.7689e-09 Force max component initial, final = 11.7026 1.09949e-09 Final line search alpha, max atom move = 1 1.09949e-09 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6331 | 2.6331 | 2.6331 | 0.0 | 65.27 Neigh | 0.81853 | 0.81853 | 0.81853 | 0.0 | 20.29 Comm | 0.20727 | 0.20727 | 0.20727 | 0.0 | 5.14 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.011212 | 0.011212 | 0.011212 | 0.0 | 0.28 Other | | 0.3637 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 448 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643124 -2160.9651 -2160.9651 -1217.2115 296.55936 -194.64069 -3753.5532 -2160.9651 0 643200 -2161.0319 -2161.0319 -212.74738 -55.982526 -133.29952 -448.9601 -2161.0319 0 643300 -2161.0335 -2161.0335 1.7464302 2.1209674 0.71982659 2.3984965 -2161.0335 0 643400 -2161.0335 -2161.0335 2.4717785 -6.3306434 2.1796493 11.56633 -2161.0335 0 643500 -2161.0335 -2161.0335 0.090690049 -0.26624535 0.32970066 0.20861484 -2161.0335 0 643600 -2161.0335 -2161.0335 0.046242658 0.20057993 -0.30331615 0.2414642 -2161.0335 0 643700 -2161.0335 -2161.0335 0.0016285459 -0.079877506 -0.029954161 0.11471731 -2161.0335 0 643710 -2161.0335 -2161.0335 0.038284307 0.056795256 0.11653595 -0.058478286 -2161.0335 0 Loop time of 2.00511 on 1 procs for 586 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.96511111 -2161.03354123 -2161.03354123 Force two-norm initial, final = 14.4052 0.00061818 Force max component initial, final = 14.1112 0.000437961 Final line search alpha, max atom move = 1 0.000437961 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 62.20 Neigh | 0.5353 | 0.5353 | 0.5353 | 0.0 | 26.70 Comm | 0.089508 | 0.089508 | 0.089508 | 0.0 | 4.46 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0041144 | 0.0041144 | 0.0041144 | 0.0 | 0.21 Other | | 0.1289 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 362 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643710 -2162.0208 -2162.0208 -1401.1192 304.56175 -205.55005 -4302.3692 -2162.0208 0 643800 -2162.1124 -2162.1124 -21.434778 -21.362613 -31.406591 -11.535129 -2162.1124 0 643900 -2162.1136 -2162.1136 3.061045 8.4891811 -3.454876 4.1488299 -2162.1136 0 644000 -2162.1136 -2162.1136 0.024732468 -7.5792846 3.8851021 3.7683799 -2162.1136 0 644100 -2162.1136 -2162.1136 1.7567928 4.9477448 -2.0084289 2.3310626 -2162.1136 0 644200 -2162.1136 -2162.1136 1.5771901 -0.074496512 -1.5845348 6.3906016 -2162.1136 0 644300 -2162.1136 -2162.1136 0.0056351766 0.044348714 0.0049444689 -0.032387653 -2162.1136 0 644400 -2162.1136 -2162.1136 0.0019730387 0.00078092232 0.0031632098 0.001974984 -2162.1136 0 644500 -2162.1136 -2162.1136 1.2884871e-07 3.9551491e-06 -3.9158493e-06 3.4724634e-07 -2162.1136 0 644549 -2162.1136 -2162.1136 -4.8288168e-10 -2.3354391e-08 6.4620704e-08 -4.2714959e-08 -2162.1136 0 Loop time of 3.04534 on 1 procs for 839 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 = -2162.02077096 -2162.11362927 -2162.11362927 Force two-norm initial, final = 16.4992 7.76677e-10 Force max component initial, final = 16.1683 2.42751e-10 Final line search alpha, max atom move = 1 2.42751e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0195 | 2.0195 | 2.0195 | 0.0 | 66.31 Neigh | 0.66544 | 0.66544 | 0.66544 | 0.0 | 21.85 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 3.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.01038 | 0.01038 | 0.01038 | 0.0 | 0.34 Other | | 0.2421 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 364 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644549 -2163.2316 -2163.2316 -1562.5604 299.51192 -199.45174 -4787.7414 -2163.2316 0 644600 -2163.3423 -2163.3423 54.089825 -438.23795 -126.5583 727.06573 -2163.3423 0 644700 -2163.3476 -2163.3476 80.884166 72.81189 99.08775 70.752859 -2163.3476 0 644800 -2163.3477 -2163.3477 -11.368666 -8.71292 -8.2904689 -17.102609 -2163.3477 0 644900 -2163.3478 -2163.3478 -1.1248722 -1.7554424 -2.7227365 1.1035622 -2163.3478 0 645000 -2163.3478 -2163.3478 0.49422667 0.20156364 -0.71396596 1.9950823 -2163.3478 0 645100 -2163.3478 -2163.3478 -0.022425846 -0.04447604 0.0079999256 -0.030801424 -2163.3478 0 645200 -2163.3478 -2163.3478 -0.0065100043 -0.032403911 -0.022244476 0.035118374 -2163.3478 0 645275 -2163.3478 -2163.3478 -0.0010909306 -0.028093263 0.026562868 -0.0017423961 -2163.3478 0 Loop time of 2.87256 on 1 procs for 726 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 = -2163.23156543 -2163.34776313 -2163.34776313 Force two-norm initial, final = 18.3421 0.000146427 Force max component initial, final = 17.9845 0.000105469 Final line search alpha, max atom move = 1 0.000105469 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 56.58 Neigh | 0.85475 | 0.85475 | 0.85475 | 0.0 | 29.76 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 5.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.03 Other | | 0.2455 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 454 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645275 -2164.5635 -2164.5635 -1658.9715 255.24507 -197.23668 -5034.9228 -2164.5635 0 645300 -2164.6811 -2164.6811 -77.584783 23.932218 -146.51344 -110.17313 -2164.6811 0 645400 -2164.6953 -2164.6953 5.4120569 5.82703 -0.64828997 11.057431 -2164.6953 0 645500 -2164.6963 -2164.6963 2.5383749 4.5005276 1.6502638 1.4643333 -2164.6963 0 645600 -2164.6964 -2164.6964 1.8058655 -1.364104 2.9743457 3.8073548 -2164.6964 0 645700 -2164.6964 -2164.6964 -1.0420105 -3.0952813 -0.66791341 0.63716314 -2164.6964 0 645800 -2164.6964 -2164.6964 -0.44777373 -0.76009521 -0.76343334 0.18020735 -2164.6964 0 645900 -2164.6964 -2164.6964 0.12267567 0.33193902 -0.083828308 0.1199163 -2164.6964 0 646000 -2164.6964 -2164.6964 0.084389316 1.0469994 -0.11150417 -0.68232733 -2164.6964 0 646100 -2164.6964 -2164.6964 0.065505572 0.014917974 0.16450118 0.017097558 -2164.6964 0 646200 -2164.6964 -2164.6964 0.018845234 0.0061763266 0.069810114 -0.019450737 -2164.6964 0 646227 -2164.6964 -2164.6964 -0.0076341127 -0.0077568001 -0.02701791 0.011872372 -2164.6964 0 Loop time of 3.37298 on 1 procs for 952 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.56352255 -2164.69637341 -2164.69637341 Force two-norm initial, final = 19.2796 0.000135772 Force max component initial, final = 18.904 0.000101397 Final line search alpha, max atom move = 1 0.000101397 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1701 | 2.1701 | 2.1701 | 0.0 | 64.34 Neigh | 0.70041 | 0.70041 | 0.70041 | 0.0 | 20.77 Comm | 0.23626 | 0.23626 | 0.23626 | 0.0 | 7.00 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.03 Other | | 0.2649 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 412 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646227 -2165.9438 -2165.9438 -1710.5858 133.72273 -182.83302 -5082.6472 -2165.9438 0 646300 -2166.0764 -2166.0764 -6.000802 -9.6074094 26.302069 -34.697066 -2166.0764 0 646400 -2166.0799 -2166.0799 -70.282501 19.948486 -74.153086 -156.6429 -2166.0799 0 646500 -2166.0801 -2166.0801 -9.2580501 -16.637318 -12.953222 1.8163891 -2166.0801 0 646600 -2166.0802 -2166.0802 3.1555703 0.59881826 7.4019994 1.4658932 -2166.0802 0 646700 -2166.0802 -2166.0802 0.27853547 0.21723389 0.31492472 0.3034478 -2166.0802 0 646769 -2166.0802 -2166.0802 0.075699026 0.10302739 0.034767716 0.089301974 -2166.0802 0 Loop time of 2.1842 on 1 procs for 542 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 = -2165.9437637 -2166.08016506 -2166.08016506 Force two-norm initial, final = 19.4376 0.000599902 Force max component initial, final = 19.0738 0.000386398 Final line search alpha, max atom move = 1 0.000386398 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 54.78 Neigh | 0.71713 | 0.71713 | 0.71713 | 0.0 | 32.83 Comm | 0.090122 | 0.090122 | 0.090122 | 0.0 | 4.13 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.03 Other | | 0.1797 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 400 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646769 -2167.2528 -2167.2528 -1553.8945 26.272992 -70.325481 -4617.631 -2167.2528 0 646800 -2167.3578 -2167.3578 -20.434799 -90.653436 20.997229 8.3518107 -2167.3578 0 646900 -2167.3677 -2167.3677 -21.17996 -44.422234 -45.970538 26.852891 -2167.3677 0 647000 -2167.368 -2167.368 3.4215446 -1.9309744 3.4610582 8.73455 -2167.368 0 647100 -2167.3681 -2167.3681 -0.56497606 -0.69624539 -0.036629262 -0.96205352 -2167.3681 0 647200 -2167.3681 -2167.3681 -0.15793886 -0.34398044 0.03842713 -0.16826326 -2167.3681 0 647300 -2167.3681 -2167.3681 0.1720443 -0.67282643 0.96317633 0.225783 -2167.3681 0 647400 -2167.3681 -2167.3681 0.15107543 0.30131763 -0.17412858 0.32603725 -2167.3681 0 647500 -2167.3681 -2167.3681 0.047592466 0.16486749 -0.042956464 0.020866369 -2167.3681 0 647600 -2167.3681 -2167.3681 0.0064878685 -0.014850464 0.01633118 0.01798289 -2167.3681 0 647696 -2167.3681 -2167.3681 0.0020498117 0.004497569 0.0012672718 0.00038459434 -2167.3681 0 Loop time of 3.26869 on 1 procs for 927 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 = -2167.25283151 -2167.36807168 -2167.36807168 Force two-norm initial, final = 17.6502 2.45623e-05 Force max component initial, final = 17.3203 1.68606e-05 Final line search alpha, max atom move = 1 1.68606e-05 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0807 | 2.0807 | 2.0807 | 0.0 | 63.66 Neigh | 0.82263 | 0.82263 | 0.82263 | 0.0 | 25.17 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 3.58 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.03 Other | | 0.247 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 410 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647696 -2168.3096 -2168.3096 -1227.5858 -135.87116 62.232651 -3609.119 -2168.3096 0 647700 -2168.3365 -2168.3365 -353.83714 1864.8862 1937.5918 -4863.9895 -2168.3365 0 647800 -2168.379 -2168.379 -107.39355 63.457022 -180.06096 -205.57671 -2168.379 0 647900 -2168.3796 -2168.3796 3.5918414 6.781605 1.5126231 2.4812963 -2168.3796 0 648000 -2168.3796 -2168.3796 0.48872148 -1.3420826 0.84891088 1.9593361 -2168.3796 0 648100 -2168.3796 -2168.3796 -0.19647443 -0.10227907 -0.54859504 0.06145081 -2168.3796 0 648186 -2168.3796 -2168.3796 -0.0020713139 -0.11807797 0.054174952 0.057689081 -2168.3796 0 Loop time of 2.09126 on 1 procs for 490 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.30964427 -2168.37964746 -2168.37964746 Force two-norm initial, final = 13.8068 0.000547462 Force max component initial, final = 13.5316 0.000442528 Final line search alpha, max atom move = 1 0.000442528 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 50.81 Neigh | 0.79081 | 0.79081 | 0.79081 | 0.0 | 37.82 Comm | 0.092774 | 0.092774 | 0.092774 | 0.0 | 4.44 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.03 Other | | 0.1445 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 380 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648186 -2168.9065 -2168.9065 -703.62436 -335.49624 217.66104 -1993.0379 -2168.9065 0 648200 -2168.9234 -2168.9234 55.132999 71.396445 94.89568 -0.89312894 -2168.9234 0 648300 -2168.9268 -2168.9268 91.426333 63.706132 141.32336 69.249509 -2168.9268 0 648400 -2168.9271 -2168.9271 -2.8323739 -0.41804698 -1.6167 -6.4623747 -2168.9271 0 648500 -2168.9271 -2168.9271 1.3337685 0.43758923 5.3851518 -1.8214356 -2168.9271 0 648600 -2168.9271 -2168.9271 -2.4347833 -0.67849772 -3.403257 -3.2225952 -2168.9271 0 648700 -2168.9271 -2168.9271 0.059806569 0.15407972 -0.16046662 0.1858066 -2168.9271 0 648800 -2168.9271 -2168.9271 -0.039176812 0.037623388 -0.12395002 -0.031203801 -2168.9271 0 648900 -2168.9271 -2168.9271 -0.085976448 -0.065822482 -0.090282529 -0.10182433 -2168.9271 0 649000 -2168.9271 -2168.9271 -0.019631205 0.040959541 -0.050049923 -0.049803233 -2168.9271 0 649100 -2168.9271 -2168.9271 0.0084068427 0.009945051 0.015129591 0.00014588576 -2168.9271 0 649164 -2168.9271 -2168.9271 -0.0023231288 -0.001969958 -0.00098514797 -0.0040142804 -2168.9271 0 Loop time of 3.3827 on 1 procs for 978 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 = -2168.90649416 -2168.92712023 -2168.92712023 Force two-norm initial, final = 7.76286 2.4129e-05 Force max component initial, final = 7.47008 1.50465e-05 Final line search alpha, max atom move = 1 1.50465e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2288 | 2.2288 | 2.2288 | 0.0 | 65.89 Neigh | 0.75002 | 0.75002 | 0.75002 | 0.0 | 22.17 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 3.32 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.03 Other | | 0.2901 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 377 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649164 -2168.9108 -2168.9108 -1.0847642 -501.89333 423.64522 74.99382 -2168.9108 0 649200 -2168.9109 -2168.9109 -1.0385822 3.3149411 0.40086936 -6.8315572 -2168.9109 0 649300 -2168.9109 -2168.9109 -0.41067172 1.5465953 -2.0869149 -0.69169554 -2168.9109 0 649400 -2168.9109 -2168.9109 0.018692328 -0.16868184 0.26268146 -0.037922631 -2168.9109 0 649500 -2168.9109 -2168.9109 0.0038256455 -0.031161429 0.034582936 0.0080554288 -2168.9109 0 649600 -2168.9109 -2168.9109 -8.5075748e-05 0.00021619706 -0.00043298025 -3.8444049e-05 -2168.9109 0 649700 -2168.9109 -2168.9109 -2.2036854e-06 1.0724044e-06 -4.6633914e-06 -3.0200691e-06 -2168.9109 0 649774 -2168.9109 -2168.9109 -8.478413e-09 2.7501458e-08 3.0556498e-08 -8.3493194e-08 -2168.9109 0 Loop time of 1.42535 on 1 procs for 610 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 = -2168.91076168 -2168.91093087 -2168.91093087 Force two-norm initial, final = 2.47801 4.80019e-10 Force max component initial, final = 1.88082 3.12883e-10 Final line search alpha, max atom move = 1 3.12883e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 72.75 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 12.66 Comm | 0.056781 | 0.056781 | 0.056781 | 0.0 | 3.98 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.1503 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649774 -2168.359 -2168.359 686.56726 -657.22479 624.42058 2092.506 -2168.359 0 649800 -2168.378 -2168.378 40.71813 110.45801 -98.376992 110.07337 -2168.378 0 649900 -2168.3803 -2168.3803 6.2250988 -3.4386546 -3.4876043 25.601555 -2168.3803 0 650000 -2168.3803 -2168.3803 1.7910688 1.4020564 3.0764374 0.89471251 -2168.3803 0 650100 -2168.3803 -2168.3803 -0.49915228 -1.2078657 -0.70775357 0.41816243 -2168.3803 0 650200 -2168.3803 -2168.3803 0.34145718 -0.72160328 0.37148067 1.3744942 -2168.3803 0 650300 -2168.3803 -2168.3803 -0.030221921 -0.0894888 0.089237646 -0.09041461 -2168.3803 0 650400 -2168.3803 -2168.3803 0.075151543 0.07808887 0.0077200467 0.13964571 -2168.3803 0 650500 -2168.3803 -2168.3803 9.788772e-07 -0.0030926353 0.0017831627 0.0013124092 -2168.3803 0 650600 -2168.3803 -2168.3803 4.7313702e-05 0.00015959233 0.00040272519 -0.00042037642 -2168.3803 0 650663 -2168.3803 -2168.3803 -4.455382e-05 -0.00086470681 0.0010815167 -0.00035047131 -2168.3803 0 Loop time of 2.03188 on 1 procs for 889 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 = -2168.35902564 -2168.38034566 -2168.38034566 Force two-norm initial, final = 8.69111 5.38537e-06 Force max component initial, final = 7.84155 4.05316e-06 Final line search alpha, max atom move = 1 4.05316e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 62.91 Neigh | 0.51633 | 0.51633 | 0.51633 | 0.0 | 25.41 Comm | 0.074727 | 0.074727 | 0.074727 | 0.0 | 3.68 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.05 Other | | 0.1613 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 422 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650663 -2167.4365 -2167.4365 1234.4004 -681.18255 738.44304 3645.9407 -2167.4365 0 650700 -2167.4928 -2167.4928 146.57673 7.5925856 319.68526 112.45234 -2167.4928 0 650800 -2167.4964 -2167.4964 -40.120562 -44.362476 -75.862799 -0.13641196 -2167.4964 0 650900 -2167.4966 -2167.4966 7.280617 3.0274446 7.8042986 11.010108 -2167.4966 0 651000 -2167.4966 -2167.4966 -9.7416375 -3.1542136 -29.751366 3.6806675 -2167.4966 0 651100 -2167.4966 -2167.4966 0.48338828 0.94154227 -1.6518291 2.1604517 -2167.4966 0 651200 -2167.4966 -2167.4966 -0.08130406 -0.16565954 -0.6759489 0.59769626 -2167.4966 0 651300 -2167.4966 -2167.4966 -0.080325596 -0.0009345117 -0.21362415 -0.026418128 -2167.4966 0 651400 -2167.4966 -2167.4966 0.029430755 0.017426928 0.065509409 0.00535593 -2167.4966 0 651435 -2167.4966 -2167.4966 -0.03748372 -0.033067243 -0.032154035 -0.047229881 -2167.4966 0 Loop time of 1.919 on 1 procs for 772 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 = -2167.43651031 -2167.49660716 -2167.49660716 Force two-norm initial, final = 14.4297 0.000378501 Force max component initial, final = 13.6651 0.000177007 Final line search alpha, max atom move = 1 0.000177007 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 63.65 Neigh | 0.42682 | 0.42682 | 0.42682 | 0.0 | 22.24 Comm | 0.064831 | 0.064831 | 0.064831 | 0.0 | 3.38 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.05 Other | | 0.2047 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 360 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651435 -2166.3631 -2166.3631 1485.2743 -707.44995 754.45031 4408.8225 -2166.3631 0 651500 -2166.4451 -2166.4451 -105.44743 -211.37848 1.1377634 -106.10158 -2166.4451 0 651600 -2166.4482 -2166.4482 -113.5334 42.056797 -308.10526 -74.551751 -2166.4482 0 651700 -2166.4483 -2166.4483 2.129059 3.1950261 0.64365159 2.5484993 -2166.4483 0 651800 -2166.4483 -2166.4483 0.37349604 1.0368279 -1.1710433 1.2547036 -2166.4483 0 651900 -2166.4483 -2166.4483 0.097955926 0.74485917 -0.13020646 -0.32078493 -2166.4483 0 652000 -2166.4483 -2166.4483 0.51746245 0.96892473 0.22042669 0.36303592 -2166.4483 0 652100 -2166.4483 -2166.4483 -0.13751181 -0.34387481 0.23771203 -0.30637266 -2166.4483 0 652149 -2166.4483 -2166.4483 0.29546229 0.44911115 0.22033306 0.21694268 -2166.4483 0 Loop time of 3.12504 on 1 procs for 714 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.36308604 -2166.44830916 -2166.44830916 Force two-norm initial, final = 17.2883 0.00212475 Force max component initial, final = 16.5292 0.00168461 Final line search alpha, max atom move = 1 0.00168461 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8663 | 1.8663 | 1.8663 | 0.0 | 59.72 Neigh | 0.84695 | 0.84695 | 0.84695 | 0.0 | 27.10 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 4.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.03 Other | | 0.2579 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 344 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652149 -2165.292 -2165.292 1542.2641 -655.42294 708.39645 4573.8187 -2165.292 0 652200 -2165.3775 -2165.3775 -50.195585 -107.25453 -34.870256 -8.4619678 -2165.3775 0 652300 -2165.3814 -2165.3814 131.46192 65.309029 35.558055 293.51867 -2165.3814 0 652400 -2165.3818 -2165.3818 0.22422572 -2.3237985 -2.9359652 5.9324409 -2165.3818 0 652500 -2165.3818 -2165.3818 -3.2587529 -4.9330111 -1.3268628 -3.5163848 -2165.3818 0 652600 -2165.3818 -2165.3818 -2.6497798 -0.78694368 -3.5394503 -3.6229455 -2165.3818 0 652700 -2165.3818 -2165.3818 0.078911919 0.01134273 0.39368138 -0.16828835 -2165.3818 0 652800 -2165.3818 -2165.3818 0.0044356444 -0.06075796 -0.038423298 0.11248819 -2165.3818 0 652900 -2165.3818 -2165.3818 -0.00056392617 -0.0002359953 -0.0011763574 -0.00027942576 -2165.3818 0 652942 -2165.3818 -2165.3818 -2.1647269e-05 0.00057426686 -0.0012956544 0.00065644569 -2165.3818 0 Loop time of 1.89476 on 1 procs for 793 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 = -2165.29197049 -2165.38177019 -2165.38177019 Force two-norm initial, final = 17.8478 6.09554e-06 Force max component initial, final = 17.1537 4.8607e-06 Final line search alpha, max atom move = 1 4.8607e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 64.10 Neigh | 0.45764 | 0.45764 | 0.45764 | 0.0 | 24.15 Comm | 0.064964 | 0.064964 | 0.064964 | 0.0 | 3.43 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.1565 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 358 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652942 -2164.3164 -2164.3164 1442.7707 -597.94041 616.04341 4310.209 -2164.3164 0 653000 -2164.3924 -2164.3924 -176.34692 -131.19348 -505.09221 107.24495 -2164.3924 0 653100 -2164.3945 -2164.3945 191.34175 -5.7868514 154.40136 425.41074 -2164.3945 0 653200 -2164.3947 -2164.3947 -1.3518627 -0.33965474 -7.6889304 3.972997 -2164.3947 0 653300 -2164.3947 -2164.3947 0.81008544 1.424962 1.3412074 -0.33591316 -2164.3947 0 653400 -2164.3947 -2164.3947 -0.0025963913 -0.10730511 0.011124763 0.088391177 -2164.3947 0 653500 -2164.3947 -2164.3947 -0.34858191 -0.096069325 -0.97693415 0.027257748 -2164.3947 0 653600 -2164.3947 -2164.3947 0.0021744316 -0.0040393187 -0.0069020479 0.017464661 -2164.3947 0 653700 -2164.3947 -2164.3947 0.00017497647 0.00041078296 -7.2033349e-05 0.0001861798 -2164.3947 0 653744 -2164.3947 -2164.3947 -1.2704223e-07 2.5516407e-07 2.7511198e-07 -9.1140274e-07 -2164.3947 0 Loop time of 1.87522 on 1 procs for 802 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 = -2164.31640909 -2164.39470817 -2164.39470817 Force two-norm initial, final = 16.779 7.62713e-09 Force max component initial, final = 16.171 3.41926e-09 Final line search alpha, max atom move = 1 3.41926e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 64.31 Neigh | 0.44693 | 0.44693 | 0.44693 | 0.0 | 23.83 Comm | 0.084122 | 0.084122 | 0.084122 | 0.0 | 4.49 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.1373 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 350 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653744 -2163.4796 -2163.4796 1248.7589 -511.88428 516.08422 3742.0768 -2163.4796 0 653800 -2163.5368 -2163.5368 -77.94825 -82.047908 -55.789653 -96.007188 -2163.5368 0 653900 -2163.539 -2163.539 1.3048532 -3.6685608 3.9197879 3.6633325 -2163.539 0 654000 -2163.539 -2163.539 -0.39489614 -0.53360651 -0.42991369 -0.22116821 -2163.539 0 654100 -2163.539 -2163.539 -6.8079433 1.1914454 -12.084602 -9.5306732 -2163.539 0 654200 -2163.539 -2163.539 -0.043620662 -0.40460929 0.033308095 0.24043921 -2163.539 0 654300 -2163.539 -2163.539 0.024616568 -0.56295258 0.048453968 0.58834832 -2163.539 0 654400 -2163.539 -2163.539 -0.11872347 0.12106452 0.10618784 -0.58342278 -2163.539 0 654500 -2163.539 -2163.539 -0.0013689616 -0.0048371783 -0.0015795301 0.0023098236 -2163.539 0 654600 -2163.539 -2163.539 -0.0018364505 -0.0044918425 -0.0020334569 0.0010159479 -2163.539 0 654682 -2163.539 -2163.539 -0.0020363252 -0.006238653 -0.0022991424 0.0024288198 -2163.539 0 Loop time of 2.09237 on 1 procs for 938 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 = -2163.47956054 -2163.53903213 -2163.53903213 Force two-norm initial, final = 14.5567 6.95693e-05 Force max component initial, final = 14.0445 2.34233e-05 Final line search alpha, max atom move = 1 2.34233e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3977 | 1.3977 | 1.3977 | 0.0 | 66.80 Neigh | 0.45034 | 0.45034 | 0.45034 | 0.0 | 21.52 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 4.56 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.05 Other | | 0.1475 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 378 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654682 -2162.803 -2162.803 1019.619 -405.85585 408.28567 3056.4271 -2162.803 0 654700 -2162.8368 -2162.8368 13.240498 -73.75984 107.90529 5.5760489 -2162.8368 0 654800 -2162.8425 -2162.8425 65.23928 33.769444 79.274384 82.674013 -2162.8425 0 654900 -2162.8428 -2162.8428 -0.092854865 4.7115673 -1.0970025 -3.8931294 -2162.8428 0 655000 -2162.8428 -2162.8428 -8.4970743 1.8961597 -16.104573 -11.28281 -2162.8428 0 655100 -2162.8428 -2162.8428 -0.36879439 -0.25522056 -0.41123226 -0.43993036 -2162.8428 0 655200 -2162.8428 -2162.8428 0.3706077 1.1629256 -0.26109264 0.20999009 -2162.8428 0 655300 -2162.8428 -2162.8428 -0.024718053 -0.024150582 -0.032684216 -0.017319361 -2162.8428 0 655400 -2162.8428 -2162.8428 2.8089036e-05 -0.00028954189 -0.00031814675 0.00069195575 -2162.8428 0 655500 -2162.8428 -2162.8428 -1.1174138e-06 -1.6657813e-06 -1.3182324e-06 -3.6822781e-07 -2162.8428 0 655519 -2162.8428 -2162.8428 -6.0274446e-08 -1.3539729e-08 -5.9970479e-08 -1.0731313e-07 -2162.8428 0 Loop time of 2.06307 on 1 procs for 837 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 = -2162.80298116 -2162.84283098 -2162.84283098 Force two-norm initial, final = 11.8774 5.47087e-10 Force max component initial, final = 11.4748 4.02881e-10 Final line search alpha, max atom move = 1 4.02881e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 64.89 Neigh | 0.44481 | 0.44481 | 0.44481 | 0.0 | 21.56 Comm | 0.06858 | 0.06858 | 0.06858 | 0.0 | 3.32 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.05 Other | | 0.2098 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 408 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655519 -2162.2937 -2162.2937 763.17803 -314.15851 298.91277 2304.7798 -2162.2937 0 655600 -2162.3161 -2162.3161 -2.4546324 -11.757071 9.8300895 -5.4369156 -2162.3161 0 655700 -2162.3166 -2162.3166 8.3316957 -25.549231 4.5817999 45.962518 -2162.3166 0 655800 -2162.3166 -2162.3166 6.7182976 10.784598 8.0403158 1.3299791 -2162.3166 0 655900 -2162.3166 -2162.3166 0.26177034 0.35891297 0.03549637 0.39090167 -2162.3166 0 656000 -2162.3166 -2162.3166 -0.098296543 -0.036345103 -0.10247029 -0.15607424 -2162.3166 0 656100 -2162.3166 -2162.3166 0.012616171 -0.16253042 0.099635571 0.10074336 -2162.3166 0 656200 -2162.3166 -2162.3166 -0.0028111398 -0.011885334 0.014226157 -0.010774242 -2162.3166 0 656300 -2162.3166 -2162.3166 1.5693327e-05 -4.2776269e-05 0.00018744349 -9.7587236e-05 -2162.3166 0 656400 -2162.3166 -2162.3166 -1.9419416e-06 -2.4187766e-05 2.453354e-05 -6.1715993e-06 -2162.3166 0 656500 -2162.3166 -2162.3166 9.6063006e-08 5.5847415e-08 1.5940188e-07 7.2939727e-08 -2162.3166 0 656516 -2162.3166 -2162.3166 -8.3208253e-08 -8.0617792e-08 -5.2129841e-08 -1.1687712e-07 -2162.3166 0 Loop time of 3.49297 on 1 procs for 997 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 = -2162.29367577 -2162.31662196 -2162.31662196 Force two-norm initial, final = 8.95639 6.08788e-10 Force max component initial, final = 8.65514 4.38905e-10 Final line search alpha, max atom move = 1 4.38905e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3894 | 2.3894 | 2.3894 | 0.0 | 68.41 Neigh | 0.65158 | 0.65158 | 0.65158 | 0.0 | 18.65 Comm | 0.18383 | 0.18383 | 0.18383 | 0.0 | 5.26 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.03 Other | | 0.2668 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656516 -2161.9558 -2161.9558 491.44051 -240.17163 191.17796 1523.3152 -2161.9558 0 656600 -2161.9658 -2161.9658 4.2346106 0.71284676 -4.8352049 16.82619 -2161.9658 0 656700 -2161.9659 -2161.9659 0.3105184 -1.2906571 0.22418755 1.9980247 -2161.9659 0 656800 -2161.9659 -2161.9659 -0.69076202 -1.0406476 -0.23486982 -0.7967686 -2161.9659 0 656900 -2161.9659 -2161.9659 -0.058014722 -0.2090421 0.24178908 -0.20679114 -2161.9659 0 656933 -2161.9659 -2161.9659 -0.12339421 -0.12382505 -0.29593246 0.049574892 -2161.9659 0 Loop time of 1.68764 on 1 procs for 417 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 = -2161.9557608 -2161.96592632 -2161.96592632 Force two-norm initial, final = 5.93484 0.00125844 Force max component initial, final = 5.72169 0.00111168 Final line search alpha, max atom move = 1 0.00111168 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88705 | 0.88705 | 0.88705 | 0.0 | 52.56 Neigh | 0.49787 | 0.49787 | 0.49787 | 0.0 | 29.50 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 6.65 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.03 Other | | 0.1899 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 268 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656933 -2161.7891 -2161.7891 258.99715 -90.58665 94.883148 772.69495 -2161.7891 0 657000 -2161.7917 -2161.7917 0.40774734 1.4579849 -2.6076052 2.3728623 -2161.7917 0 657100 -2161.7917 -2161.7917 -21.776473 -45.611371 24.740595 -44.458645 -2161.7917 0 657200 -2161.7917 -2161.7917 0.9831261 -0.9848299 0.80271372 3.1314945 -2161.7917 0 657300 -2161.7917 -2161.7917 0.14013289 0.0042897138 0.23281211 0.18329685 -2161.7917 0 657400 -2161.7917 -2161.7917 0.28476425 0.13993311 0.80010909 -0.085749445 -2161.7917 0 657500 -2161.7917 -2161.7917 0.010055372 0.063025209 -0.0050066029 -0.027852489 -2161.7917 0 657600 -2161.7917 -2161.7917 -0.037315124 -0.015528208 -0.035867169 -0.060549996 -2161.7917 0 657700 -2161.7917 -2161.7917 0.0065912813 0.0082009198 0.0043043269 0.0072685971 -2161.7917 0 657800 -2161.7917 -2161.7917 0.0008048567 -5.0320091e-05 0.00066224379 0.0018026464 -2161.7917 0 657900 -2161.7917 -2161.7917 0.0081101456 0.0086525122 0.015548757 0.00012916746 -2161.7917 0 657953 -2161.7917 -2161.7917 -0.00080040833 -0.00099064672 -0.0013958535 -1.472483e-05 -2161.7917 0 Loop time of 3.17684 on 1 procs for 1020 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 = -2161.78910051 -2161.79171961 -2161.79171961 Force two-norm initial, final = 2.99187 1.78731e-05 Force max component initial, final = 2.90269 5.244e-06 Final line search alpha, max atom move = 1 5.244e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2788 | 2.2788 | 2.2788 | 0.0 | 71.73 Neigh | 0.40913 | 0.40913 | 0.40913 | 0.0 | 12.88 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 5.11 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.3253 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 234 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657953 -2161.7938 -2161.7938 -10.458879 -10.813499 -4.0063794 -16.55676 -2161.7938 0 658000 -2161.7938 -2161.7938 -0.39484931 0.59666679 -1.5201478 -0.26106694 -2161.7938 0 658100 -2161.7938 -2161.7938 -0.012323101 0.0073360215 -0.0064246397 -0.037880686 -2161.7938 0 658193 -2161.7938 -2161.7938 -0.0062173243 -0.0027243694 0.037564276 -0.053491879 -2161.7938 0 Loop time of 0.655784 on 1 procs for 240 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 = -2161.79380923 -2161.79380958 -2161.79380958 Force two-norm initial, final = 0.0758595 0.000254263 Force max component initial, final = 0.0622014 0.000200961 Final line search alpha, max atom move = 1 0.000200961 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 78.56 Neigh | 0.036108 | 0.036108 | 0.036108 | 0.0 | 5.51 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 1.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Other | | 0.09197 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 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 : 658193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658193 -2161.9696 -2161.9696 -254.83866 126.55709 -100.10376 -790.96932 -2161.9696 0 658200 -2161.9713 -2161.9713 -22.938333 -16.700378 -29.930198 -22.184423 -2161.9713 0 658300 -2161.9722 -2161.9722 6.667946 52.767483 -33.895108 1.1314625 -2161.9722 0 658400 -2161.9722 -2161.9722 -0.69169815 -0.71850568 -0.94475457 -0.4118342 -2161.9722 0 658500 -2161.9722 -2161.9722 -1.0793946 -1.9275662 -1.0462014 -0.2644161 -2161.9722 0 658600 -2161.9722 -2161.9722 0.036713274 0.14778613 0.025945706 -0.063592013 -2161.9722 0 658700 -2161.9722 -2161.9722 0.057525392 0.15324033 0.097890065 -0.078554222 -2161.9722 0 658800 -2161.9722 -2161.9722 0.029833858 0.045843935 0.0050295113 0.038628127 -2161.9722 0 658900 -2161.9722 -2161.9722 0.010145177 -0.031159089 0.030273834 0.031320786 -2161.9722 0 659000 -2161.9722 -2161.9722 -0.0036033719 0.052069972 -0.008229534 -0.054650554 -2161.9722 0 659100 -2161.9722 -2161.9722 0.0028150742 -0.0022873802 -0.01684441 0.027577013 -2161.9722 0 659200 -2161.9722 -2161.9722 0.008174903 0.00011255786 0.0082388708 0.01617328 -2161.9722 0 659300 -2161.9722 -2161.9722 0.0012211651 0.00019169414 -0.0022491276 0.0057209286 -2161.9722 0 659400 -2161.9722 -2161.9722 0.0014836026 -0.0045508076 0.017975449 -0.0089738337 -2161.9722 0 659413 -2161.9722 -2161.9722 -0.00066635212 -0.00031796757 -0.0003650581 -0.0013160307 -2161.9722 0 Loop time of 3.72324 on 1 procs for 1220 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 = -2161.96961919 -2161.97223471 -2161.97223471 Force two-norm initial, final = 3.0768 8.50829e-06 Force max component initial, final = 2.97155 4.94415e-06 Final line search alpha, max atom move = 1 4.94415e-06 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.802 | 2.802 | 2.802 | 0.0 | 75.26 Neigh | 0.42687 | 0.42687 | 0.42687 | 0.0 | 11.46 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 3.54 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.04 Other | | 0.361 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 242 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659413 -2162.3167 -2162.3167 -468.16838 230.91997 -183.34802 -1452.0771 -2162.3167 0 659500 -2162.3264 -2162.3264 -76.151706 -59.114811 -45.239413 -124.10089 -2162.3264 0 659600 -2162.3265 -2162.3265 -2.3921134 -2.2988584 -2.1221984 -2.7552834 -2162.3265 0 659700 -2162.3266 -2162.3266 0.33513845 -0.60905235 0.78892897 0.82553874 -2162.3266 0 659800 -2162.3266 -2162.3266 -5.2628034 -3.2736008 -7.9379494 -4.57686 -2162.3266 0 659900 -2162.3266 -2162.3266 0.059739428 0.049355941 0.075291225 0.054571118 -2162.3266 0 660000 -2162.3266 -2162.3266 -0.024094721 -0.083423797 -0.002537287 0.013676922 -2162.3266 0 660100 -2162.3266 -2162.3266 -0.0024811552 -0.0089484647 -0.00052111059 0.0020261097 -2162.3266 0 660200 -2162.3266 -2162.3266 1.553473e-07 1.3708971e-07 7.0710679e-08 2.582415e-07 -2162.3266 0 660300 -2162.3266 -2162.3266 5.4530662e-07 4.447678e-07 5.8183337e-07 6.093187e-07 -2162.3266 0 660341 -2162.3266 -2162.3266 1.4656976e-07 1.4793025e-07 3.1268622e-07 -2.0907179e-08 -2162.3266 0 Loop time of 3.17938 on 1 procs for 928 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 = -2162.31669663 -2162.32655149 -2162.32655149 Force two-norm initial, final = 5.65857 1.31969e-09 Force max component initial, final = 5.45483 1.17449e-09 Final line search alpha, max atom move = 1 1.17449e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2182 | 2.2182 | 2.2182 | 0.0 | 69.77 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 18.27 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 3.33 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.03 Other | | 0.2732 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 324 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660341 -2162.8333 -2162.8333 -708.29191 286.48705 -272.89438 -2138.4684 -2162.8333 0 660400 -2162.8545 -2162.8545 -54.973329 14.13864 -132.37341 -46.685216 -2162.8545 0 660500 -2162.8551 -2162.8551 -4.6723878 6.2338135 3.1368294 -23.387806 -2162.8551 0 660600 -2162.8551 -2162.8551 -8.1076651 -14.308453 2.1876777 -12.202221 -2162.8551 0 660700 -2162.8551 -2162.8551 1.4368057 2.230403 2.9458312 -0.86581721 -2162.8551 0 660800 -2162.8551 -2162.8551 -0.0025230071 0.073733743 -0.32366048 0.24235771 -2162.8551 0 660900 -2162.8551 -2162.8551 0.077352918 0.0528164 0.22235265 -0.043110301 -2162.8551 0 661000 -2162.8551 -2162.8551 0.058260498 0.23034047 -0.02031664 -0.03524234 -2162.8551 0 661100 -2162.8551 -2162.8551 -0.038547468 -0.046230394 -0.033117391 -0.036294619 -2162.8551 0 661145 -2162.8551 -2162.8551 0.0070307845 0.0065672646 0.0061081013 0.0084169878 -2162.8551 0 Loop time of 2.83903 on 1 procs for 804 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 = -2162.83334255 -2162.85509124 -2162.85509124 Force two-norm initial, final = 8.30545 6.08141e-05 Force max component initial, final = 8.03222 3.16151e-05 Final line search alpha, max atom move = 1 3.16151e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8829 | 1.8829 | 1.8829 | 0.0 | 66.32 Neigh | 0.63411 | 0.63411 | 0.63411 | 0.0 | 22.34 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 3.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.2107 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 356 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661145 -2163.5172 -2163.5172 -920.08284 347.76373 -352.9953 -2755.0169 -2163.5172 0 661200 -2163.5525 -2163.5525 -20.088207 -19.492557 -12.81129 -27.960774 -2163.5525 0 661300 -2163.5543 -2163.5543 -5.8922242 -3.4454015 -36.163743 21.932472 -2163.5543 0 661400 -2163.5543 -2163.5543 17.850493 3.3861549 34.745596 15.419729 -2163.5543 0 661500 -2163.5543 -2163.5543 -0.58117224 -0.57426901 -0.54515345 -0.62409426 -2163.5543 0 661600 -2163.5543 -2163.5543 -5.6997002 -6.0950571 -4.3761504 -6.6278929 -2163.5543 0 661700 -2163.5543 -2163.5543 0.03664476 0.32499867 -0.48405774 0.26899335 -2163.5543 0 661800 -2163.5543 -2163.5543 0.15457243 -0.043452786 0.3877737 0.11939636 -2163.5543 0 661900 -2163.5543 -2163.5543 -0.013863209 0.016964866 -0.13054155 0.07198706 -2163.5543 0 662000 -2163.5543 -2163.5543 -0.065235668 -0.063410019 0.0081120567 -0.14040904 -2163.5543 0 662100 -2163.5543 -2163.5543 0.04385476 0.028492311 0.014880409 0.088191558 -2163.5543 0 662200 -2163.5543 -2163.5543 -0.043954506 -0.27973031 0.053732813 0.094133975 -2163.5543 0 662251 -2163.5543 -2163.5543 0.0086886814 0.023117522 -0.015997678 0.0189462 -2163.5543 0 Loop time of 3.82627 on 1 procs for 1106 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 = -2163.51719983 -2163.55434922 -2163.55434922 Force two-norm initial, final = 10.6921 0.000144671 Force max component initial, final = 10.3459 8.67867e-05 Final line search alpha, max atom move = 1 8.67867e-05 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4415 | 2.4415 | 2.4415 | 0.0 | 63.81 Neigh | 0.8047 | 0.8047 | 0.8047 | 0.0 | 21.03 Comm | 0.20517 | 0.20517 | 0.20517 | 0.0 | 5.36 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.03 Other | | 0.3734 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 414 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662251 -2164.358 -2164.358 -1098.4042 449.61144 -432.54286 -3312.2812 -2164.358 0 662300 -2164.4096 -2164.4096 -20.226966 -53.580818 -2.8832637 -4.2168153 -2164.4096 0 662400 -2164.4125 -2164.4125 -17.041947 24.901729 -27.154142 -48.873427 -2164.4125 0 662500 -2164.4126 -2164.4126 5.9253604 -7.3877013 14.661438 10.502344 -2164.4126 0 662600 -2164.4126 -2164.4126 2.2208254 3.576654 2.9008021 0.18502007 -2164.4126 0 662700 -2164.4126 -2164.4126 -5.3403932 -13.814807 6.2599058 -8.4662788 -2164.4126 0 662800 -2164.4126 -2164.4126 -1.9012583 -0.57203567 -2.7359861 -2.3957531 -2164.4126 0 662900 -2164.4126 -2164.4126 0.17791981 0.18440031 -0.053319147 0.40267827 -2164.4126 0 662990 -2164.4126 -2164.4126 0.050460952 0.018994467 0.10118217 0.031206217 -2164.4126 0 Loop time of 3.08672 on 1 procs for 739 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 = -2164.35800835 -2164.4126142 -2164.4126142 Force two-norm initial, final = 12.8719 0.00057357 Force max component initial, final = 12.4353 0.000379765 Final line search alpha, max atom move = 1 0.000379765 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7258 | 1.7258 | 1.7258 | 0.0 | 55.91 Neigh | 0.93537 | 0.93537 | 0.93537 | 0.0 | 30.30 Comm | 0.1824 | 0.1824 | 0.1824 | 0.0 | 5.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Other | | 0.2422 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 520 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662990 -2165.3313 -2165.3313 -1249.4529 515.75742 -525.45053 -3738.6655 -2165.3313 0 663000 -2165.3797 -2165.3797 325.58714 1260.2667 1272.5191 -1556.0244 -2165.3797 0 663100 -2165.4015 -2165.4015 -11.255003 5.1794486 -9.0290475 -29.915409 -2165.4015 0 663200 -2165.402 -2165.402 18.701116 15.751687 39.8279 0.52376124 -2165.402 0 663300 -2165.4023 -2165.4023 3.6482021 8.3215873 -3.4505046 6.0735234 -2165.4023 0 663400 -2165.4023 -2165.4023 -5.377741 -9.6440076 0.80823813 -7.2974535 -2165.4023 0 663500 -2165.4023 -2165.4023 -0.52432148 -0.72303821 0.71419045 -1.5641167 -2165.4023 0 663600 -2165.4023 -2165.4023 -0.44560986 0.12602818 -0.64211416 -0.82074361 -2165.4023 0 663700 -2165.4023 -2165.4023 -0.0046305744 -0.0019861754 -0.0033992259 -0.0085063219 -2165.4023 0 663800 -2165.4023 -2165.4023 0.024327724 0.023472424 0.016462641 0.033048106 -2165.4023 0 663855 -2165.4023 -2165.4023 -0.00020816909 -0.0014587221 -0.0012335561 0.0020677709 -2165.4023 0 Loop time of 2.40995 on 1 procs for 865 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 = -2165.33129899 -2165.40231962 -2165.40231962 Force two-norm initial, final = 14.5505 1.40151e-05 Force max component initial, final = 14.0317 7.76093e-06 Final line search alpha, max atom move = 1 7.76093e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4679 | 1.4679 | 1.4679 | 0.0 | 60.91 Neigh | 0.63778 | 0.63778 | 0.63778 | 0.0 | 26.46 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 4.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.1941 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 409 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663855 -2166.3893 -2166.3893 -1355.3249 539.17604 -608.93831 -3996.2124 -2166.3893 0 663900 -2166.465 -2166.465 5.9538794 -6.4714899 148.48286 -124.14973 -2166.465 0 664000 -2166.4701 -2166.4701 -13.778257 18.927484 14.179804 -74.442058 -2166.4701 0 664100 -2166.4707 -2166.4707 -33.802148 65.561403 -86.559266 -80.40858 -2166.4707 0 664200 -2166.4708 -2166.4708 -2.9834283 -1.2586911 -4.1711262 -3.5204676 -2166.4708 0 664300 -2166.4708 -2166.4708 -0.80695358 -2.2766778 0.72420816 -0.86839112 -2166.4708 0 664400 -2166.4708 -2166.4708 0.1750745 -0.14993245 0.27295188 0.40220408 -2166.4708 0 664500 -2166.4708 -2166.4708 -0.10770888 -0.32529272 -0.056510653 0.058676737 -2166.4708 0 664600 -2166.4708 -2166.4708 0.092544234 0.24047763 -0.11462335 0.15177843 -2166.4708 0 664700 -2166.4708 -2166.4708 -0.0011797313 0.016816593 -0.0094876501 -0.010868137 -2166.4708 0 664800 -2166.4708 -2166.4708 1.6967348e-05 -3.4806589e-06 6.6071883e-05 -1.1689179e-05 -2166.4708 0 664900 -2166.4708 -2166.4708 2.276091e-06 1.310334e-05 -2.7100426e-06 -3.5650242e-06 -2166.4708 0 665000 -2166.4708 -2166.4708 7.3536658e-08 -3.8179647e-07 5.2912929e-07 7.3277152e-08 -2166.4708 0 665030 -2166.4708 -2166.4708 1.9641747e-08 2.3265429e-08 -1.0221355e-08 4.5881168e-08 -2166.4708 0 Loop time of 3.75193 on 1 procs for 1175 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 = -2166.38932607 -2166.47076886 -2166.47076886 Force two-norm initial, final = 15.5661 2.55957e-10 Force max component initial, final = 14.993 1.72146e-10 Final line search alpha, max atom move = 1 1.72146e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6257 | 2.6257 | 2.6257 | 0.0 | 69.98 Neigh | 0.66132 | 0.66132 | 0.66132 | 0.0 | 17.63 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 3.64 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.03 Other | | 0.3268 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 464 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665030 -2167.4428 -2167.4428 -1296.1369 588.67991 -644.07922 -3833.0113 -2167.4428 0 665100 -2167.5173 -2167.5173 -56.437471 -38.614833 -201.06342 70.365842 -2167.5173 0 665200 -2167.52 -2167.52 -12.233173 31.940058 -47.514058 -21.12552 -2167.52 0 665300 -2167.52 -2167.52 4.2297379 10.668127 -0.3985876 2.4196743 -2167.52 0 665400 -2167.52 -2167.52 0.051075092 2.6151687 -4.1366206 1.6746772 -2167.52 0 665500 -2167.52 -2167.52 -1.4307038 -4.1821571 -0.29488542 0.18493108 -2167.52 0 665600 -2167.52 -2167.52 0.30551879 0.56043376 0.12296815 0.23315448 -2167.52 0 665700 -2167.52 -2167.52 -0.043362742 0.35681738 -0.31694557 -0.16996003 -2167.52 0 665800 -2167.52 -2167.52 -0.0080665731 -0.0058299477 -0.0086296652 -0.0097401062 -2167.52 0 665900 -2167.52 -2167.52 0.0056792094 0.0043592754 0.0016869021 0.010991451 -2167.52 0 665937 -2167.52 -2167.52 -0.0020755344 -0.012911233 0.030966918 -0.024282288 -2167.52 0 Loop time of 2.78542 on 1 procs for 907 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 = -2167.44281873 -2167.52001901 -2167.52001901 Force two-norm initial, final = 15.0075 0.000156883 Force max component initial, final = 14.3754 0.000116109 Final line search alpha, max atom move = 1 0.000116109 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7433 | 1.7433 | 1.7433 | 0.0 | 62.59 Neigh | 0.70624 | 0.70624 | 0.70624 | 0.0 | 25.35 Comm | 0.12166 | 0.12166 | 0.12166 | 0.0 | 4.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.213 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 418 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665937 -2168.3467 -2168.3467 -1112.0097 576.70533 -648.78292 -3263.9514 -2168.3467 0 666000 -2168.4 -2168.4 17.208761 -21.89447 63.01722 10.503535 -2168.4 0 666100 -2168.4018 -2168.4018 0.58252516 1.4126471 1.2479763 -0.9130479 -2168.4018 0 666200 -2168.4019 -2168.4019 -1.6137381 3.2364797 -4.8089971 -3.268697 -2168.4019 0 666300 -2168.4019 -2168.4019 1.8140435 -2.0805414 0.52338805 6.9992838 -2168.4019 0 666400 -2168.4019 -2168.4019 0.097382165 -0.1221446 0.4280317 -0.013740601 -2168.4019 0 666500 -2168.4019 -2168.4019 -0.0079155993 0.0051213603 -0.011162311 -0.017705847 -2168.4019 0 666600 -2168.4019 -2168.4019 -0.0056300058 0.012914945 -0.019852601 -0.0099523611 -2168.4019 0 666691 -2168.4019 -2168.4019 0.00079501571 0.00046331902 0.0015495447 0.00037218343 -2168.4019 0 Loop time of 2.52913 on 1 procs for 754 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.34673814 -2168.40189905 -2168.40189905 Force two-norm initial, final = 12.8842 6.7643e-06 Force max component initial, final = 12.2369 5.80833e-06 Final line search alpha, max atom move = 1 5.80833e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6134 | 1.6134 | 1.6134 | 0.0 | 63.79 Neigh | 0.55986 | 0.55986 | 0.55986 | 0.0 | 22.14 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 4.52 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.03 Other | | 0.2405 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 344 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666691 -2168.9095 -2168.9095 -667.29776 562.5605 -594.48724 -1969.9666 -2168.9095 0 666700 -2168.9228 -2168.9228 -103.99714 -76.845653 -88.416444 -146.72932 -2168.9228 0 666800 -2168.9296 -2168.9296 -67.640787 -28.11234 -106.9234 -67.886621 -2168.9296 0 666900 -2168.9298 -2168.9298 2.5722095 0.49501713 8.7881249 -1.5665135 -2168.9298 0 667000 -2168.9298 -2168.9298 -0.94268788 -1.2091317 0.60983107 -2.228763 -2168.9298 0 667100 -2168.9298 -2168.9298 -0.40977853 -0.39868414 -0.80288293 -0.027768529 -2168.9298 0 667200 -2168.9298 -2168.9298 0.021110678 -0.039371185 -0.00016699542 0.10287021 -2168.9298 0 667300 -2168.9298 -2168.9298 0.073489187 0.14039699 -0.019136899 0.099207476 -2168.9298 0 667374 -2168.9298 -2168.9298 0.0059212758 0.013430642 0.002042231 0.0022909543 -2168.9298 0 Loop time of 2.52192 on 1 procs for 683 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 = -2168.90946706 -2168.92983861 -2168.92983861 Force two-norm initial, final = 8.12875 7.46276e-05 Force max component initial, final = 7.38352 5.03228e-05 Final line search alpha, max atom move = 1 5.03228e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 60.04 Neigh | 0.65884 | 0.65884 | 0.65884 | 0.0 | 26.12 Comm | 0.1553 | 0.1553 | 0.1553 | 0.0 | 6.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.03 Other | | 0.1926 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 338 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667374 -2168.941 -2168.941 -9.3642415 506.39061 -465.4197 -69.063631 -2168.941 0 667400 -2168.9411 -2168.9411 4.1756544 -1.4550571 8.305711 5.6763092 -2168.9411 0 667500 -2168.9411 -2168.9411 0.71450802 0.64331815 0.82064545 0.67956048 -2168.9411 0 667600 -2168.9411 -2168.9411 -0.028801547 -0.00052228412 -0.08632874 0.00044638327 -2168.9411 0 667700 -2168.9411 -2168.9411 -0.0050183702 0.0051452725 -0.046207221 0.026006838 -2168.9411 0 667800 -2168.9411 -2168.9411 -0.00034396916 -0.015139935 -0.0067804405 0.020888468 -2168.9411 0 667900 -2168.9411 -2168.9411 0.001707303 -0.00025032055 0.003119816 0.0022524136 -2168.9411 0 668000 -2168.9411 -2168.9411 -1.5782387e-05 -6.9979027e-05 1.3967084e-05 8.6647805e-06 -2168.9411 0 668100 -2168.9411 -2168.9411 1.3419513e-07 2.1774119e-06 -1.8858976e-06 1.1107105e-07 -2168.9411 0 668200 -2168.9411 -2168.9411 5.5126137e-08 1.6349395e-07 -1.7452689e-07 1.7641134e-07 -2168.9411 0 668275 -2168.9411 -2168.9411 -3.2648234e-07 -6.3729158e-07 4.8353763e-08 -3.905092e-07 -2168.9411 0 Loop time of 2.62955 on 1 procs for 901 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 = -2168.94095965 -2168.94114302 -2168.94114302 Force two-norm initial, final = 2.59103 2.82506e-09 Force max component initial, final = 1.89766 2.38799e-09 Final line search alpha, max atom move = 1 2.38799e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.039 | 2.039 | 2.039 | 0.0 | 77.54 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 10.64 Comm | 0.093081 | 0.093081 | 0.093081 | 0.0 | 3.54 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.04 Other | | 0.2166 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668275 -2168.3666 -2168.3666 759.42349 364.91935 -235.98163 2149.3327 -2168.3666 0 668300 -2168.3857 -2168.3857 -53.646215 -100.92184 -29.745668 -30.271139 -2168.3857 0 668400 -2168.3884 -2168.3884 -16.603048 -22.31279 -15.102097 -12.394258 -2168.3884 0 668500 -2168.3885 -2168.3885 -9.2089843 -3.7451528 -19.13379 -4.7480097 -2168.3885 0 668600 -2168.3885 -2168.3885 -6.912983 -2.2222158 -14.855357 -3.6613761 -2168.3885 0 668700 -2168.3885 -2168.3885 0.0071514731 -0.084121273 0.05672431 0.048851383 -2168.3885 0 668800 -2168.3885 -2168.3885 0.14499304 -0.1487172 0.064243789 0.51945255 -2168.3885 0 668900 -2168.3885 -2168.3885 -0.0035534805 -0.049951579 0.046803731 -0.0075125936 -2168.3885 0 669000 -2168.3885 -2168.3885 0.00029949356 0.00025380249 -6.6119732e-05 0.00071079791 -2168.3885 0 669090 -2168.3885 -2168.3885 3.4760854e-08 1.1384804e-07 4.5200645e-07 -4.6157193e-07 -2168.3885 0 Loop time of 2.86398 on 1 procs for 815 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 = -2168.3666263 -2168.38852604 -2168.38852604 Force two-norm initial, final = 8.37352 2.86509e-09 Force max component initial, final = 8.05443 1.72963e-09 Final line search alpha, max atom move = 1 1.72963e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 62.81 Neigh | 0.65594 | 0.65594 | 0.65594 | 0.0 | 22.90 Comm | 0.19589 | 0.19589 | 0.19589 | 0.0 | 6.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.03 Other | | 0.2123 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 334 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669090 -2167.2939 -2167.2939 1435.5709 196.50634 -44.416328 4154.6228 -2167.2939 0 669100 -2167.35 -2167.35 200.14919 -805.62468 -680.91361 2086.9859 -2167.35 0 669200 -2167.3715 -2167.3715 -119.08857 -56.829236 -94.361445 -206.07502 -2167.3715 0 669300 -2167.3717 -2167.3717 -13.902545 -0.6368986 -26.663343 -14.407392 -2167.3717 0 669400 -2167.3717 -2167.3717 -0.85514391 -4.5646159 -0.38040112 2.3795853 -2167.3717 0 669500 -2167.3717 -2167.3717 0.3104281 0.22449479 0.87260636 -0.16581685 -2167.3717 0 669600 -2167.3717 -2167.3717 -0.14132237 -1.4214125 0.60777181 0.38967356 -2167.3717 0 669700 -2167.3717 -2167.3717 0.007806013 -0.094726763 0.05182787 0.066316932 -2167.3717 0 669800 -2167.3717 -2167.3717 -0.05034591 -0.067820344 -0.08022595 -0.0029914369 -2167.3717 0 669900 -2167.3717 -2167.3717 -0.057915691 0.048247957 -0.07198057 -0.15001446 -2167.3717 0 670000 -2167.3717 -2167.3717 -0.0070849499 -0.0049673126 0.00087157657 -0.017159114 -2167.3717 0 670100 -2167.3717 -2167.3717 -6.7333469e-05 0.00019584199 -0.00014361169 -0.00025423072 -2167.3717 0 670200 -2167.3717 -2167.3717 1.0276172e-07 1.4371385e-07 9.7838081e-08 6.6733241e-08 -2167.3717 0 670300 -2167.3717 -2167.3717 -1.2315151e-08 -1.7676697e-08 -1.4558581e-08 -4.7101759e-09 -2167.3717 0 670330 -2167.3717 -2167.3717 -2.9462189e-08 -4.0097537e-09 -8.8215105e-09 -7.5555302e-08 -2167.3717 0 Loop time of 4.06839 on 1 procs for 1240 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 = -2167.29390975 -2167.37171019 -2167.37171019 Force two-norm initial, final = 15.896 4.14515e-10 Force max component initial, final = 15.5718 2.83167e-10 Final line search alpha, max atom move = 1 2.83167e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7815 | 2.7815 | 2.7815 | 0.0 | 68.37 Neigh | 0.7293 | 0.7293 | 0.7293 | 0.0 | 17.93 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 4.08 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.3897 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 374 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670330 -2165.9486 -2165.9486 1878.0081 -44.999009 125.68766 5553.3356 -2165.9486 0 670400 -2166.0756 -2166.0756 -426.50807 -351.43861 -459.56187 -468.52372 -2166.0756 0 670500 -2166.0794 -2166.0794 27.236224 52.812402 0.41648097 28.479788 -2166.0794 0 670600 -2166.0795 -2166.0795 4.4520351 2.6665731 -4.3909267 15.080459 -2166.0795 0 670700 -2166.0795 -2166.0795 -0.22222385 -0.062929498 -1.8596283 1.2558863 -2166.0795 0 670800 -2166.0795 -2166.0795 -0.51651231 -0.032494109 -0.69252707 -0.82451576 -2166.0795 0 670900 -2166.0795 -2166.0795 -0.081469441 -0.078567371 -0.10908373 -0.056757219 -2166.0795 0 671000 -2166.0795 -2166.0795 -0.019731473 0.26662071 -0.018035671 -0.30777946 -2166.0795 0 671048 -2166.0795 -2166.0795 -0.045623448 -0.031855818 -0.054420298 -0.050594227 -2166.0795 0 Loop time of 2.81355 on 1 procs for 718 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 = -2165.9485977 -2166.07950513 -2166.07950513 Force two-norm initial, final = 21.2235 0.000313651 Force max component initial, final = 20.8211 0.000204117 Final line search alpha, max atom move = 1 0.000204117 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7262 | 1.7262 | 1.7262 | 0.0 | 61.35 Neigh | 0.72812 | 0.72812 | 0.72812 | 0.0 | 25.88 Comm | 0.17647 | 0.17647 | 0.17647 | 0.0 | 6.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.03 Other | | 0.1818 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 418 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671048 -2164.5372 -2164.5372 2073.1569 -157.10064 216.79396 6159.7773 -2164.5372 0 671100 -2164.684 -2164.684 -92.270377 -91.336773 -100.59539 -84.878972 -2164.684 0 671200 -2164.6932 -2164.6932 55.590725 76.660134 -22.772117 112.88416 -2164.6932 0 671300 -2164.6933 -2164.6933 4.0097053 12.118289 6.1226234 -6.2117962 -2164.6933 0 671400 -2164.6934 -2164.6934 -0.19434546 0.38186344 -0.13974733 -0.82515251 -2164.6934 0 671500 -2164.6934 -2164.6934 -2.8323394 -3.0373364 -4.6363783 -0.82330345 -2164.6934 0 671600 -2164.6934 -2164.6934 -3.7757957 2.5452353 -7.369315 -6.5033074 -2164.6934 0 671700 -2164.6934 -2164.6934 -0.070900193 -0.20644628 0.25372013 -0.25997443 -2164.6934 0 671800 -2164.6934 -2164.6934 -0.0094243652 -0.012499996 -0.032271127 0.016498028 -2164.6934 0 671900 -2164.6934 -2164.6934 0.00057274782 -0.00023061909 0.0020025064 -5.3643827e-05 -2164.6934 0 672000 -2164.6934 -2164.6934 2.6011447e-05 -6.9032289e-06 3.7278994e-05 4.7658577e-05 -2164.6934 0 672053 -2164.6934 -2164.6934 -1.6482059e-06 -9.9948283e-07 -1.7345733e-06 -2.2105615e-06 -2164.6934 0 Loop time of 3.81389 on 1 procs for 1005 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 = -2164.53719613 -2164.69335765 -2164.69335765 Force two-norm initial, final = 23.5561 1.17566e-08 Force max component initial, final = 23.1048 8.29108e-09 Final line search alpha, max atom move = 1 8.29108e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6048 | 2.6048 | 2.6048 | 0.0 | 68.30 Neigh | 0.76821 | 0.76821 | 0.76821 | 0.0 | 20.14 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 4.72 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.03 Other | | 0.2596 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 420 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672053 -2163.1904 -2163.1904 2028.5492 -296.63023 251.31578 6130.9621 -2163.1904 0 672100 -2163.3348 -2163.3348 277.3995 507.98327 302.93389 21.281341 -2163.3348 0 672200 -2163.3425 -2163.3425 -44.998674 -26.67154 -79.145157 -29.179325 -2163.3425 0 672300 -2163.3428 -2163.3428 -19.553887 -12.058147 -11.123018 -35.480497 -2163.3428 0 672400 -2163.3428 -2163.3428 -0.63287635 -1.2860371 -0.62664553 0.014053539 -2163.3428 0 672500 -2163.3428 -2163.3428 0.40750171 1.0763572 0.12474723 0.021400722 -2163.3428 0 672600 -2163.3428 -2163.3428 -0.025712451 -0.035924967 -0.018892345 -0.022320042 -2163.3428 0 672700 -2163.3428 -2163.3428 0.01587102 -0.14797696 0.12798706 0.067602967 -2163.3428 0 672800 -2163.3428 -2163.3428 0.066295247 0.082176731 0.050575654 0.066133355 -2163.3428 0 672900 -2163.3428 -2163.3428 0.0021832478 0.00098840504 0.0035473203 0.002014018 -2163.3428 0 673000 -2163.3428 -2163.3428 -4.9316388e-05 -4.8047913e-05 -5.6084075e-05 -4.3817175e-05 -2163.3428 0 673100 -2163.3428 -2163.3428 5.2682343e-07 3.0428496e-07 8.3929792e-07 4.368874e-07 -2163.3428 0 673120 -2163.3428 -2163.3428 7.809632e-08 3.0377937e-09 -1.071066e-07 3.3835777e-07 -2163.3428 0 Loop time of 3.74504 on 1 procs for 1067 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 = -2163.19044706 -2163.34280192 -2163.34280192 Force two-norm initial, final = 23.472 1.70045e-09 Force max component initial, final = 23.0079 1.26971e-09 Final line search alpha, max atom move = 1 1.26971e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5883 | 2.5883 | 2.5883 | 0.0 | 69.11 Neigh | 0.74355 | 0.74355 | 0.74355 | 0.0 | 19.85 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 3.11 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.03 Other | | 0.2953 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 409 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673120 -2162.8271 -2162.8271 709.04238 165.06619 -192.11135 2154.1723 -2162.8271 0 673200 -2162.8467 -2162.8467 126.60888 -3.014352 190.79211 192.04888 -2162.8467 0 673300 -2162.8472 -2162.8472 -3.9776684 -16.895316 4.9078718 0.054439191 -2162.8472 0 673400 -2162.8472 -2162.8472 -0.34596601 -0.34253894 -0.12832123 -0.56703785 -2162.8472 0 673500 -2162.8472 -2162.8472 -4.522233 -0.2794666 -8.9665359 -4.3206964 -2162.8472 0 673600 -2162.8472 -2162.8472 0.062790602 -0.15075382 0.23412688 0.10499874 -2162.8472 0 673700 -2162.8472 -2162.8472 -0.1503073 -0.20857892 -0.15374034 -0.088602629 -2162.8472 0 673800 -2162.8472 -2162.8472 0.0062312382 0.043967774 -0.057685166 0.032411107 -2162.8472 0 673900 -2162.8472 -2162.8472 0.013956057 0.022838185 0.0090190138 0.010010971 -2162.8472 0 674000 -2162.8472 -2162.8472 -0.010766669 -0.010767934 -0.0047713717 -0.016760701 -2162.8472 0 674100 -2162.8472 -2162.8472 0.00084693723 0.0021450862 -0.0039231926 0.0043189181 -2162.8472 0 674200 -2162.8472 -2162.8472 -0.00016446951 -0.00029263203 -0.00014804545 -5.2731033e-05 -2162.8472 0 674280 -2162.8472 -2162.8472 -1.0912765e-09 -1.1778473e-07 3.0415545e-08 8.409536e-08 -2162.8472 0 Loop time of 3.68388 on 1 procs for 1160 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 = -2162.82705036 -2162.84721512 -2162.84721512 Force two-norm initial, final = 8.28629 2.57623e-09 Force max component initial, final = 8.08804 5.09397e-10 Final line search alpha, max atom move = 1 5.09397e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7724 | 2.7724 | 2.7724 | 0.0 | 75.26 Neigh | 0.52843 | 0.52843 | 0.52843 | 0.0 | 14.34 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 3.50 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.03 Other | | 0.2525 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 262 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674280 -2161.467 -2161.467 1917.9075 -315.96985 201.07543 5868.6168 -2161.467 0 674300 -2161.5829 -2161.5829 284.27536 -6.7992238 -185.87526 1045.5006 -2161.5829 0 674400 -2161.6027 -2161.6027 1.9889133 4.5419074 2.978761 -1.5539286 -2161.6027 0 674500 -2161.6032 -2161.6032 -3.9996013 -1.6367764 -8.6202287 -1.7417987 -2161.6032 0 674600 -2161.6032 -2161.6032 -1.3124115 6.178615 -8.0372643 -2.0785852 -2161.6032 0 674700 -2161.6032 -2161.6032 -0.3373614 -0.54957114 -0.53250277 0.069989698 -2161.6032 0 674800 -2161.6032 -2161.6032 0.024939272 0.11724896 0.037425559 -0.079856705 -2161.6032 0 674900 -2161.6032 -2161.6032 0.069592342 0.067808931 0.033093977 0.10787412 -2161.6032 0 675000 -2161.6032 -2161.6032 -0.010069041 -0.0083530644 -0.0015048834 -0.020349175 -2161.6032 0 675063 -2161.6032 -2161.6032 0.00012504162 0.0053372614 0.0016071752 -0.0065693117 -2161.6032 0 Loop time of 2.82263 on 1 procs for 783 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 = -2161.46695975 -2161.60323178 -2161.60323178 Force two-norm initial, final = 22.4632 3.239e-05 Force max component initial, final = 22.0384 2.46691e-05 Final line search alpha, max atom move = 1 2.46691e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 62.38 Neigh | 0.73423 | 0.73423 | 0.73423 | 0.0 | 26.01 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 3.63 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.03 Other | | 0.224 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 381 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675063 -2160.4215 -2160.4215 1635.05 -369.13331 170.34592 5103.9374 -2160.4215 0 675100 -2160.5177 -2160.5177 260.68956 413.94701 453.24085 -85.119168 -2160.5177 0 675200 -2160.5257 -2160.5257 -2.3518011 -6.7319077 0.11840983 -0.44190548 -2160.5257 0 675300 -2160.5258 -2160.5258 -4.2173003 -0.086348157 -8.9393132 -3.6262397 -2160.5258 0 675400 -2160.5258 -2160.5258 -11.902152 -24.995282 -6.6160599 -4.0951146 -2160.5258 0 675500 -2160.5258 -2160.5258 -0.067927963 -1.2061842 0.79426487 0.20813541 -2160.5258 0 675600 -2160.5258 -2160.5258 0.22461591 0.14222777 0.47032974 0.06129022 -2160.5258 0 675700 -2160.5258 -2160.5258 0.05897429 0.037851197 0.033459582 0.10561209 -2160.5258 0 675800 -2160.5258 -2160.5258 -0.16350141 0.072340815 -0.010174515 -0.55267052 -2160.5258 0 675900 -2160.5258 -2160.5258 0.062498044 0.23596534 0.12130083 -0.16977204 -2160.5258 0 676000 -2160.5258 -2160.5258 0.019869688 0.033322814 0.014379539 0.011906712 -2160.5258 0 676049 -2160.5258 -2160.5258 -0.0049618397 0.012599907 -0.0094887575 -0.017996669 -2160.5258 0 Loop time of 3.41486 on 1 procs for 986 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 = -2160.42148479 -2160.5258317 -2160.5258317 Force two-norm initial, final = 19.5647 0.000106364 Force max component initial, final = 19.1763 6.76151e-05 Final line search alpha, max atom move = 1 6.76151e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 68.05 Neigh | 0.73081 | 0.73081 | 0.73081 | 0.0 | 21.40 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 2.93 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.012871 | 0.012871 | 0.012871 | 0.0 | 0.38 Other | | 0.2469 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 398 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676049 -2159.5476 -2159.5476 1363.7771 -364.16518 153.68922 4301.8074 -2159.5476 0 676100 -2159.618 -2159.618 193.33558 492.53841 -106.41909 193.88742 -2159.618 0 676200 -2159.6225 -2159.6225 10.836902 20.642206 3.0544124 8.8140861 -2159.6225 0 676300 -2159.6226 -2159.6226 3.5060203 30.198123 -34.272276 14.592214 -2159.6226 0 676400 -2159.6226 -2159.6226 1.5303208 2.0053592 0.83748217 1.748121 -2159.6226 0 676500 -2159.6226 -2159.6226 -0.71807905 -1.1194733 -0.40154972 -0.63321414 -2159.6226 0 676600 -2159.6226 -2159.6226 0.32765792 0.56163693 -0.12007253 0.54140935 -2159.6226 0 676700 -2159.6226 -2159.6226 -0.46854285 -0.80794216 -0.9363899 0.33870351 -2159.6226 0 676800 -2159.6226 -2159.6226 0.35265264 0.20638877 0.30299376 0.5485754 -2159.6226 0 676900 -2159.6226 -2159.6226 -0.13620331 -0.081606897 -0.11712443 -0.20987859 -2159.6226 0 677000 -2159.6226 -2159.6226 -0.18084583 -0.17036776 -0.078634048 -0.29353569 -2159.6226 0 677100 -2159.6226 -2159.6226 -0.022541135 0.021259356 -0.14362072 0.054737959 -2159.6226 0 677200 -2159.6226 -2159.6226 0.0012407932 -0.0044975847 0.0024552116 0.0057647528 -2159.6226 0 677300 -2159.6226 -2159.6226 -0.0076438053 -0.0079153911 -0.0092025615 -0.0058134633 -2159.6226 0 677400 -2159.6226 -2159.6226 -0.0038580271 -0.0063797766 0.0010779931 -0.0062722978 -2159.6226 0 677500 -2159.6226 -2159.6226 -0.02034955 -0.010269374 -0.03157032 -0.019208956 -2159.6226 0 677600 -2159.6226 -2159.6226 4.6490666e-06 1.7906662e-06 1.042987e-05 1.7266634e-06 -2159.6226 0 677700 -2159.6226 -2159.6226 1.5167014e-05 1.7820866e-05 1.3721381e-05 1.3958796e-05 -2159.6226 0 677800 -2159.6226 -2159.6226 -1.0271639e-07 -6.4204963e-08 -2.2445636e-07 -1.9487858e-08 -2159.6226 0 677853 -2159.6226 -2159.6226 2.6733074e-09 -1.1944451e-07 -1.8894402e-07 3.1640845e-07 -2159.6226 0 Loop time of 5.5732 on 1 procs for 1804 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 = -2159.54755873 -2159.62262318 -2159.62262318 Force two-norm initial, final = 16.5094 1.50071e-09 Force max component initial, final = 16.1695 1.1893e-09 Final line search alpha, max atom move = 1 1.1893e-09 Iterations, force evaluations = 1804 3608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1253 | 4.1253 | 4.1253 | 0.0 | 74.02 Neigh | 0.71481 | 0.71481 | 0.71481 | 0.0 | 12.83 Comm | 0.20141 | 0.20141 | 0.20141 | 0.0 | 3.61 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.04 Other | | 0.5292 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 418 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677853 -2158.8437 -2158.8437 1099.6053 -322.85073 136.56597 3485.1008 -2158.8437 0 677900 -2158.8909 -2158.8909 -40.294033 -46.430285 -60.793452 -13.658362 -2158.8909 0 678000 -2158.8933 -2158.8933 29.606176 45.773767 205.9665 -162.92174 -2158.8933 0 678100 -2158.8935 -2158.8935 1.2958964 1.8573473 2.0485719 -0.018229875 -2158.8935 0 678200 -2158.8935 -2158.8935 1.9863866 -1.5395869 1.6901034 5.8086431 -2158.8935 0 678300 -2158.8935 -2158.8935 0.2416556 0.47794254 -0.24497508 0.49199936 -2158.8935 0 678400 -2158.8935 -2158.8935 -0.044906638 -0.030366238 -0.24406285 0.13970917 -2158.8935 0 678500 -2158.8935 -2158.8935 -0.030969226 0.029642337 0.079971626 -0.20252164 -2158.8935 0 678600 -2158.8935 -2158.8935 0.025090223 -0.063567158 0.095411795 0.043426033 -2158.8935 0 678636 -2158.8935 -2158.8935 0.013347588 0.016652172 0.019110753 0.0042798397 -2158.8935 0 Loop time of 2.06468 on 1 procs for 783 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 = -2158.84367471 -2158.89347358 -2158.89347358 Force two-norm initial, final = 13.3873 0.000171087 Force max component initial, final = 13.1047 7.18801e-05 Final line search alpha, max atom move = 1 7.18801e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 60.61 Neigh | 0.53696 | 0.53696 | 0.53696 | 0.0 | 26.01 Comm | 0.087711 | 0.087711 | 0.087711 | 0.0 | 4.25 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.1875 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 366 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678636 -2158.3041 -2158.3041 841.95596 -257.05286 97.590233 2685.3305 -2158.3041 0 678700 -2158.3326 -2158.3326 -45.75347 92.695964 -195.47515 -34.481224 -2158.3326 0 678800 -2158.3338 -2158.3338 -12.281694 -1.4604896 -12.393647 -22.990945 -2158.3338 0 678900 -2158.3339 -2158.3339 1.6152709 2.6839535 -0.72661865 2.888478 -2158.3339 0 679000 -2158.3339 -2158.3339 0.057026991 0.17065966 0.12318175 -0.12276044 -2158.3339 0 679100 -2158.3339 -2158.3339 -0.30310283 -0.70511905 -0.40993563 0.20574618 -2158.3339 0 679200 -2158.3339 -2158.3339 0.22623015 0.12083426 0.43686376 0.12099242 -2158.3339 0 679300 -2158.3339 -2158.3339 -0.0086588266 0.20575537 -0.11847601 -0.11325584 -2158.3339 0 679400 -2158.3339 -2158.3339 0.015225205 -0.0046346135 0.0016038701 0.048706357 -2158.3339 0 679500 -2158.3339 -2158.3339 0.00024601797 -6.7177402e-05 0.00060058057 0.00020465074 -2158.3339 0 679590 -2158.3339 -2158.3339 0.00046996538 -0.00031987463 0.0010086923 0.00072107846 -2158.3339 0 Loop time of 2.7693 on 1 procs for 954 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 = -2158.3040967 -2158.33387645 -2158.33387645 Force two-norm initial, final = 10.3165 4.84588e-06 Force max component initial, final = 10.1005 3.79489e-06 Final line search alpha, max atom move = 1 3.79489e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8927 | 1.8927 | 1.8927 | 0.0 | 68.35 Neigh | 0.50004 | 0.50004 | 0.50004 | 0.0 | 18.06 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 4.31 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.04 Other | | 0.256 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 290 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679590 -2157.9242 -2157.9242 583.73209 -204.08546 64.251277 1891.0304 -2157.9242 0 679600 -2157.9348 -2157.9348 -306.31018 -762.10493 -729.82979 573.00418 -2157.9348 0 679700 -2157.9391 -2157.9391 3.2521407 14.76503 -12.659589 7.6509811 -2157.9391 0 679800 -2157.9392 -2157.9392 -1.6445203 -1.7569072 -3.4007257 0.22407219 -2157.9392 0 679900 -2157.9392 -2157.9392 -0.11604794 0.11436167 0.031160586 -0.49366608 -2157.9392 0 680000 -2157.9392 -2157.9392 -0.6208677 0.31840397 -0.34167175 -1.8393353 -2157.9392 0 680100 -2157.9392 -2157.9392 -0.12826585 -0.88993901 -0.16715531 0.67229677 -2157.9392 0 680200 -2157.9392 -2157.9392 0.19189925 0.072837193 0.14840334 0.3544572 -2157.9392 0 680300 -2157.9392 -2157.9392 0.12948669 0.066476977 0.071732878 0.25025023 -2157.9392 0 680400 -2157.9392 -2157.9392 -0.0050040961 -0.024644819 0.054443565 -0.044811034 -2157.9392 0 680405 -2157.9392 -2157.9392 -0.010636727 -0.059149279 0.023956133 0.0032829647 -2157.9392 0 Loop time of 1.94703 on 1 procs for 815 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 = -2157.92420921 -2157.93919873 -2157.93919873 Force two-norm initial, final = 7.27303 0.000241912 Force max component initial, final = 7.11459 0.000222579 Final line search alpha, max atom move = 1 0.000222579 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 68.75 Neigh | 0.39686 | 0.39686 | 0.39686 | 0.0 | 20.38 Comm | 0.065076 | 0.065076 | 0.065076 | 0.0 | 3.34 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1454 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 312 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680405 -2157.6993 -2157.6993 349.1627 -111.02762 41.257583 1117.2581 -2157.6993 0 680500 -2157.7045 -2157.7045 16.701035 9.6379587 11.921973 28.543172 -2157.7045 0 680600 -2157.7046 -2157.7046 1.3846755 -0.41377593 1.0426805 3.5251218 -2157.7046 0 680700 -2157.7047 -2157.7047 -1.7810158 -3.3671626 -1.8190117 -0.15687312 -2157.7047 0 680800 -2157.7047 -2157.7047 0.98034624 0.1414892 2.6732084 0.12634114 -2157.7047 0 680900 -2157.7047 -2157.7047 -0.75232751 -0.95006864 -2.0600133 0.7530994 -2157.7047 0 680939 -2157.7047 -2157.7047 3.1755601e-05 -0.087587353 0.066845562 0.020837058 -2157.7047 0 Loop time of 1.67847 on 1 procs for 534 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 = -2157.6993424 -2157.7046614 -2157.7046614 Force two-norm initial, final = 4.29401 0.000694345 Force max component initial, final = 4.20418 0.000329624 Final line search alpha, max atom move = 1 0.000329624 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89276 | 0.89276 | 0.89276 | 0.0 | 53.19 Neigh | 0.59081 | 0.59081 | 0.59081 | 0.0 | 35.20 Comm | 0.079874 | 0.079874 | 0.079874 | 0.0 | 4.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.03 Other | | 0.1143 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 338 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680939 -2157.6278 -2157.6278 113.22516 -33.328998 15.742359 357.26213 -2157.6278 0 681000 -2157.6284 -2157.6284 -1.0414565 0.54367716 -2.0297204 -1.6383263 -2157.6284 0 681100 -2157.6284 -2157.6284 0.13010522 0.14416495 0.14383225 0.10231846 -2157.6284 0 681200 -2157.6284 -2157.6284 -0.0085277551 0.45000506 -0.12650219 -0.34908613 -2157.6284 0 681300 -2157.6284 -2157.6284 0.13754276 0.20965316 -0.059682417 0.26265753 -2157.6284 0 681375 -2157.6284 -2157.6284 -0.025181183 0.064145991 -0.024181033 -0.11550851 -2157.6284 0 Loop time of 1.02065 on 1 procs for 436 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 = -2157.627829 -2157.62839567 -2157.62839567 Force two-norm initial, final = 1.37366 0.000633564 Force max component initial, final = 1.3445 0.0004347 Final line search alpha, max atom move = 1 0.0004347 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74175 | 0.74175 | 0.74175 | 0.0 | 72.67 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 12.99 Comm | 0.03778 | 0.03778 | 0.03778 | 0.0 | 3.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.1079 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681375 -2157.7081 -2157.7081 -110.75446 44.877848 -13.774565 -363.36668 -2157.7081 0 681400 -2157.7086 -2157.7086 -3.848471 13.240591 -22.467892 -2.3181119 -2157.7086 0 681500 -2157.7087 -2157.7087 -0.66827547 10.481613 -8.7135593 -3.7728807 -2157.7087 0 681600 -2157.7087 -2157.7087 0.6382309 1.276341 -0.76160691 1.3999586 -2157.7087 0 681700 -2157.7087 -2157.7087 0.39987556 0.74338691 0.78514612 -0.32890635 -2157.7087 0 681800 -2157.7087 -2157.7087 0.011356941 0.054883509 -0.032627294 0.011814609 -2157.7087 0 681900 -2157.7087 -2157.7087 -0.073071494 0.016653964 -0.25333652 0.017468074 -2157.7087 0 682000 -2157.7087 -2157.7087 -0.012245936 0.0073491682 -0.026119856 -0.01796712 -2157.7087 0 682100 -2157.7087 -2157.7087 0.0016566023 -0.0020249268 0.00041994615 0.0065747876 -2157.7087 0 682200 -2157.7087 -2157.7087 0.0066523599 0.022582074 -0.0091955723 0.0065705783 -2157.7087 0 682300 -2157.7087 -2157.7087 0.0002281402 -0.00026971058 0.0021729999 -0.0012188688 -2157.7087 0 682319 -2157.7087 -2157.7087 -0.0037842948 -0.0091858041 0.0030367828 -0.0052038631 -2157.7087 0 Loop time of 2.84641 on 1 procs for 944 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 = -2157.70808615 -2157.70867439 -2157.70867439 Force two-norm initial, final = 1.40067 4.45064e-05 Force max component initial, final = 1.36752 3.45693e-05 Final line search alpha, max atom move = 1 3.45693e-05 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1494 | 2.1494 | 2.1494 | 0.0 | 75.51 Neigh | 0.32472 | 0.32472 | 0.32472 | 0.0 | 11.41 Comm | 0.068202 | 0.068202 | 0.068202 | 0.0 | 2.40 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.03 Other | | 0.3029 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682319 -2157.9408 -2157.9408 -329.27411 116.72137 -29.429171 -1075.1145 -2157.9408 0 682400 -2157.9459 -2157.9459 -64.96027 19.985243 -101.38553 -113.48053 -2157.9459 0 682500 -2157.946 -2157.946 -6.073553 -16.666881 -17.635805 16.082027 -2157.946 0 682600 -2157.946 -2157.946 0.46246358 -0.18983347 0.85234201 0.7248822 -2157.946 0 682700 -2157.946 -2157.946 0.24339605 0.072402698 0.91097643 -0.25319097 -2157.946 0 682800 -2157.946 -2157.946 0.2158411 -0.25211421 0.43180231 0.4678352 -2157.946 0 682900 -2157.946 -2157.946 0.38004102 0.093146499 1.1566015 -0.10962497 -2157.946 0 682991 -2157.946 -2157.946 0.018934218 0.023126875 0.016531806 0.017143972 -2157.946 0 Loop time of 2.40842 on 1 procs for 672 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 = -2157.94080033 -2157.94600392 -2157.94600392 Force two-norm initial, final = 4.13517 0.000138232 Force max component initial, final = 4.04604 8.70247e-05 Final line search alpha, max atom move = 1 8.70247e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 64.45 Neigh | 0.58926 | 0.58926 | 0.58926 | 0.0 | 24.47 Comm | 0.094258 | 0.094258 | 0.094258 | 0.0 | 3.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.1718 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 294 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682991 -2158.3291 -2158.3291 -548.88719 188.10316 -59.202272 -1775.5624 -2158.3291 0 683000 -2158.3392 -2158.3392 -175.48808 -73.842491 442.53264 -895.15438 -2158.3392 0 683100 -2158.3433 -2158.3433 20.530842 -13.911581 144.21104 -68.706933 -2158.3433 0 683200 -2158.3435 -2158.3435 -14.312841 -8.2981845 -12.809835 -21.830504 -2158.3435 0 683300 -2158.3435 -2158.3435 -11.595252 -20.972212 1.1807554 -14.994299 -2158.3435 0 683400 -2158.3435 -2158.3435 -0.18075257 -0.1737528 -0.10132807 -0.26717684 -2158.3435 0 683500 -2158.3435 -2158.3435 -0.023419769 0.10008619 -0.204183 0.033837501 -2158.3435 0 683600 -2158.3435 -2158.3435 -0.00054120004 -0.0047507145 0.0025058742 0.00062124013 -2158.3435 0 683700 -2158.3435 -2158.3435 0.00048277983 -0.0064869495 0.0055235506 0.0024117384 -2158.3435 0 683800 -2158.3435 -2158.3435 -4.3339265e-06 1.5791671e-05 1.0086897e-07 -2.889432e-05 -2158.3435 0 683881 -2158.3435 -2158.3435 -2.6620373e-07 -3.3295637e-07 -2.5297838e-07 -2.1267644e-07 -2158.3435 0 Loop time of 2.97348 on 1 procs for 890 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 = -2158.32911301 -2158.34352182 -2158.34352182 Force two-norm initial, final = 6.82766 1.78224e-09 Force max component initial, final = 6.68137 1.25266e-09 Final line search alpha, max atom move = 1 1.25266e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0807 | 2.0807 | 2.0807 | 0.0 | 69.97 Neigh | 0.55007 | 0.55007 | 0.55007 | 0.0 | 18.50 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 4.19 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.03 Other | | 0.2171 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 302 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683881 -2158.8769 -2158.8769 -779.4764 209.64755 -90.61692 -2457.4598 -2158.8769 0 683900 -2158.9008 -2158.9008 89.737326 277.50197 47.090984 -55.380977 -2158.9008 0 684000 -2158.905 -2158.905 -6.3280234 -44.808386 12.988947 12.835369 -2158.905 0 684100 -2158.905 -2158.905 -2.7942727 -4.8750518 -1.7131971 -1.7945691 -2158.905 0 684200 -2158.905 -2158.905 -1.544931 0.13737493 -1.6989452 -3.0732228 -2158.905 0 684300 -2158.905 -2158.905 0.076576336 0.060946126 0.059839852 0.10894303 -2158.905 0 684400 -2158.905 -2158.905 -0.18282199 -0.052760611 -0.27555041 -0.22015494 -2158.905 0 684500 -2158.905 -2158.905 -0.0037178559 0.0017487744 -0.0046826644 -0.0082196777 -2158.905 0 684600 -2158.905 -2158.905 1.3275883e-05 -6.8516124e-05 -0.00017804669 0.00028639046 -2158.905 0 684666 -2158.905 -2158.905 1.6162248e-09 2.629998e-08 -8.5045447e-08 6.3594142e-08 -2158.905 0 Loop time of 2.56517 on 1 procs for 785 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 = -2158.8768566 -2158.90503636 -2158.90503636 Force two-norm initial, final = 9.43273 1.59444e-09 Force max component initial, final = 9.24571 3.19895e-10 Final line search alpha, max atom move = 1 3.19895e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6762 | 1.6762 | 1.6762 | 0.0 | 65.34 Neigh | 0.54067 | 0.54067 | 0.54067 | 0.0 | 21.08 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 5.21 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.03 Other | | 0.2138 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 268 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684666 -2159.5896 -2159.5896 -993.3613 259.77143 -122.87517 -3116.9802 -2159.5896 0 684700 -2159.6321 -2159.6321 -34.733325 -36.900507 -54.201718 -13.09775 -2159.6321 0 684800 -2159.6357 -2159.6357 -24.144818 18.676013 -8.64348 -82.466988 -2159.6357 0 684900 -2159.6359 -2159.6359 0.10682283 1.2425187 0.068792893 -0.99084314 -2159.6359 0 685000 -2159.6359 -2159.6359 -1.8708937 0.76717574 1.1824872 -7.562344 -2159.6359 0 685100 -2159.6359 -2159.6359 0.17633587 0.16926163 0.16879595 0.19095004 -2159.6359 0 685200 -2159.6359 -2159.6359 0.34939631 -0.01628777 0.20059374 0.86388296 -2159.6359 0 685300 -2159.6359 -2159.6359 0.33056673 0.27491728 0.45865444 0.25812847 -2159.6359 0 685400 -2159.6359 -2159.6359 0.01674329 0.07831962 -0.0080264456 -0.020063305 -2159.6359 0 685500 -2159.6359 -2159.6359 -0.056493307 -0.017841901 -0.27538661 0.12374859 -2159.6359 0 685600 -2159.6359 -2159.6359 0.01577947 -0.021627516 0.038714583 0.030251342 -2159.6359 0 685700 -2159.6359 -2159.6359 -0.031365111 -0.047938054 0.017067656 -0.063224936 -2159.6359 0 685794 -2159.6359 -2159.6359 0.020393003 0.044451628 -0.075620325 0.092347706 -2159.6359 0 Loop time of 3.72721 on 1 procs for 1128 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 = -2159.58959124 -2159.63591158 -2159.63591158 Force two-norm initial, final = 11.9628 0.000498728 Force max component initial, final = 11.7241 0.000347354 Final line search alpha, max atom move = 1 0.000347354 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.626 | 2.626 | 2.626 | 0.0 | 70.45 Neigh | 0.65906 | 0.65906 | 0.65906 | 0.0 | 17.68 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 4.54 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.03 Other | | 0.2715 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 358 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685794 -2160.4716 -2160.4716 -1197.5202 286.92658 -133.0739 -3746.4134 -2160.4716 0 685800 -2160.5168 -2160.5168 263.71101 462.26567 428.3232 -99.455835 -2160.5168 0 685900 -2160.539 -2160.539 -24.224845 46.343109 41.850243 -160.86789 -2160.539 0 686000 -2160.54 -2160.54 4.1545441 11.468927 8.9474645 -7.9527589 -2160.54 0 686100 -2160.54 -2160.54 -11.164573 1.331145 -12.565223 -22.25964 -2160.54 0 686200 -2160.54 -2160.54 0.98011559 0.016160478 2.8283002 0.0958861 -2160.54 0 686300 -2160.54 -2160.54 -0.1572168 -0.029791958 -0.3756335 -0.066224942 -2160.54 0 686400 -2160.54 -2160.54 -0.069386049 0.067494543 -0.037054805 -0.23859788 -2160.54 0 686500 -2160.54 -2160.54 -0.0097503618 -0.010706066 -0.010163499 -0.0083815209 -2160.54 0 686600 -2160.54 -2160.54 -0.0053352198 -0.010103322 -0.0014343966 -0.0044679408 -2160.54 0 686604 -2160.54 -2160.54 0.0011215891 0.0023209107 0.00078278294 0.00026107363 -2160.54 0 Loop time of 2.98963 on 1 procs for 810 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.47160903 -2160.54002689 -2160.54002689 Force two-norm initial, final = 14.3681 1.44112e-05 Force max component initial, final = 14.0872 8.72337e-06 Final line search alpha, max atom move = 1 8.72337e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 62.55 Neigh | 0.76434 | 0.76434 | 0.76434 | 0.0 | 25.57 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 3.62 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.2459 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 410 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686604 -2161.5249 -2161.5249 -1415.2935 279.2337 -183.23937 -4341.8747 -2161.5249 0 686700 -2161.6178 -2161.6178 8.9790667 15.026192 2.4274768 9.4835313 -2161.6178 0 686800 -2161.6188 -2161.6188 -4.6235011 0.06403339 -5.3396693 -8.5948675 -2161.6188 0 686900 -2161.6189 -2161.6189 -0.45744406 -2.971921 4.7310086 -3.1314198 -2161.6189 0 687000 -2161.6189 -2161.6189 -0.31156433 -1.370163 1.1155662 -0.68009621 -2161.6189 0 687100 -2161.6189 -2161.6189 0.30398487 0.2502836 -0.1081478 0.76981882 -2161.6189 0 687200 -2161.6189 -2161.6189 0.0069502073 -0.027285699 0.002491847 0.045644474 -2161.6189 0 687273 -2161.6189 -2161.6189 0.0064269514 0.016999509 -0.16333383 0.16561518 -2161.6189 0 Loop time of 2.35738 on 1 procs for 669 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 = -2161.52490152 -2161.61889058 -2161.61889058 Force two-norm initial, final = 16.6398 0.00122297 Force max component initial, final = 16.3201 0.000622516 Final line search alpha, max atom move = 1 0.000622516 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.429 | 1.429 | 1.429 | 0.0 | 60.62 Neigh | 0.61918 | 0.61918 | 0.61918 | 0.0 | 26.27 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 4.71 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.1973 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 352 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687273 -2162.743 -2162.743 -1584.5045 272.92658 -167.67779 -4858.7623 -2162.743 0 687300 -2162.8477 -2162.8477 -121.26114 -97.461431 -76.030892 -190.29109 -2162.8477 0 687400 -2162.8623 -2162.8623 18.519812 74.231352 50.530736 -69.202652 -2162.8623 0 687500 -2162.8628 -2162.8628 -7.9770585 -5.3279228 -5.5164053 -13.086848 -2162.8628 0 687600 -2162.8628 -2162.8628 -1.2691763 1.8029241 -7.0362365 1.4257834 -2162.8628 0 687700 -2162.8628 -2162.8628 1.0972864 -0.46620062 -0.82630478 4.5843645 -2162.8628 0 687800 -2162.8628 -2162.8628 -0.54462348 -2.3749198 1.9954443 -1.2543948 -2162.8628 0 687900 -2162.8628 -2162.8628 0.46486319 0.39874279 0.31627616 0.67957063 -2162.8628 0 688000 -2162.8628 -2162.8628 -0.079354245 -0.30239794 -0.14537085 0.20970606 -2162.8628 0 688100 -2162.8628 -2162.8628 -0.037402496 0.010823813 -0.016253314 -0.10677799 -2162.8628 0 688198 -2162.8628 -2162.8628 -0.058613557 -0.034330246 0.058717709 -0.20022813 -2162.8628 0 Loop time of 3.44352 on 1 procs for 925 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 = -2162.74296759 -2162.86280111 -2162.86280111 Force two-norm initial, final = 18.6032 0.00103189 Force max component initial, final = 18.2549 0.000752301 Final line search alpha, max atom move = 1 0.000752301 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1823 | 2.1823 | 2.1823 | 0.0 | 63.37 Neigh | 0.81795 | 0.81795 | 0.81795 | 0.0 | 23.75 Comm | 0.18508 | 0.18508 | 0.18508 | 0.0 | 5.37 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.03 Other | | 0.2569 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 449 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688198 -2164.1004 -2164.1004 -1712.6505 203.59532 -150.82989 -5190.717 -2164.1004 0 688200 -2164.1069 -2164.1069 -488.26352 -641.8366 -654.38791 -168.56605 -2164.1069 0 688300 -2164.2385 -2164.2385 -27.307103 -14.544267 -11.491449 -55.885591 -2164.2385 0 688400 -2164.2406 -2164.2406 -0.21150582 -0.4333143 -2.5450344 2.3438312 -2164.2406 0 688500 -2164.2407 -2164.2407 3.5356514 9.0632855 1.2266471 0.31702159 -2164.2407 0 688600 -2164.2407 -2164.2407 -36.702384 -37.605257 -42.433543 -30.068353 -2164.2407 0 688700 -2164.2407 -2164.2407 0.20076866 0.0080298937 -0.017579084 0.61185517 -2164.2407 0 688800 -2164.2407 -2164.2407 0.032232064 0.075566652 -0.0087186444 0.029848184 -2164.2407 0 688900 -2164.2407 -2164.2407 -0.045058571 -0.1166858 -0.034733041 0.016243131 -2164.2407 0 689000 -2164.2407 -2164.2407 -0.001242547 -1.0324542e-05 -0.0017455516 -0.0019717648 -2164.2407 0 689100 -2164.2407 -2164.2407 -3.0075326e-06 -8.7082329e-08 -9.6522759e-06 7.1676053e-07 -2164.2407 0 689183 -2164.2407 -2164.2407 6.9502708e-07 -6.180483e-06 3.2472269e-07 7.9408415e-06 -2164.2407 0 Loop time of 2.84458 on 1 procs for 985 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 = -2164.10041478 -2164.24068108 -2164.24068108 Force two-norm initial, final = 19.8576 3.80676e-08 Force max component initial, final = 19.4926 2.98213e-08 Final line search alpha, max atom move = 1 2.98213e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 63.65 Neigh | 0.64286 | 0.64286 | 0.64286 | 0.0 | 22.60 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 5.00 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.04 Other | | 0.2476 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 436 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689183 -2165.5375 -2165.5375 -1773.1328 101.26718 -117.6405 -5303.025 -2165.5375 0 689200 -2165.6667 -2165.6667 9.8241583 60.412256 15.410157 -46.349938 -2165.6667 0 689300 -2165.6859 -2165.6859 21.803357 65.57314 7.1385591 -7.3016281 -2165.6859 0 689400 -2165.6866 -2165.6866 15.26636 31.617628 11.273869 2.907582 -2165.6866 0 689500 -2165.6867 -2165.6867 -2.0887003 -2.7128824 -0.0050076983 -3.5482107 -2165.6867 0 689600 -2165.6868 -2165.6868 0.44978513 3.8395494 -3.971993 1.4817989 -2165.6868 0 689700 -2165.6868 -2165.6868 0.19929661 1.4205803 -1.3092013 0.48651084 -2165.6868 0 689800 -2165.6868 -2165.6868 -0.22568672 -0.28644511 -0.22359793 -0.16701713 -2165.6868 0 689900 -2165.6868 -2165.6868 -0.044608084 -0.23032599 -0.076319789 0.17282153 -2165.6868 0 690000 -2165.6868 -2165.6868 0.0057057938 -0.0061246478 0.00078925853 0.022452771 -2165.6868 0 690019 -2165.6868 -2165.6868 -0.0069981814 -0.019140076 0.013757875 -0.015612343 -2165.6868 0 Loop time of 2.7634 on 1 procs for 836 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 = -2165.53746562 -2165.68676438 -2165.68676438 Force two-norm initial, final = 20.2719 0.00010733 Force max component initial, final = 19.9041 7.17939e-05 Final line search alpha, max atom move = 1 7.17939e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 54.91 Neigh | 0.87466 | 0.87466 | 0.87466 | 0.0 | 31.65 Comm | 0.1145 | 0.1145 | 0.1145 | 0.0 | 4.14 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.04 Other | | 0.2557 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 514 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690019 -2166.9511 -2166.9511 -1713.6954 -42.747578 -48.277737 -5050.0608 -2166.9511 0 690100 -2167.0849 -2167.0849 5.5911915 15.182109 34.686524 -33.095059 -2167.0849 0 690200 -2167.0876 -2167.0876 -14.478055 -8.2035595 -25.877197 -9.353408 -2167.0876 0 690300 -2167.0877 -2167.0877 -1.3919771 4.2280975 -9.4041374 1.0001085 -2167.0877 0 690400 -2167.0877 -2167.0877 0.34066477 -0.17539723 4.1975107 -3.0001192 -2167.0877 0 690500 -2167.0877 -2167.0877 -0.2803573 -0.12586386 -0.11287193 -0.60233611 -2167.0877 0 690600 -2167.0877 -2167.0877 0.020374753 -0.099668736 0.021372121 0.13942087 -2167.0877 0 690700 -2167.0877 -2167.0877 -0.016749174 0.25686824 -0.1711408 -0.13597496 -2167.0877 0 690800 -2167.0877 -2167.0877 -0.13863552 -0.27306581 -0.22340263 0.080561887 -2167.0877 0 690900 -2167.0877 -2167.0877 -0.11258337 0.03995425 -0.087811797 -0.28989257 -2167.0877 0 691000 -2167.0877 -2167.0877 -0.013482081 -0.01845419 -0.023462442 0.0014703892 -2167.0877 0 691100 -2167.0877 -2167.0877 0.0014273297 0.0018855884 0.0071884943 -0.0047920936 -2167.0877 0 691200 -2167.0877 -2167.0877 -0.0033350119 -0.0067862704 -0.0018322958 -0.0013864696 -2167.0877 0 691300 -2167.0877 -2167.0877 -1.4861802e-06 -4.8232379e-06 -1.3248589e-05 1.3613287e-05 -2167.0877 0 691400 -2167.0877 -2167.0877 -3.0543213e-07 6.3774192e-07 1.3725023e-06 -2.9265406e-06 -2167.0877 0 691451 -2167.0877 -2167.0877 -2.6153291e-08 -7.3763204e-08 2.4413574e-08 -2.9110244e-08 -2167.0877 0 Loop time of 3.65218 on 1 procs for 1432 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 = -2166.95109996 -2167.08768391 -2167.08768391 Force two-norm initial, final = 19.2968 4.71146e-10 Force max component initial, final = 18.9449 2.76552e-10 Final line search alpha, max atom move = 1 2.76552e-10 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4331 | 2.4331 | 2.4331 | 0.0 | 66.62 Neigh | 0.76649 | 0.76649 | 0.76649 | 0.0 | 20.99 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 3.23 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.05 Other | | 0.3326 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 405 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691451 -2168.1777 -2168.1777 -1464.3021 -232.84594 97.108544 -4257.1689 -2168.1777 0 691500 -2168.2689 -2168.2689 -155.78434 -207.14705 -1.7015367 -258.50443 -2168.2689 0 691600 -2168.2741 -2168.2741 -5.9128112 -5.6315597 -6.3477922 -5.7590818 -2168.2741 0 691700 -2168.2744 -2168.2744 6.1051257 -4.4709717 13.89753 8.8888185 -2168.2744 0 691800 -2168.2744 -2168.2744 -7.0026964 -8.2113238 -5.0373631 -7.7594024 -2168.2744 0 691900 -2168.2744 -2168.2744 0.17478918 0.051824214 0.2901619 0.18238143 -2168.2744 0 692000 -2168.2744 -2168.2744 0.27301921 0.34081373 0.27952966 0.19871425 -2168.2744 0 692100 -2168.2744 -2168.2744 0.0076550692 0.092529483 0.11107434 -0.18063861 -2168.2744 0 692119 -2168.2744 -2168.2744 -0.0014955335 -0.0044628553 0.0034750355 -0.0034987807 -2168.2744 0 Loop time of 1.75604 on 1 procs for 668 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 = -2168.17767266 -2168.27444014 -2168.27444014 Force two-norm initial, final = 16.2919 4.43372e-05 Force max component initial, final = 15.9629 1.67261e-05 Final line search alpha, max atom move = 1 1.67261e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 62.19 Neigh | 0.40915 | 0.40915 | 0.40915 | 0.0 | 23.30 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 4.22 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.1798 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 384 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692119 -2169.0104 -2169.0104 -963.45919 -423.86348 300.12746 -2766.6416 -2169.0104 0 692200 -2169.0498 -2169.0498 60.405389 99.555072 129.24939 -47.588295 -2169.0498 0 692300 -2169.0511 -2169.0511 32.73704 -17.453081 52.438352 63.225849 -2169.0511 0 692400 -2169.0511 -2169.0511 -0.6748522 -0.77062151 -1.1033216 -0.15061351 -2169.0511 0 692500 -2169.0512 -2169.0512 0.75694084 1.0449865 0.3571468 0.86868919 -2169.0512 0 692600 -2169.0512 -2169.0512 -0.39893133 -0.61858614 -0.38037439 -0.19783347 -2169.0512 0 692622 -2169.0512 -2169.0512 0.030239089 -0.23845739 0.28308991 0.046084742 -2169.0512 0 Loop time of 2.20246 on 1 procs for 503 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 = -2169.01036585 -2169.05115227 -2169.05115227 Force two-norm initial, final = 10.7531 0.00151832 Force max component initial, final = 10.3699 0.00106077 Final line search alpha, max atom move = 1 0.00106077 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 53.30 Neigh | 0.78666 | 0.78666 | 0.78666 | 0.0 | 35.72 Comm | 0.076819 | 0.076819 | 0.076819 | 0.0 | 3.49 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.013314 | 0.013314 | 0.013314 | 0.0 | 0.60 Other | | 0.1517 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 340 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692622 -2169.2749 -2169.2749 -308.11819 -610.50028 499.92521 -813.77951 -2169.2749 0 692700 -2169.2782 -2169.2782 -20.717088 -22.511532 -0.34129646 -39.298434 -2169.2782 0 692800 -2169.2784 -2169.2784 -14.527558 -26.406467 -14.033111 -3.1430944 -2169.2784 0 692900 -2169.2784 -2169.2784 -0.29854559 -0.20470763 -1.0570426 0.36611343 -2169.2784 0 693000 -2169.2784 -2169.2784 -0.78231833 -0.71234001 -0.5161608 -1.1184542 -2169.2784 0 693100 -2169.2784 -2169.2784 0.13342331 -0.9648975 0.058697455 1.30647 -2169.2784 0 693177 -2169.2784 -2169.2784 -0.10513413 0.10256447 -0.4111818 -0.0067850793 -2169.2784 0 Loop time of 2.20858 on 1 procs for 555 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 = -2169.27486384 -2169.27840494 -2169.27840494 Force two-norm initial, final = 4.29164 0.00182803 Force max component initial, final = 3.04946 0.00154057 Final line search alpha, max atom move = 1 0.00154057 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2876 | 1.2876 | 1.2876 | 0.0 | 58.30 Neigh | 0.6415 | 0.6415 | 0.6415 | 0.0 | 29.05 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 4.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.04 Other | | 0.1685 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 307 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693177 -2168.9483 -2168.9483 402.55464 -764.34831 709.51675 1262.4955 -2168.9483 0 693200 -2168.9556 -2168.9556 8.2224553 8.6138349 14.73796 1.3155711 -2168.9556 0 693300 -2168.9565 -2168.9565 -3.6988483 -10.058135 3.2876429 -4.3260525 -2168.9565 0 693400 -2168.9565 -2168.9565 -0.42510541 -0.61005031 -0.23061795 -0.43464796 -2168.9565 0 693500 -2168.9565 -2168.9565 -1.3664082 -1.9926395 -1.851677 -0.25490812 -2168.9565 0 693600 -2168.9565 -2168.9565 0.12033719 0.16003169 0.23611662 -0.035136735 -2168.9565 0 693700 -2168.9565 -2168.9565 -0.0053585961 0.017194777 -0.027132454 -0.0061381103 -2168.9565 0 693796 -2168.9565 -2168.9565 -0.0048462199 4.2728268e-05 -0.0060425365 -0.0085388515 -2168.9565 0 Loop time of 1.93187 on 1 procs for 619 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 = -2168.94833565 -2168.95654441 -2168.95654441 Force two-norm initial, final = 6.20993 3.92448e-05 Force max component initial, final = 4.73057 3.19939e-05 Final line search alpha, max atom move = 1 3.19939e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 61.88 Neigh | 0.47582 | 0.47582 | 0.47582 | 0.0 | 24.63 Comm | 0.063712 | 0.063712 | 0.063712 | 0.0 | 3.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.1959 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 268 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693796 -2168.1785 -2168.1785 988.30995 -822.90331 843.51666 2944.3165 -2168.1785 0 693800 -2168.1832 -2168.1832 -1425.8976 -2240.3561 -2278.607 241.27024 -2168.1832 0 693900 -2168.2191 -2168.2191 -17.499568 -54.174886 7.7930857 -6.1169033 -2168.2191 0 694000 -2168.2195 -2168.2195 -1.0122165 -1.6470128 -1.2202668 -0.16937001 -2168.2195 0 694100 -2168.2195 -2168.2195 -2.5592128 -3.5046292 -2.9283889 -1.2446204 -2168.2195 0 694200 -2168.2195 -2168.2195 -5.9339751 -4.9983097 -1.1961886 -11.607427 -2168.2195 0 694300 -2168.2195 -2168.2195 -0.035702304 -0.022981199 0.025035318 -0.10916103 -2168.2195 0 694400 -2168.2195 -2168.2195 -0.0065638986 -0.0286196 0.013653499 -0.0047255949 -2168.2195 0 694437 -2168.2195 -2168.2195 0.0014999774 0.0028827947 -0.0015049386 0.0031220759 -2168.2195 0 Loop time of 2.07021 on 1 procs for 641 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 = -2168.17852643 -2168.2195429 -2168.2195429 Force two-norm initial, final = 12.0901 3.3501e-05 Force max component initial, final = 11.0334 1.16988e-05 Final line search alpha, max atom move = 1 1.16988e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 65.95 Neigh | 0.45142 | 0.45142 | 0.45142 | 0.0 | 21.81 Comm | 0.076938 | 0.076938 | 0.076938 | 0.0 | 3.72 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.1756 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 352 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694437 -2167.1875 -2167.1875 1372.3867 -778.26588 877.73764 4017.6882 -2167.1875 0 694500 -2167.2564 -2167.2564 -3.6811919 -45.803015 47.938747 -13.179308 -2167.2564 0 694600 -2167.2583 -2167.2583 -107.02581 3.8962888 -144.75757 -180.21616 -2167.2583 0 694700 -2167.2585 -2167.2585 -1.8706221 -2.6538133 -0.50777959 -2.4502733 -2167.2585 0 694800 -2167.2586 -2167.2586 -0.18652161 -0.9403638 1.1205086 -0.7397096 -2167.2586 0 694900 -2167.2586 -2167.2586 -0.0033875858 0.1124727 0.029094172 -0.15172963 -2167.2586 0 695000 -2167.2586 -2167.2586 0.014255844 -0.50673009 -0.071064845 0.62056247 -2167.2586 0 695100 -2167.2586 -2167.2586 -0.11816314 -0.29296728 -0.36986332 0.30834118 -2167.2586 0 695200 -2167.2586 -2167.2586 0.25010349 0.10747981 0.37589337 0.26693729 -2167.2586 0 695300 -2167.2586 -2167.2586 0.11530959 0.1338303 0.077604739 0.13449373 -2167.2586 0 695333 -2167.2586 -2167.2586 -0.0048139429 0.0010312809 -0.016767135 0.0012940252 -2167.2586 0 Loop time of 2.79238 on 1 procs for 896 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 = -2167.18748385 -2167.25856151 -2167.25856151 Force two-norm initial, final = 15.9643 6.64679e-05 Force max component initial, final = 15.0591 6.28601e-05 Final line search alpha, max atom move = 1 6.28601e-05 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8944 | 1.8944 | 1.8944 | 0.0 | 67.84 Neigh | 0.5879 | 0.5879 | 0.5879 | 0.0 | 21.05 Comm | 0.08513 | 0.08513 | 0.08513 | 0.0 | 3.05 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.2237 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 344 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695333 -2166.1547 -2166.1547 1464.394 -737.29957 827.08957 4303.3919 -2166.1547 0 695400 -2166.2329 -2166.2329 -36.191803 -33.709334 117.42049 -192.28657 -2166.2329 0 695500 -2166.2353 -2166.2353 -8.8611296 27.706279 -36.784601 -17.505067 -2166.2353 0 695600 -2166.2355 -2166.2355 0.68731864 -2.0145473 2.7782921 1.2982111 -2166.2355 0 695700 -2166.2355 -2166.2355 -0.28393215 -4.7995807 6.7588852 -2.8111009 -2166.2355 0 695800 -2166.2355 -2166.2355 0.23359387 -0.16532152 0.80633185 0.059771295 -2166.2355 0 695900 -2166.2355 -2166.2355 -1.0607133 -2.1200331 -1.4375357 0.37542879 -2166.2355 0 696000 -2166.2355 -2166.2355 -0.023526555 -0.038486891 -0.042588274 0.010495502 -2166.2355 0 696010 -2166.2355 -2166.2355 -0.014286652 -0.015993516 0.0026270212 -0.029493463 -2166.2355 0 Loop time of 2.3086 on 1 procs for 677 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 = -2166.15466545 -2166.23549633 -2166.23549633 Force two-norm initial, final = 16.9607 0.000160255 Force max component initial, final = 16.135 0.000110576 Final line search alpha, max atom move = 1 0.000110576 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 61.74 Neigh | 0.61367 | 0.61367 | 0.61367 | 0.0 | 26.58 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 6.37 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.03 Other | | 0.1215 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 388 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696010 -2165.1908 -2165.1908 1416.719 -657.05414 724.28625 4182.925 -2165.1908 0 696100 -2165.2644 -2165.2644 -33.937462 -52.437135 -47.101683 -2.273569 -2165.2644 0 696200 -2165.265 -2165.265 -4.6108846 -5.5071031 -6.2095146 -2.1160361 -2165.265 0 696300 -2165.2651 -2165.2651 1.4942926 0.033442945 3.293369 1.1560657 -2165.2651 0 696400 -2165.2651 -2165.2651 -1.8820106 -1.8772716 -2.1367132 -1.6320468 -2165.2651 0 696500 -2165.2651 -2165.2651 0.84965134 -3.5193149 1.950439 4.1178299 -2165.2651 0 696600 -2165.2651 -2165.2651 -0.42987879 -0.55199091 -0.70250125 -0.035144205 -2165.2651 0 696700 -2165.2651 -2165.2651 0.060458969 0.023111009 0.0070991301 0.15116677 -2165.2651 0 696705 -2165.2651 -2165.2651 -0.017182097 -0.013546992 -0.042131259 0.00413196 -2165.2651 0 Loop time of 2.51509 on 1 procs for 695 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 = -2165.19084073 -2165.26506378 -2165.26506378 Force two-norm initial, final = 16.3931 0.00032269 Force max component initial, final = 15.6888 0.000158065 Final line search alpha, max atom move = 1 0.000158065 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 58.41 Neigh | 0.76226 | 0.76226 | 0.76226 | 0.0 | 30.31 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 4.55 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.03 Other | | 0.1685 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 386 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696705 -2164.3541 -2164.3541 1241.1926 -548.45489 609.13494 3662.8979 -2164.3541 0 696800 -2164.4111 -2164.4111 11.435834 19.434246 -8.0502975 22.923554 -2164.4111 0 696900 -2164.4118 -2164.4118 -12.218271 2.8624652 -7.4732193 -32.044059 -2164.4118 0 697000 -2164.4118 -2164.4118 2.5495167 -4.2611039 5.368302 6.5413518 -2164.4118 0 697100 -2164.4118 -2164.4118 2.0045643 1.3378185 1.202846 3.4730284 -2164.4118 0 697200 -2164.4118 -2164.4118 0.9988105 1.7493721 0.6445195 0.60253988 -2164.4118 0 697300 -2164.4118 -2164.4118 -0.10022662 -0.10574846 -0.080960042 -0.11397136 -2164.4118 0 697400 -2164.4118 -2164.4118 0.028887384 0.087381003 0.18872441 -0.18944326 -2164.4118 0 697500 -2164.4118 -2164.4118 0.0059656882 -0.0044280156 0.0050824379 0.017242642 -2164.4118 0 697600 -2164.4118 -2164.4118 0.0091456277 0.0089174023 0.0044517575 0.014067723 -2164.4118 0 697700 -2164.4118 -2164.4118 0.0064376307 -0.0066735476 0.010228899 0.015757541 -2164.4118 0 697800 -2164.4118 -2164.4118 5.1207291e-05 0.00065109801 0.0004100019 -0.00090747804 -2164.4118 0 697877 -2164.4118 -2164.4118 7.6794972e-07 9.2723506e-08 3.4695121e-07 1.8641745e-06 -2164.4118 0 Loop time of 3.0741 on 1 procs for 1172 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 = -2164.35410202 -2164.41177689 -2164.41177689 Force two-norm initial, final = 14.3302 1.721e-08 Force max component initial, final = 13.743 6.99408e-09 Final line search alpha, max atom move = 1 6.99408e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 66.83 Neigh | 0.49364 | 0.49364 | 0.49364 | 0.0 | 16.06 Comm | 0.17042 | 0.17042 | 0.17042 | 0.0 | 5.54 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.04 Other | | 0.3541 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 352 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697877 -2163.6722 -2163.6722 1023.6439 -432.8179 481.89812 3021.8515 -2163.6722 0 697900 -2163.7068 -2163.7068 94.28018 178.65267 60.616104 43.571764 -2163.7068 0 698000 -2163.7112 -2163.7112 -95.524751 -81.423314 -122.26575 -82.885187 -2163.7112 0 698100 -2163.7115 -2163.7115 -5.0631607 -8.6711537 0.1983749 -6.7167032 -2163.7115 0 698200 -2163.7115 -2163.7115 -0.78459792 -0.88558349 -1.1233384 -0.34487184 -2163.7115 0 698300 -2163.7115 -2163.7115 -0.7769885 -1.5649818 0.24488826 -1.010872 -2163.7115 0 698400 -2163.7115 -2163.7115 0.12822419 -0.17479333 -0.13080882 0.69027473 -2163.7115 0 698500 -2163.7115 -2163.7115 -0.039188994 -0.11913694 0.24738643 -0.24581647 -2163.7115 0 698600 -2163.7115 -2163.7115 -0.00022286408 -0.00070807722 -0.0049386174 0.0049781024 -2163.7115 0 698617 -2163.7115 -2163.7115 -0.00013842039 -0.00056380555 0.0007348955 -0.00058635111 -2163.7115 0 Loop time of 1.91744 on 1 procs for 740 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 = -2163.67217069 -2163.71148808 -2163.71148808 Force two-norm initial, final = 11.7994 1.4543e-05 Force max component initial, final = 11.3413 3.15881e-06 Final line search alpha, max atom move = 1 3.15881e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 58.08 Neigh | 0.5723 | 0.5723 | 0.5723 | 0.0 | 29.85 Comm | 0.097911 | 0.097911 | 0.097911 | 0.0 | 5.11 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.1326 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 382 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698617 -2163.1573 -2163.1573 780.29811 -326.4069 362.52357 2304.7777 -2163.1573 0 698700 -2163.1797 -2163.1797 -52.139035 -24.666492 -14.550718 -117.1999 -2163.1797 0 698800 -2163.1801 -2163.1801 -0.25462834 2.2869253 -8.0752955 5.0244853 -2163.1801 0 698900 -2163.1801 -2163.1801 3.101053 5.67044 -1.5813624 5.2140814 -2163.1801 0 699000 -2163.1801 -2163.1801 -1.6684981 -2.9243641 -0.29392233 -1.7872078 -2163.1801 0 699100 -2163.1801 -2163.1801 -1.1696636 -0.84638881 -2.5778469 -0.084754992 -2163.1801 0 699200 -2163.1801 -2163.1801 0.23635443 0.89078712 -0.14880315 -0.032920684 -2163.1801 0 699300 -2163.1801 -2163.1801 -0.22293586 0.28792165 -1.0072738 0.050544594 -2163.1801 0 699400 -2163.1801 -2163.1801 0.0060600534 -0.031893341 -0.09328375 0.14335725 -2163.1801 0 699500 -2163.1801 -2163.1801 0.13528457 0.090797878 0.12928193 0.18577389 -2163.1801 0 699600 -2163.1801 -2163.1801 -0.018720829 -0.045439284 -0.015205355 0.0044821498 -2163.1801 0 699700 -2163.1801 -2163.1801 -0.0050919737 0.045028063 0.013773496 -0.07407748 -2163.1801 0 699800 -2163.1801 -2163.1801 -3.6798287e-05 4.2694762e-05 9.1391257e-05 -0.00024448088 -2163.1801 0 699900 -2163.1801 -2163.1801 -2.3266113e-05 -1.9247637e-05 -2.5679837e-05 -2.4870865e-05 -2163.1801 0 699929 -2163.1801 -2163.1801 -1.3390202e-06 -1.128949e-06 -1.383703e-06 -1.5044086e-06 -2163.1801 0 Loop time of 4.00069 on 1 procs for 1312 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 = -2163.15728665 -2163.18014374 -2163.18014374 Force two-norm initial, final = 8.99303 9.33923e-09 Force max component initial, final = 8.65231 5.6476e-09 Final line search alpha, max atom move = 1 5.6476e-09 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6812 | 2.6812 | 2.6812 | 0.0 | 67.02 Neigh | 0.8537 | 0.8537 | 0.8537 | 0.0 | 21.34 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 3.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.04 Other | | 0.3213 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 386 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699929 -2162.8155 -2162.8155 480.23122 -252.9067 218.84008 1474.7603 -2162.8155 0 700000 -2162.8251 -2162.8251 -43.082001 -67.504988 -0.45999327 -61.281022 -2162.8251 0 700100 -2162.8256 -2162.8256 -3.5183897 -4.6415225 -3.8974451 -2.0162014 -2162.8256 0 700200 -2162.8256 -2162.8256 2.0916865 3.5996975 0.55967221 2.1156897 -2162.8256 0 700300 -2162.8256 -2162.8256 -0.092965325 -0.023428293 -0.079626503 -0.17584118 -2162.8256 0 700400 -2162.8256 -2162.8256 0.053337832 -0.27865796 -0.20100931 0.63968076 -2162.8256 0 700500 -2162.8256 -2162.8256 0.098465705 0.20437665 0.18375476 -0.092734298 -2162.8256 0 700600 -2162.8256 -2162.8256 0.14519756 0.3070242 0.30409442 -0.17552594 -2162.8256 0 700700 -2162.8256 -2162.8256 0.049485017 0.079838223 0.16562984 -0.097013009 -2162.8256 0 700780 -2162.8256 -2162.8256 -0.0021972852 0.0016219458 0.012479515 -0.020693316 -2162.8256 0 Loop time of 1.71108 on 1 procs for 851 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 = -2162.81554675 -2162.82560119 -2162.82560119 Force two-norm initial, final = 5.7787 0.000191339 Force max component initial, final = 5.53748 7.76993e-05 Final line search alpha, max atom move = 1 7.76993e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 67.73 Neigh | 0.34965 | 0.34965 | 0.34965 | 0.0 | 20.43 Comm | 0.073828 | 0.073828 | 0.073828 | 0.0 | 4.31 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1276 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 300 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700780 -2162.6484 -2162.6484 235.87056 -105.7651 106.31184 707.06493 -2162.6484 0 700800 -2162.6505 -2162.6505 4.5253829 2.7314726 4.4538284 6.3908477 -2162.6505 0 700900 -2162.6509 -2162.6509 -18.486902 -12.113083 -18.933006 -24.414616 -2162.6509 0 701000 -2162.6509 -2162.6509 -0.54450723 -1.6713537 -1.2169155 1.2547476 -2162.6509 0 701100 -2162.6509 -2162.6509 1.4108533 5.0297467 4.9413941 -5.7385809 -2162.6509 0 701200 -2162.6509 -2162.6509 -0.0083413522 0.032761084 -0.056929112 -0.0008560284 -2162.6509 0 701231 -2162.6509 -2162.6509 0.032110976 0.22868151 -0.12460118 -0.0077474042 -2162.6509 0 Loop time of 1.01532 on 1 procs for 451 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 = -2162.64841964 -2162.65086208 -2162.65086208 Force two-norm initial, final = 2.76539 0.00100437 Force max component initial, final = 2.65526 0.000858837 Final line search alpha, max atom move = 1 0.000858837 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65672 | 0.65672 | 0.65672 | 0.0 | 64.68 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 23.18 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 3.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.08645 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701231 -2162.6548 -2162.6548 -3.5984791 1.5922532 -1.5888328 -10.798858 -2162.6548 0 701300 -2162.6548 -2162.6548 -0.25474501 -0.23084569 -0.41866618 -0.11472317 -2162.6548 0 701400 -2162.6548 -2162.6548 -0.038582948 -0.2550288 -0.0073905489 0.1466705 -2162.6548 0 701471 -2162.6548 -2162.6548 -0.022198243 -0.11828101 -0.003252118 0.054938402 -2162.6548 0 Loop time of 0.348281 on 1 procs for 240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.6547982 -2162.6547986 -2162.6547986 Force two-norm initial, final = 0.0418682 0.000604964 Force max component initial, final = 0.0405559 0.000444212 Final line search alpha, max atom move = 1 0.000444212 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29059 | 0.29059 | 0.29059 | 0.0 | 83.44 Neigh | 0.0080824 | 0.0080824 | 0.0080824 | 0.0 | 2.32 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 3.61 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.07 Other | | 0.0367 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 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 : 701471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701471 -2162.8356 -2162.8356 -241.9044 108.88026 -110.29593 -724.29752 -2162.8356 0 701500 -2162.8379 -2162.8379 24.640598 15.150048 5.4409005 53.330846 -2162.8379 0 701600 -2162.8382 -2162.8382 -86.184736 -100.74715 -87.164213 -70.64284 -2162.8382 0 701700 -2162.8382 -2162.8382 -0.60827867 -1.6821865 -1.1174948 0.97484531 -2162.8382 0 701800 -2162.8382 -2162.8382 -0.68325429 -1.251765 0.19329976 -0.99129762 -2162.8382 0 701900 -2162.8382 -2162.8382 -0.0077021259 0.20466454 -0.11026535 -0.11750556 -2162.8382 0 702000 -2162.8382 -2162.8382 -0.0441964 -0.10312764 -0.09923949 0.06977793 -2162.8382 0 702021 -2162.8382 -2162.8382 0.088923686 0.094095582 0.096861165 0.075814309 -2162.8382 0 Loop time of 1.4992 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 = -2162.83562676 -2162.83817867 -2162.83817867 Force two-norm initial, final = 2.83123 0.000625166 Force max component initial, final = 2.72015 0.000363747 Final line search alpha, max atom move = 1 0.000363747 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90736 | 0.90736 | 0.90736 | 0.0 | 60.52 Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 24.23 Comm | 0.073149 | 0.073149 | 0.073149 | 0.0 | 4.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.1547 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 242 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702021 -2163.1902 -2163.1902 -475.90425 247.45432 -217.86582 -1457.3013 -2163.1902 0 702100 -2163.1998 -2163.1998 -1.0347114 -0.063271504 -20.165902 17.125039 -2163.1998 0 702200 -2163.2001 -2163.2001 30.855142 29.195778 36.113596 27.25605 -2163.2001 0 702300 -2163.2002 -2163.2002 1.5438756 -0.15287937 4.3395551 0.44495102 -2163.2002 0 702400 -2163.2002 -2163.2002 0.081702483 1.018619 -0.16339154 -0.61012001 -2163.2002 0 702500 -2163.2002 -2163.2002 -0.12453622 -0.17363758 -0.057762627 -0.14220845 -2163.2002 0 702547 -2163.2002 -2163.2002 0.025730381 0.028087637 0.025072282 0.024031225 -2163.2002 0 Loop time of 1.23739 on 1 procs for 526 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 = -2163.19016737 -2163.20017805 -2163.20017805 Force two-norm initial, final = 5.70483 0.0001774 Force max component initial, final = 5.47262 0.000105461 Final line search alpha, max atom move = 1 0.000105461 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77444 | 0.77444 | 0.77444 | 0.0 | 62.59 Neigh | 0.3278 | 0.3278 | 0.3278 | 0.0 | 26.49 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 4.23 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.08212 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 288 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702547 -2163.7162 -2163.7162 -711.92975 299.95688 -313.09769 -2122.6484 -2163.7162 0 702600 -2163.7367 -2163.7367 -65.205499 -101.25022 -29.594293 -64.771988 -2163.7367 0 702700 -2163.738 -2163.738 12.438604 3.4309933 -30.6105 64.495319 -2163.738 0 702800 -2163.738 -2163.738 3.7820253 -2.3826584 9.1364261 4.5923083 -2163.738 0 702900 -2163.738 -2163.738 2.6756704 3.9031794 -1.1232811 5.2471129 -2163.738 0 703000 -2163.7381 -2163.7381 -0.891121 -1.3672773 1.2064462 -2.5125319 -2163.7381 0 703100 -2163.7381 -2163.7381 0.062770751 0.4306076 -0.26282849 0.020533146 -2163.7381 0 703200 -2163.7381 -2163.7381 0.0059309865 0.11294024 -0.48629289 0.39114561 -2163.7381 0 703300 -2163.7381 -2163.7381 -0.016379421 0.052840238 0.03245161 -0.13443011 -2163.7381 0 703400 -2163.7381 -2163.7381 0.14722176 0.45703067 0.084209662 -0.099575042 -2163.7381 0 703500 -2163.7381 -2163.7381 0.029038255 0.0066855921 -0.090924356 0.17135353 -2163.7381 0 703600 -2163.7381 -2163.7381 0.013015148 0.016468293 0.0081553197 0.014421831 -2163.7381 0 703700 -2163.7381 -2163.7381 0.0061591055 0.026974649 -0.031357817 0.022860484 -2163.7381 0 703800 -2163.7381 -2163.7381 -0.015425206 -0.024126634 -0.0073719658 -0.014777018 -2163.7381 0 703900 -2163.7381 -2163.7381 -0.0016448544 -0.0012147919 -0.0022409474 -0.0014788239 -2163.7381 0 704000 -2163.7381 -2163.7381 0.00010704306 9.410671e-05 0.00015348517 7.3537304e-05 -2163.7381 0 704100 -2163.7381 -2163.7381 -5.9052471e-07 -8.1754753e-07 -7.3498385e-07 -2.1904276e-07 -2163.7381 0 704182 -2163.7381 -2163.7381 1.1727914e-07 3.0178943e-07 -3.3913778e-07 3.8918577e-07 -2163.7381 0 Loop time of 3.10879 on 1 procs for 1635 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 = -2163.71623456 -2163.73805098 -2163.73805098 Force two-norm initial, final = 8.27415 2.24793e-09 Force max component initial, final = 7.97014 1.46134e-09 Final line search alpha, max atom move = 1 1.46134e-09 Iterations, force evaluations = 1635 3270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2242 | 2.2242 | 2.2242 | 0.0 | 71.55 Neigh | 0.46575 | 0.46575 | 0.46575 | 0.0 | 14.98 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 3.53 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.06 Other | | 0.3068 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 380 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704182 -2164.4082 -2164.4082 -906.48777 412.89996 -401.83145 -2730.5318 -2164.4082 0 704200 -2164.4395 -2164.4395 601.96507 511.51434 689.73557 604.64531 -2164.4395 0 704300 -2164.4447 -2164.4447 -12.68451 -11.667969 -10.871788 -15.513774 -2164.4447 0 704400 -2164.4451 -2164.4451 8.2633377 31.089315 -0.40843775 -5.8908644 -2164.4451 0 704500 -2164.4451 -2164.4451 0.57771048 0.469104 0.027440319 1.2365871 -2164.4451 0 704600 -2164.4451 -2164.4451 1.8945636 -0.25734208 0.2244193 5.7166136 -2164.4451 0 704700 -2164.4451 -2164.4451 -0.092217921 -0.39608085 -0.31712001 0.4365471 -2164.4451 0 704800 -2164.4451 -2164.4451 -0.080750225 -0.21197795 0.013187652 -0.043460375 -2164.4451 0 704900 -2164.4451 -2164.4451 0.030182887 0.031645884 0.019150594 0.039752182 -2164.4451 0 705000 -2164.4451 -2164.4451 0.0052291722 0.007253982 0.0020675295 0.0063660052 -2164.4451 0 705100 -2164.4451 -2164.4451 0.00012002584 0.00050561289 -3.9611474e-05 -0.0001059239 -2164.4451 0 705200 -2164.4451 -2164.4451 4.2283492e-06 1.2055533e-07 2.8919444e-05 -1.6354952e-05 -2164.4451 0 705300 -2164.4451 -2164.4451 -8.1150931e-06 -8.1066824e-06 -7.8330908e-06 -8.4055062e-06 -2164.4451 0 705301 -2164.4451 -2164.4451 2.8053747e-09 3.1058838e-07 -8.4741431e-08 -2.1743082e-07 -2164.4451 0 Loop time of 2.94797 on 1 procs for 1119 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 = -2164.40824094 -2164.44508828 -2164.44508828 Force two-norm initial, final = 10.6572 2.7841e-09 Force max component initial, final = 10.2506 1.16561e-09 Final line search alpha, max atom move = 1 1.16561e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.022 | 2.022 | 2.022 | 0.0 | 68.59 Neigh | 0.48747 | 0.48747 | 0.48747 | 0.0 | 16.54 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 6.04 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.04 Other | | 0.259 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 416 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705301 -2165.2506 -2165.2506 -1107.9358 478.7218 -534.26396 -3268.2652 -2165.2506 0 705400 -2165.3034 -2165.3034 39.509526 9.4245763 69.439382 39.664619 -2165.3034 0 705500 -2165.3041 -2165.3041 -2.7930119 -10.755241 -0.027595546 2.4038012 -2165.3041 0 705600 -2165.3041 -2165.3041 2.3385386 6.1063411 -1.2177375 2.1270123 -2165.3041 0 705700 -2165.3041 -2165.3041 -0.33731494 -0.25839752 0.07092811 -0.82447541 -2165.3041 0 705800 -2165.3041 -2165.3041 0.57632779 -3.0971498 5.8437333 -1.0176001 -2165.3041 0 705900 -2165.3041 -2165.3041 -0.027056305 -0.074461405 -0.035630955 0.028923445 -2165.3041 0 706000 -2165.3041 -2165.3041 -0.068004617 -0.16813431 -0.15357059 0.11769105 -2165.3041 0 706044 -2165.3041 -2165.3041 -0.0060498773 0.040850437 -0.038748062 -0.020252007 -2165.3041 0 Loop time of 2.00914 on 1 procs for 743 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 = -2165.25060057 -2165.3041285 -2165.3041285 Force two-norm initial, final = 12.775 0.000224799 Force max component initial, final = 12.2661 0.000153257 Final line search alpha, max atom move = 1 0.000153257 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 54.48 Neigh | 0.62539 | 0.62539 | 0.62539 | 0.0 | 31.13 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 6.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.04 Other | | 0.1636 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 424 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706044 -2166.2113 -2166.2113 -1235.4304 567.21597 -629.06048 -3644.4467 -2166.2113 0 706100 -2166.2761 -2166.2761 -161.56515 -239.52323 51.319518 -296.49174 -2166.2761 0 706200 -2166.2793 -2166.2793 14.210711 15.140452 17.769949 9.7217307 -2166.2793 0 706300 -2166.2794 -2166.2794 0.79572659 1.9610489 -0.58489222 1.0110231 -2166.2794 0 706400 -2166.2795 -2166.2795 0.025147856 0.87878213 0.076098475 -0.87943704 -2166.2795 0 706500 -2166.2795 -2166.2795 0.45676669 0.48652821 0.36591686 0.51785499 -2166.2795 0 706600 -2166.2795 -2166.2795 -0.1235336 -0.14518649 -0.50451046 0.27909613 -2166.2795 0 706700 -2166.2795 -2166.2795 -0.024259232 -0.15799824 -0.12846741 0.21368795 -2166.2795 0 706800 -2166.2795 -2166.2795 0.26924095 0.1070357 0.33200439 0.36868275 -2166.2795 0 706840 -2166.2795 -2166.2795 0.028003604 0.050099359 0.029537011 0.0043744418 -2166.2795 0 Loop time of 1.92474 on 1 procs for 796 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 = -2166.21134814 -2166.2794593 -2166.2794593 Force two-norm initial, final = 14.2822 0.00030133 Force max component initial, final = 13.6737 0.000187886 Final line search alpha, max atom move = 1 0.000187886 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 58.60 Neigh | 0.52612 | 0.52612 | 0.52612 | 0.0 | 27.33 Comm | 0.097762 | 0.097762 | 0.097762 | 0.0 | 5.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.05 Other | | 0.1719 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 394 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706840 -2167.2315 -2167.2315 -1275.7458 634.99401 -709.3335 -3752.8979 -2167.2315 0 706900 -2167.3011 -2167.3011 -2.1799352 -44.826394 -37.503978 75.790566 -2167.3011 0 707000 -2167.3046 -2167.3046 -3.6064192 -99.776406 110.64688 -21.68973 -2167.3046 0 707100 -2167.3049 -2167.3049 2.0628472 3.7200412 0.53883757 1.9296628 -2167.3049 0 707200 -2167.3049 -2167.3049 0.29443495 0.60438357 0.031263193 0.24765809 -2167.3049 0 707300 -2167.3049 -2167.3049 0.26542235 0.49838358 0.33362661 -0.035743134 -2167.3049 0 707400 -2167.3049 -2167.3049 -0.17812912 -0.18336655 -0.30357782 -0.047443005 -2167.3049 0 707500 -2167.3049 -2167.3049 0.0091512085 0.10193358 -0.032861956 -0.041617997 -2167.3049 0 707600 -2167.3049 -2167.3049 0.0014177565 0.019057955 0.0205465 -0.035351185 -2167.3049 0 707700 -2167.3049 -2167.3049 0.02484202 0.024550853 0.012451915 0.037523291 -2167.3049 0 707800 -2167.3049 -2167.3049 -0.00021678814 -0.0013919697 -0.0001857675 0.00092737275 -2167.3049 0 707900 -2167.3049 -2167.3049 1.8921496e-05 -5.0327807e-06 0.00042486393 -0.00036306666 -2167.3049 0 708000 -2167.3049 -2167.3049 -1.5910412e-06 -1.8756838e-06 -2.7380714e-06 -1.5936826e-07 -2167.3049 0 708040 -2167.3049 -2167.3049 1.2624544e-07 9.9710961e-08 1.7539233e-07 1.0363304e-07 -2167.3049 0 Loop time of 2.53605 on 1 procs for 1200 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 = -2167.23149672 -2167.30488917 -2167.30488917 Force two-norm initial, final = 14.7778 9.37078e-10 Force max component initial, final = 14.0758 6.57662e-10 Final line search alpha, max atom move = 1 6.57662e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 70.38 Neigh | 0.43843 | 0.43843 | 0.43843 | 0.0 | 17.29 Comm | 0.082054 | 0.082054 | 0.082054 | 0.0 | 3.24 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.05 Other | | 0.2292 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 292 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708040 -2168.2 -2168.2 -1185.1034 686.02997 -758.70012 -3482.6399 -2168.2 0 708100 -2168.2601 -2168.2601 171.35777 190.46807 1.2564285 322.34881 -2168.2601 0 708200 -2168.2637 -2168.2637 54.478152 -23.815357 169.55805 17.691762 -2168.2637 0 708300 -2168.2644 -2168.2644 -1.4352801 -1.6442799 0.11389333 -2.7754537 -2168.2644 0 708400 -2168.2644 -2168.2644 -1.2096789 -1.8254848 -1.2341313 -0.56942052 -2168.2644 0 708500 -2168.2644 -2168.2644 0.21694425 2.2460771 -1.3674 -0.22784435 -2168.2644 0 708600 -2168.2644 -2168.2644 0.0087895407 0.071428642 0.030590292 -0.075650313 -2168.2644 0 Loop time of 1.37178 on 1 procs for 560 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 = -2168.20001876 -2168.26442528 -2168.26442528 Force two-norm initial, final = 13.8495 0.000485696 Force max component initial, final = 13.0577 0.00028366 Final line search alpha, max atom move = 1 0.00028366 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74288 | 0.74288 | 0.74288 | 0.0 | 54.15 Neigh | 0.474 | 0.474 | 0.474 | 0.0 | 34.55 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 4.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.09603 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 413 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708600 -2168.9558 -2168.9558 -906.75923 703.16272 -758.48093 -2664.9595 -2168.9558 0 708700 -2168.9929 -2168.9929 -98.018053 -98.496378 -161.29132 -34.266463 -2168.9929 0 708800 -2168.9933 -2168.9933 -15.524897 -23.452765 -7.2241135 -15.897814 -2168.9933 0 708900 -2168.9935 -2168.9935 0.48480035 -1.4671117 1.6246903 1.2968225 -2168.9935 0 709000 -2168.9935 -2168.9935 0.24179693 -0.067745221 0.12493605 0.66819995 -2168.9935 0 709100 -2168.9935 -2168.9935 -0.17746731 0.4225197 -1.3992746 0.44435298 -2168.9935 0 709200 -2168.9935 -2168.9935 -0.066364544 -0.095844114 -0.03444603 -0.068803489 -2168.9935 0 709273 -2168.9935 -2168.9935 -0.0071317001 -0.007730267 -0.0059078251 -0.0077570082 -2168.9935 0 Loop time of 2.33321 on 1 procs for 673 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 = -2168.95583128 -2168.99345956 -2168.99345956 Force two-norm initial, final = 10.8967 4.69194e-05 Force max component initial, final = 9.98875 2.90765e-05 Final line search alpha, max atom move = 1 2.90765e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 64.77 Neigh | 0.56841 | 0.56841 | 0.56841 | 0.0 | 24.36 Comm | 0.094296 | 0.094296 | 0.094296 | 0.0 | 4.04 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.03 Other | | 0.1582 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 364 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709273 -2169.2949 -2169.2949 -382.84376 701.13857 -675.19506 -1174.4748 -2169.2949 0 709300 -2169.3016 -2169.3016 33.944428 43.843528 11.140328 46.849429 -2169.3016 0 709400 -2169.3023 -2169.3023 7.820173 13.852116 5.030868 4.5775348 -2169.3023 0 709500 -2169.3024 -2169.3024 -2.7030744 -6.2839102 -4.3142073 2.4888944 -2169.3024 0 709600 -2169.3024 -2169.3024 -0.57007575 -0.95330053 -0.34070909 -0.41621765 -2169.3024 0 709700 -2169.3024 -2169.3024 0.26166144 -0.48910528 0.53304857 0.74104104 -2169.3024 0 709800 -2169.3024 -2169.3024 -0.10390311 0.78218668 -1.3533711 0.25947513 -2169.3024 0 709900 -2169.3024 -2169.3024 -0.078209182 -0.081876034 0.057337753 -0.21008927 -2169.3024 0 710000 -2169.3024 -2169.3024 -0.21413461 -0.15003486 -0.30656156 -0.18580741 -2169.3024 0 710100 -2169.3024 -2169.3024 -0.013398565 -0.017174297 -0.034155259 0.01113386 -2169.3024 0 710200 -2169.3024 -2169.3024 -0.011900799 0.0030112298 0.0089954912 -0.047709118 -2169.3024 0 710300 -2169.3024 -2169.3024 -0.001686575 -0.0039797185 -0.0010379235 -4.2083003e-05 -2169.3024 0 710400 -2169.3024 -2169.3024 -0.0019450904 -0.0018889081 -0.0017560699 -0.0021902933 -2169.3024 0 710500 -2169.3024 -2169.3024 6.9024053e-07 -2.9151311e-06 2.7601718e-06 2.2256809e-06 -2169.3024 0 710600 -2169.3024 -2169.3024 -2.1279994e-09 1.8343563e-08 -2.1756057e-08 -2.9715038e-09 -2169.3024 0 710700 -2169.3024 -2169.3024 3.3296057e-09 4.0993008e-09 -9.1638496e-09 1.5053366e-08 -2169.3024 0 710717 -2169.3024 -2169.3024 -1.0405639e-08 -1.2654615e-08 2.463327e-08 -4.3195573e-08 -2169.3024 0 Loop time of 3.06472 on 1 procs for 1444 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 = -2169.29492676 -2169.30239133 -2169.30239133 Force two-norm initial, final = 5.78377 2.09861e-10 Force max component initial, final = 4.40115 1.61874e-10 Final line search alpha, max atom move = 1 1.61874e-10 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.134 | 2.134 | 2.134 | 0.0 | 69.63 Neigh | 0.45536 | 0.45536 | 0.45536 | 0.0 | 14.86 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 5.65 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.01 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.05 Other | | 0.3002 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 268 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710717 -2169.0543 -2169.0543 326.94001 623.44139 -529.75439 887.13305 -2169.0543 0 710800 -2169.0583 -2169.0583 -4.0458618 -10.90927 -2.1345268 0.90621172 -2169.0583 0 710900 -2169.0583 -2169.0583 -1.7422981 3.9876506 -15.01248 5.7979348 -2169.0583 0 711000 -2169.0583 -2169.0583 -1.5579478 -3.2638185 0.2627102 -1.672735 -2169.0583 0 711100 -2169.0583 -2169.0583 -0.14020327 -0.17187752 -0.19904515 -0.049687138 -2169.0583 0 711200 -2169.0583 -2169.0583 0.10712258 0.092582868 0.19336174 0.035423135 -2169.0583 0 711300 -2169.0583 -2169.0583 -0.083565007 -0.10065122 -0.010450763 -0.13959303 -2169.0583 0 711400 -2169.0583 -2169.0583 -0.00036510733 -0.0053056716 0.0060676171 -0.0018572675 -2169.0583 0 711500 -2169.0583 -2169.0583 -1.339437e-06 -1.4410578e-06 -1.6187171e-06 -9.5853613e-07 -2169.0583 0 711600 -2169.0583 -2169.0583 1.1127948e-07 3.0716922e-07 1.0350949e-07 -7.684027e-08 -2169.0583 0 Loop time of 2.02291 on 1 procs for 883 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 = -2169.05430046 -2169.05831367 -2169.05831367 Force two-norm initial, final = 4.57097 1.26398e-09 Force max component initial, final = 3.32407 1.15096e-09 Final line search alpha, max atom move = 1 1.15096e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3021 | 1.3021 | 1.3021 | 0.0 | 64.37 Neigh | 0.44539 | 0.44539 | 0.44539 | 0.0 | 22.02 Comm | 0.095459 | 0.095459 | 0.095459 | 0.0 | 4.72 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.05 Other | | 0.1787 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 292 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711600 -2168.2208 -2168.2208 1114.4503 496.50347 -304.29351 3151.1411 -2168.2208 0 711700 -2168.2656 -2168.2656 -1.482034 68.189297 -53.91954 -18.715859 -2168.2656 0 711800 -2168.2664 -2168.2664 0.19993283 5.9201395 0.44652183 -5.7668629 -2168.2664 0 711900 -2168.2664 -2168.2664 0.86926893 0.0011210087 1.929073 0.67761281 -2168.2664 0 712000 -2168.2664 -2168.2664 0.12964454 0.40730557 -0.095823246 0.0774513 -2168.2664 0 712100 -2168.2664 -2168.2664 0.0017726057 0.13671043 0.13860154 -0.26999415 -2168.2664 0 712200 -2168.2664 -2168.2664 0.1018356 0.213354 0.076933953 0.015218857 -2168.2664 0 712300 -2168.2664 -2168.2664 -0.0074108185 0.15091775 -0.16237823 -0.010771975 -2168.2664 0 712400 -2168.2664 -2168.2664 -0.040447872 -0.044795467 -0.041373267 -0.035174883 -2168.2664 0 712450 -2168.2664 -2168.2664 0.0063076289 0.015747669 -0.041689701 0.044864918 -2168.2664 0 Loop time of 1.91558 on 1 procs for 850 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 = -2168.22078962 -2168.26639971 -2168.26639971 Force two-norm initial, final = 12.2358 0.000272386 Force max component initial, final = 11.8082 0.000168111 Final line search alpha, max atom move = 1 0.000168111 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 68.98 Neigh | 0.31822 | 0.31822 | 0.31822 | 0.0 | 16.61 Comm | 0.085662 | 0.085662 | 0.085662 | 0.0 | 4.47 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.1892 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 278 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712450 -2166.9583 -2166.9583 1724.6715 286.53991 -102.80304 4990.2777 -2166.9583 0 712500 -2167.0591 -2167.0591 651.34363 370.76678 515.61377 1067.6503 -2167.0591 0 712600 -2167.0676 -2167.0676 -8.1165638 -13.640321 -3.0678697 -7.6415007 -2167.0676 0 712700 -2167.0677 -2167.0677 -0.87906551 -2.1247181 -0.67246719 0.15998873 -2167.0677 0 712800 -2167.0677 -2167.0677 -5.8351587 -15.050546 -12.47395 10.019019 -2167.0677 0 712900 -2167.0677 -2167.0677 0.3673122 0.36832976 -0.084021104 0.81762795 -2167.0677 0 713000 -2167.0677 -2167.0677 0.35157268 0.30943853 1.7114245 -0.96614505 -2167.0677 0 713080 -2167.0677 -2167.0677 0.0044377388 0.004803702 0.0068362453 0.0016732692 -2167.0677 0 Loop time of 1.82841 on 1 procs for 630 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 = -2166.95834318 -2167.06774891 -2167.06774891 Force two-norm initial, final = 19.1038 0.000145366 Force max component initial, final = 18.7046 2.77864e-05 Final line search alpha, max atom move = 1 2.77864e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 56.08 Neigh | 0.61008 | 0.61008 | 0.61008 | 0.0 | 33.37 Comm | 0.065785 | 0.065785 | 0.065785 | 0.0 | 3.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.04 Other | | 0.1263 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 478 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713080 -2165.503 -2165.503 2062.9798 31.381917 64.045519 6093.5119 -2165.503 0 713100 -2165.6365 -2165.6365 356.43866 516.58166 329.50266 223.23167 -2165.6365 0 713200 -2165.6582 -2165.6582 85.774806 239.64757 25.564059 -7.8872138 -2165.6582 0 713300 -2165.6595 -2165.6595 2.5684527 4.139455 -0.27997141 3.8458746 -2165.6595 0 713400 -2165.6595 -2165.6595 -8.5059167 -11.793463 -0.96128281 -12.763005 -2165.6595 0 713500 -2165.6595 -2165.6595 2.4063233 4.0240841 1.875728 1.3191579 -2165.6595 0 713600 -2165.6595 -2165.6595 0.35594027 1.0473162 -0.22842739 0.24893206 -2165.6595 0 713700 -2165.6595 -2165.6595 0.33062143 0.48282099 0.57199977 -0.062956466 -2165.6595 0 713800 -2165.6595 -2165.6595 -0.00053719228 -0.0018104453 0.0027421503 -0.0025432818 -2165.6595 0 713900 -2165.6595 -2165.6595 -0.017282101 -0.10432725 -0.029054059 0.081535006 -2165.6595 0 714000 -2165.6595 -2165.6595 0.011983834 -0.0039168877 0.054289638 -0.014421247 -2165.6595 0 714100 -2165.6595 -2165.6595 0.0076087323 0.0048426036 0.014129125 0.0038544684 -2165.6595 0 714200 -2165.6595 -2165.6595 -2.7137051e-05 -8.9770538e-05 -8.16616e-05 9.0020984e-05 -2165.6595 0 714300 -2165.6595 -2165.6595 -1.5285395e-08 -1.2739213e-05 1.6679421e-05 -3.9860641e-06 -2165.6595 0 714394 -2165.6595 -2165.6595 8.6156601e-08 3.0331215e-07 -1.2792816e-07 8.3085809e-08 -2165.6595 0 Loop time of 3.28534 on 1 procs for 1314 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 = -2165.50297088 -2165.65951031 -2165.65951031 Force two-norm initial, final = 23.2884 1.29147e-09 Force max component initial, final = 22.8487 1.13801e-09 Final line search alpha, max atom move = 1 1.13801e-09 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3613 | 2.3613 | 2.3613 | 0.0 | 71.87 Neigh | 0.50841 | 0.50841 | 0.50841 | 0.0 | 15.48 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 4.17 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.017144 | 0.017144 | 0.017144 | 0.0 | 0.52 Other | | 0.2611 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 446 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714394 -2164.0388 -2164.0388 2187.1832 -107.44233 150.59683 6518.3952 -2164.0388 0 714400 -2164.1558 -2164.1558 -984.17576 -1930.6941 -1989.2455 967.41232 -2164.1558 0 714500 -2164.2101 -2164.2101 54.143855 66.890269 140.2776 -44.736301 -2164.2101 0 714600 -2164.2113 -2164.2113 -7.9382634 -12.819533 -26.638582 15.643324 -2164.2113 0 714700 -2164.2114 -2164.2114 -0.40137375 -0.57243769 0.1715923 -0.80327586 -2164.2114 0 714800 -2164.2114 -2164.2114 1.4555418 -0.96186528 2.4895991 2.8388915 -2164.2114 0 714900 -2164.2114 -2164.2114 -0.51550748 -0.20411948 -1.2563072 -0.086095714 -2164.2114 0 715000 -2164.2114 -2164.2114 0.0013076972 0.00099488678 0.0024033379 0.00052486682 -2164.2114 0 715100 -2164.2114 -2164.2114 0.00049134774 0.00049371391 0.00048011491 0.00050021441 -2164.2114 0 715200 -2164.2114 -2164.2114 2.7822826e-05 4.4084952e-05 2.0018712e-05 1.9364814e-05 -2164.2114 0 715300 -2164.2114 -2164.2114 2.5318281e-09 -5.4595802e-09 3.13121e-08 -1.8257036e-08 -2164.2114 0 715312 -2164.2114 -2164.2114 -7.3628771e-09 1.0315915e-08 -6.3090316e-09 -2.6095515e-08 -2164.2114 0 Loop time of 3.11304 on 1 procs for 918 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 = -2164.03884672 -2164.21137372 -2164.21137372 Force two-norm initial, final = 24.9145 1.81949e-10 Force max component initial, final = 24.4535 9.78901e-11 Final line search alpha, max atom move = 1 9.78901e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1102 | 2.1102 | 2.1102 | 0.0 | 67.79 Neigh | 0.63935 | 0.63935 | 0.63935 | 0.0 | 20.54 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 4.30 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.03 Other | | 0.2282 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 336 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715312 -2162.6731 -2162.6731 2086.2384 -258.23164 187.65778 6329.289 -2162.6731 0 715400 -2162.8313 -2162.8313 -252.68937 -351.37124 21.577758 -428.27463 -2162.8313 0 715500 -2162.8336 -2162.8336 4.7505803 22.281837 8.8788834 -16.90898 -2162.8336 0 715600 -2162.8337 -2162.8337 -2.4964707 -2.3595328 1.3382018 -6.4680812 -2162.8337 0 715700 -2162.8337 -2162.8337 -0.90621066 -0.55085064 0.28227539 -2.4500567 -2162.8337 0 715800 -2162.8338 -2162.8338 3.5665355 3.1800024 -0.8262834 8.3458875 -2162.8338 0 715900 -2162.8338 -2162.8338 -0.70885922 -0.60614378 -1.0453676 -0.4750663 -2162.8338 0 716000 -2162.8338 -2162.8338 -0.012319307 -0.069614402 0.018953412 0.013703069 -2162.8338 0 716100 -2162.8338 -2162.8338 0.0045152087 0.0025488157 0.0039204378 0.0070763724 -2162.8338 0 716200 -2162.8338 -2162.8338 0.0068617052 0.00070913514 -0.017355421 0.037231401 -2162.8338 0 716300 -2162.8338 -2162.8338 0.00012383227 0.00077470776 -0.00044605235 4.2841419e-05 -2162.8338 0 716400 -2162.8338 -2162.8338 -2.426223e-06 8.3385763e-07 3.6175024e-06 -1.1730029e-05 -2162.8338 0 716500 -2162.8338 -2162.8338 -4.2349353e-08 -5.1779501e-08 -4.4893157e-08 -3.0375401e-08 -2162.8338 0 716542 -2162.8338 -2162.8338 -5.317846e-08 2.5292936e-08 -5.5142249e-08 -1.2968607e-07 -2162.8338 0 Loop time of 4.22303 on 1 procs for 1230 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 = -2162.67305442 -2162.8337517 -2162.8337517 Force two-norm initial, final = 24.2142 5.84874e-10 Force max component initial, final = 23.7563 4.86742e-10 Final line search alpha, max atom move = 1 4.86742e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9607 | 2.9607 | 2.9607 | 0.0 | 70.11 Neigh | 0.75976 | 0.75976 | 0.75976 | 0.0 | 17.99 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 4.11 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.03 Other | | 0.3274 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 442 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716542 -2162.3772 -2162.3772 629.57407 147.76252 -184.23969 1925.1994 -2162.3772 0 716600 -2162.3923 -2162.3923 -125.49115 -114.21982 -74.398995 -187.85464 -2162.3923 0 716700 -2162.3933 -2162.3933 -6.3559645 0.90044764 -6.0836669 -13.884674 -2162.3933 0 716800 -2162.3933 -2162.3933 -0.60851148 -4.4336953 2.0076284 0.60053238 -2162.3933 0 716900 -2162.3933 -2162.3933 -0.1477301 -0.23279647 -0.25643629 0.046042445 -2162.3933 0 717000 -2162.3933 -2162.3933 -0.065723664 -0.33702713 0.14572649 -0.0058703574 -2162.3933 0 717100 -2162.3933 -2162.3933 -0.051403069 -0.53306754 0.10234343 0.2765149 -2162.3933 0 717200 -2162.3933 -2162.3933 0.0080372993 -0.011567652 0.0051901252 0.030489425 -2162.3933 0 717229 -2162.3933 -2162.3933 0.012324815 0.023350883 0.040207951 -0.026584388 -2162.3933 0 Loop time of 2.5177 on 1 procs for 687 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 = -2162.37722167 -2162.39331793 -2162.39331793 Force two-norm initial, final = 7.40994 0.000207416 Force max component initial, final = 7.22973 0.000151022 Final line search alpha, max atom move = 1 0.000151022 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 59.53 Neigh | 0.61146 | 0.61146 | 0.61146 | 0.0 | 24.29 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 4.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.2863 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 378 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717229 -2161.0076 -2161.0076 1962.7326 -273.33906 151.9651 6009.5716 -2161.0076 0 717300 -2161.1424 -2161.1424 -117.68637 -112.95481 -215.0735 -25.03081 -2161.1424 0 717400 -2161.1468 -2161.1468 -47.253644 -57.10729 -52.739733 -31.913909 -2161.1468 0 717500 -2161.1469 -2161.1469 -4.557572 -3.5163363 -3.8433005 -6.3130792 -2161.1469 0 717600 -2161.1469 -2161.1469 -0.35960641 -1.2012052 -0.63906637 0.76145232 -2161.1469 0 717700 -2161.1469 -2161.1469 -0.58170832 -0.81145752 -0.78444204 -0.1492254 -2161.1469 0 717800 -2161.1469 -2161.1469 -0.073786792 -2.7533513 -0.69246208 3.224453 -2161.1469 0 717900 -2161.1469 -2161.1469 -0.14763249 0.142189 -0.42536205 -0.15972441 -2161.1469 0 718000 -2161.1469 -2161.1469 -0.5846005 -0.96036955 -0.36886634 -0.42456563 -2161.1469 0 718100 -2161.1469 -2161.1469 0.0003541535 -0.073530874 0.047242323 0.027351011 -2161.1469 0 718200 -2161.1469 -2161.1469 -0.082830053 -0.060825555 -0.15383205 -0.033832555 -2161.1469 0 718300 -2161.1469 -2161.1469 0.0017504197 -0.014863759 0.013661063 0.006453955 -2161.1469 0 718400 -2161.1469 -2161.1469 0.0003290195 3.7275433e-05 0.00092833168 2.1451371e-05 -2161.1469 0 718466 -2161.1469 -2161.1469 6.9675441e-06 -2.5500537e-05 -5.2161657e-05 9.8564827e-05 -2161.1469 0 Loop time of 4.40009 on 1 procs for 1237 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 = -2161.00757095 -2161.14690521 -2161.14690521 Force two-norm initial, final = 22.9804 1.35927e-06 Force max component initial, final = 22.5716 3.70196e-07 Final line search alpha, max atom move = 1 3.70196e-07 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.92 | 2.92 | 2.92 | 0.0 | 66.36 Neigh | 0.78869 | 0.78869 | 0.78869 | 0.0 | 17.92 Comm | 0.1755 | 0.1755 | 0.1755 | 0.0 | 3.99 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.017655 | 0.017655 | 0.017655 | 0.0 | 0.40 Other | | 0.4979 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 424 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718466 -2159.9695 -2159.9695 1650.862 -332.69744 146.96128 5138.3222 -2159.9695 0 718500 -2160.065 -2160.065 14.688721 128.79861 -66.232473 -18.499976 -2160.065 0 718600 -2160.0744 -2160.0744 -3.0760316 1.6526653 -2.8879989 -7.9927612 -2160.0744 0 718700 -2160.0746 -2160.0746 4.9101605 -5.1087941 1.3236914 18.515584 -2160.0746 0 718800 -2160.0746 -2160.0746 4.7399906 6.174725 6.6825271 1.3627198 -2160.0746 0 718900 -2160.0746 -2160.0746 -0.1879062 0.0059265433 -0.12066812 -0.44897704 -2160.0746 0 719000 -2160.0746 -2160.0746 0.015299124 0.014518643 0.022237042 0.0091416888 -2160.0746 0 719100 -2160.0746 -2160.0746 0.05939772 0.11717259 0.014595018 0.046425554 -2160.0746 0 719200 -2160.0746 -2160.0746 0.015547786 -0.015083791 0.060924934 0.00080221544 -2160.0746 0 719300 -2160.0746 -2160.0746 -0.005865112 -0.0090100284 0.023457409 -0.032042717 -2160.0746 0 719400 -2160.0746 -2160.0746 0.00064267228 0.00077897551 0.00044618508 0.00070285623 -2160.0746 0 719459 -2160.0746 -2160.0746 0.0034301223 0.00022095835 0.0039719937 0.0060974149 -2160.0746 0 Loop time of 3.71079 on 1 procs for 993 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 = -2159.96946598 -2160.07456992 -2160.07456992 Force two-norm initial, final = 19.6838 2.74075e-05 Force max component initial, final = 19.309 2.29128e-05 Final line search alpha, max atom move = 1 2.29128e-05 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5296 | 2.5296 | 2.5296 | 0.0 | 68.17 Neigh | 0.66189 | 0.66189 | 0.66189 | 0.0 | 17.84 Comm | 0.23669 | 0.23669 | 0.23669 | 0.0 | 6.38 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.03 Other | | 0.2811 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 362 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719459 -2159.1046 -2159.1046 1362.9522 -338.49177 109.78289 4317.5654 -2159.1046 0 719500 -2159.1759 -2159.1759 -209.44546 -444.83253 -346.54233 163.03846 -2159.1759 0 719600 -2159.1792 -2159.1792 31.638661 14.889617 72.648234 7.3781315 -2159.1792 0 719700 -2159.1795 -2159.1795 -2.1186865 0.51226932 -2.033526 -4.8348029 -2159.1795 0 719800 -2159.1795 -2159.1795 2.1362894 1.0807279 2.8193519 2.5087884 -2159.1795 0 719900 -2159.1795 -2159.1795 0.49853347 0.67917654 0.28641153 0.53001235 -2159.1795 0 720000 -2159.1795 -2159.1795 -0.3576489 -1.2014937 -0.50125656 0.62980358 -2159.1795 0 720100 -2159.1795 -2159.1795 -0.36017363 -0.50677309 -0.34062723 -0.23312056 -2159.1795 0 720172 -2159.1795 -2159.1795 -0.084433931 -0.043323156 -0.081953657 -0.12802498 -2159.1795 0 Loop time of 2.70161 on 1 procs for 713 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 = -2159.10461526 -2159.17949192 -2159.17949192 Force two-norm initial, final = 16.5557 0.000730986 Force max component initial, final = 16.2318 0.000481306 Final line search alpha, max atom move = 1 0.000481306 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 59.26 Neigh | 0.72608 | 0.72608 | 0.72608 | 0.0 | 26.88 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 4.66 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.03 Other | | 0.2477 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 445 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720172 -2158.4098 -2158.4098 1086.7179 -312.42998 98.268292 3474.3153 -2158.4098 0 720200 -2158.4545 -2158.4545 -130.65456 -932.427 35.468507 504.99482 -2158.4545 0 720300 -2158.4589 -2158.4589 0.75855293 -13.496073 -16.774183 32.545914 -2158.4589 0 720400 -2158.4591 -2158.4591 -2.2536559 -1.6779616 -1.7425241 -3.340482 -2158.4591 0 720500 -2158.4591 -2158.4591 3.3685621 7.4001131 1.3831972 1.3223759 -2158.4591 0 720600 -2158.4591 -2158.4591 -0.093546703 -0.39118368 -0.89552042 1.006064 -2158.4591 0 720700 -2158.4591 -2158.4591 0.039170915 0.16408925 0.041970933 -0.088547442 -2158.4591 0 720800 -2158.4591 -2158.4591 0.00810136 0.014274206 -0.0023805962 0.01241047 -2158.4591 0 720900 -2158.4591 -2158.4591 -0.020872246 -0.007138205 -0.027879509 -0.027599025 -2158.4591 0 721000 -2158.4591 -2158.4591 -0.00018615763 3.996629e-06 -0.0018213923 0.0012589227 -2158.4591 0 721100 -2158.4591 -2158.4591 -2.9728943e-07 -4.1810445e-08 -4.4029875e-08 -8.0602798e-07 -2158.4591 0 721200 -2158.4591 -2158.4591 -2.3344795e-07 -2.4086569e-07 -1.2281455e-07 -3.3666362e-07 -2158.4591 0 721238 -2158.4591 -2158.4591 7.3887216e-09 1.4571343e-08 4.9486019e-09 2.6462199e-09 -2158.4591 0 Loop time of 3.87559 on 1 procs for 1066 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.40978719 -2158.45911753 -2158.45911753 Force two-norm initial, final = 13.3385 6.80639e-11 Force max component initial, final = 13.0666 5.48203e-11 Final line search alpha, max atom move = 1 5.48203e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7272 | 2.7272 | 2.7272 | 0.0 | 70.37 Neigh | 0.61089 | 0.61089 | 0.61089 | 0.0 | 15.76 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 2.93 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.04 Other | | 0.4223 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 342 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721238 -2157.8784 -2157.8784 838.16057 -244.75567 87.258919 2671.9785 -2157.8784 0 721300 -2157.9066 -2157.9066 58.362349 93.582013 126.29308 -44.788042 -2157.9066 0 721400 -2157.9078 -2157.9078 -1.4358297 -1.3994452 -1.5834874 -1.3245564 -2157.9078 0 721500 -2157.9078 -2157.9078 0.40944541 -0.2158262 0.66906167 0.77510076 -2157.9078 0 721600 -2157.9078 -2157.9078 0.47428731 0.27368894 0.16848739 0.98068561 -2157.9078 0 721700 -2157.9078 -2157.9078 -0.49895817 -0.18883181 -1.5355925 0.22754981 -2157.9078 0 721800 -2157.9078 -2157.9078 -0.20241404 -0.12416771 -0.062788902 -0.42028551 -2157.9078 0 721900 -2157.9078 -2157.9078 0.011124038 -0.077903438 -0.016911156 0.12818671 -2157.9078 0 722000 -2157.9078 -2157.9078 -0.001166877 -0.0026653609 -0.0023429807 0.0015077105 -2157.9078 0 722100 -2157.9078 -2157.9078 -3.7294812e-05 7.3996084e-05 -0.00021858379 3.2703275e-05 -2157.9078 0 722200 -2157.9078 -2157.9078 1.2718982e-07 -4.5396929e-06 -1.4873062e-06 6.4085686e-06 -2157.9078 0 722257 -2157.9078 -2157.9078 2.539467e-08 -4.0245817e-06 -1.5109075e-05 1.920984e-05 -2157.9078 0 Loop time of 4.13272 on 1 procs for 1019 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 = -2157.87840064 -2157.90779773 -2157.90779773 Force two-norm initial, final = 10.2606 9.34419e-08 Force max component initial, final = 10.0522 7.22691e-08 Final line search alpha, max atom move = 1 7.22691e-08 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9439 | 2.9439 | 2.9439 | 0.0 | 71.23 Neigh | 0.75502 | 0.75502 | 0.75502 | 0.0 | 18.27 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 3.05 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.013587 | 0.013587 | 0.013587 | 0.0 | 0.33 Other | | 0.294 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 332 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722257 -2157.5051 -2157.5051 581.06712 -189.76351 55.330905 1877.634 -2157.5051 0 722300 -2157.5188 -2157.5188 -44.196587 -26.278948 -60.712632 -45.59818 -2157.5188 0 722400 -2157.5198 -2157.5198 -27.887397 -23.889079 -48.044047 -11.729066 -2157.5198 0 722500 -2157.5198 -2157.5198 0.99462268 0.53160965 1.9734084 0.47885004 -2157.5198 0 722600 -2157.5198 -2157.5198 0.39563951 0.23562239 0.78984133 0.16145482 -2157.5198 0 722700 -2157.5198 -2157.5198 -1.1435988 -0.40671415 -0.034551691 -2.9895306 -2157.5198 0 722800 -2157.5198 -2157.5198 0.02508867 -0.018072672 0.0061948046 0.087143879 -2157.5198 0 722900 -2157.5198 -2157.5198 -0.03848516 -0.092394539 0.0056881309 -0.028749071 -2157.5198 0 722948 -2157.5198 -2157.5198 -0.040357276 -0.057602614 -0.016892634 -0.04657658 -2157.5198 0 Loop time of 2.95506 on 1 procs for 691 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 = -2157.50513928 -2157.51983867 -2157.51983867 Force two-norm initial, final = 7.21591 0.000293971 Force max component initial, final = 7.06553 0.0002168 Final line search alpha, max atom move = 1 0.0002168 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 60.78 Neigh | 0.71532 | 0.71532 | 0.71532 | 0.0 | 24.21 Comm | 0.1816 | 0.1816 | 0.1816 | 0.0 | 6.15 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.03 Other | | 0.261 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 310 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722948 -2157.2845 -2157.2845 339.19296 -114.03037 27.253106 1104.3561 -2157.2845 0 723000 -2157.2894 -2157.2894 1.4771847 -11.722533 14.106959 2.0471281 -2157.2894 0 723100 -2157.2897 -2157.2897 15.642381 53.373096 15.895797 -22.341751 -2157.2897 0 723200 -2157.2897 -2157.2897 3.3468878 0.94400057 3.7044377 5.3922251 -2157.2897 0 723300 -2157.2897 -2157.2897 2.4746105 0.84354528 3.8937069 2.6865793 -2157.2897 0 723400 -2157.2897 -2157.2897 0.10865126 0.26228248 0.10717335 -0.043502064 -2157.2897 0 723486 -2157.2897 -2157.2897 -0.013261178 0.067984339 -0.16136835 0.053600473 -2157.2897 0 Loop time of 2.66526 on 1 procs for 538 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 = -2157.28451473 -2157.28968006 -2157.28968006 Force two-norm initial, final = 4.24469 0.000828433 Force max component initial, final = 4.15641 0.000607392 Final line search alpha, max atom move = 1 0.000607392 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6522 | 1.6522 | 1.6522 | 0.0 | 61.99 Neigh | 0.76144 | 0.76144 | 0.76144 | 0.0 | 28.57 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 4.61 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.03 Other | | 0.1278 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 374 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723486 -2157.2153 -2157.2153 124.00659 -6.8368823 16.654969 362.20168 -2157.2153 0 723500 -2157.2157 -2157.2157 6.6585393 6.933469 6.2291414 6.8130073 -2157.2157 0 723600 -2157.2158 -2157.2158 -1.677582 -1.2431493 0.44445683 -4.2340536 -2157.2158 0 723700 -2157.2158 -2157.2158 -0.096873677 -0.3224702 0.011076769 0.020772398 -2157.2158 0 723800 -2157.2158 -2157.2158 0.062364661 0.018720676 0.1266796 0.041693703 -2157.2158 0 723900 -2157.2158 -2157.2158 -0.0039427011 0.0062031061 -0.012117883 -0.0059133267 -2157.2158 0 724000 -2157.2158 -2157.2158 -0.0064457688 -0.059529457 0.041380065 -0.0011879147 -2157.2158 0 724100 -2157.2158 -2157.2158 -0.0019207243 -0.011490486 0.024347246 -0.018618932 -2157.2158 0 724160 -2157.2158 -2157.2158 -0.0064533183 -0.010444691 -0.0021824881 -0.0067327753 -2157.2158 0 Loop time of 2.54974 on 1 procs for 674 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 = -2157.21525969 -2157.21581577 -2157.21581577 Force two-norm initial, final = 1.38581 5.88774e-05 Force max component initial, final = 1.36334 3.93157e-05 Final line search alpha, max atom move = 1 3.93157e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 72.29 Neigh | 0.37632 | 0.37632 | 0.37632 | 0.0 | 14.76 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 4.69 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.2095 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 154 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724160 -2157.2959 -2157.2959 -102.58592 44.973536 9.5314304 -362.26274 -2157.2959 0 724200 -2157.2964 -2157.2964 3.8991766 6.9219342 20.714061 -15.938466 -2157.2964 0 724300 -2157.2965 -2157.2965 2.1820508 -4.7391834 22.228158 -10.942822 -2157.2965 0 724400 -2157.2965 -2157.2965 -0.061825474 0.48490568 -0.20042874 -0.46995336 -2157.2965 0 724500 -2157.2965 -2157.2965 0.17601686 0.10286819 0.38381591 0.041366472 -2157.2965 0 724576 -2157.2965 -2157.2965 -0.10723249 -0.22308068 -0.12314544 0.024528638 -2157.2965 0 Loop time of 1.73605 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 = energy tolerance Energy initial, next-to-last, final = -2157.29588495 -2157.29647736 -2157.29647736 Force two-norm initial, final = 1.39666 0.00103369 Force max component initial, final = 1.36362 0.000839686 Final line search alpha, max atom move = 1 0.000839686 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 70.66 Neigh | 0.28037 | 0.28037 | 0.28037 | 0.0 | 16.15 Comm | 0.061804 | 0.061804 | 0.061804 | 0.0 | 3.56 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.03 Other | | 0.1664 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 156 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724576 -2157.5268 -2157.5268 -323.84376 121.11175 -16.207949 -1076.4351 -2157.5268 0 724600 -2157.5313 -2157.5313 -16.486063 -8.0049868 -21.675025 -19.778177 -2157.5313 0 724700 -2157.532 -2157.532 -4.8133955 -2.7360995 4.0412549 -15.745342 -2157.532 0 724800 -2157.532 -2157.532 0.30007513 0.13899096 0.18771521 0.57351922 -2157.532 0 724900 -2157.532 -2157.532 0.90281302 0.73019056 1.3220564 0.6561921 -2157.532 0 725000 -2157.532 -2157.532 -0.090558874 -0.038895803 0.34007611 -0.57285693 -2157.532 0 725100 -2157.532 -2157.532 -0.039878024 0.10171957 -0.18548655 -0.035867094 -2157.532 0 725160 -2157.532 -2157.532 -0.061925343 -0.072357492 -0.1383739 0.024955361 -2157.532 0 Loop time of 2.4543 on 1 procs for 584 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.52678293 -2157.5319897 -2157.5319897 Force two-norm initial, final = 4.14118 0.000636639 Force max component initial, final = 4.05176 0.000520797 Final line search alpha, max atom move = 1 0.000520797 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 66.46 Neigh | 0.51556 | 0.51556 | 0.51556 | 0.0 | 21.01 Comm | 0.083241 | 0.083241 | 0.083241 | 0.0 | 3.39 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.03 Other | | 0.2235 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 250 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725160 -2157.9115 -2157.9115 -541.90858 187.10279 -42.34861 -1770.4799 -2157.9115 0 725200 -2157.9247 -2157.9247 -8.9159971 44.650387 -22.576505 -48.821873 -2157.9247 0 725300 -2157.9259 -2157.9259 -0.18937861 -1.9292888 1.8905423 -0.52938934 -2157.9259 0 725400 -2157.9259 -2157.9259 0.04566982 -1.0452708 -0.16555661 1.3478369 -2157.9259 0 725500 -2157.9259 -2157.9259 -0.41851412 -0.53799391 -0.30169534 -0.41585311 -2157.9259 0 725600 -2157.9259 -2157.9259 -0.086720905 -0.5572195 0.051819355 0.24523743 -2157.9259 0 725700 -2157.9259 -2157.9259 -0.21447656 0.21522844 -0.45440874 -0.40424938 -2157.9259 0 725743 -2157.9259 -2157.9259 0.03765368 0.019339101 -0.050898164 0.1445201 -2157.9259 0 Loop time of 2.58072 on 1 procs for 583 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 = -2157.91153178 -2157.92587229 -2157.92587229 Force two-norm initial, final = 6.80708 0.000682129 Force max component initial, final = 6.66348 0.000543925 Final line search alpha, max atom move = 1 0.000543925 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 60.78 Neigh | 0.6803 | 0.6803 | 0.6803 | 0.0 | 26.36 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 3.67 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.03 Other | | 0.2361 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 282 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725743 -2158.4543 -2158.4543 -780.79273 198.90961 -82.943631 -2458.3442 -2158.4543 0 725800 -2158.4811 -2158.4811 -0.10654439 10.710968 3.4931038 -14.523705 -2158.4811 0 725900 -2158.4825 -2158.4825 14.136948 25.059643 -29.312068 46.663268 -2158.4825 0 726000 -2158.4825 -2158.4825 -11.476019 -22.982961 -0.35571467 -11.089383 -2158.4825 0 726100 -2158.4825 -2158.4825 -0.073144906 -0.1034714 0.14769253 -0.26365585 -2158.4825 0 726200 -2158.4825 -2158.4825 0.039829195 0.20408349 0.96817625 -1.0527722 -2158.4825 0 726300 -2158.4825 -2158.4825 0.35629149 0.685913 0.60953497 -0.2265735 -2158.4825 0 726400 -2158.4825 -2158.4825 0.21191273 0.1624224 -0.075446991 0.5487628 -2158.4825 0 726500 -2158.4825 -2158.4825 0.0024937056 0.0032580133 0.0017604804 0.002462623 -2158.4825 0 726553 -2158.4825 -2158.4825 7.521994e-06 -0.00023554617 0.00014268746 0.0001154247 -2158.4825 0 Loop time of 3.1547 on 1 procs for 810 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 = -2158.45434179 -2158.4824899 -2158.4824899 Force two-norm initial, final = 9.43227 2.30678e-06 Force max component initial, final = 9.25075 8.86122e-07 Final line search alpha, max atom move = 1 8.86122e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9659 | 1.9659 | 1.9659 | 0.0 | 62.32 Neigh | 0.73086 | 0.73086 | 0.73086 | 0.0 | 23.17 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 5.33 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.03 Other | | 0.2884 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 320 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726553 -2159.1614 -2159.1614 -985.49459 251.55344 -88.903016 -3119.1342 -2159.1614 0 726600 -2159.2046 -2159.2046 -369.42722 -388.94557 -141.37322 -577.96286 -2159.2046 0 726700 -2159.2076 -2159.2076 -5.5639376 -29.357549 21.982556 -9.3168196 -2159.2076 0 726800 -2159.2076 -2159.2076 -0.29206923 4.551491 1.8329534 -7.260652 -2159.2076 0 726900 -2159.2076 -2159.2076 8.1454478 3.9239378 14.446341 6.0660651 -2159.2076 0 727000 -2159.2076 -2159.2076 -0.24602545 -0.11314307 -0.13111499 -0.49381829 -2159.2076 0 727100 -2159.2076 -2159.2076 -0.27998472 -0.076091974 -0.55370816 -0.21015402 -2159.2076 0 727200 -2159.2076 -2159.2076 0.078850231 -0.016308935 0.044193625 0.208666 -2159.2076 0 727300 -2159.2076 -2159.2076 -0.0033133527 -0.0033406342 -0.0025208015 -0.0040786224 -2159.2076 0 727400 -2159.2076 -2159.2076 -9.4469675e-05 0.00077144511 -0.0016256829 0.00057082874 -2159.2076 0 727494 -2159.2076 -2159.2076 6.68602e-07 -8.0713484e-06 5.5246837e-06 4.5524706e-06 -2159.2076 0 Loop time of 2.87629 on 1 procs for 941 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 = -2159.16135318 -2159.2076269 -2159.2076269 Force two-norm initial, final = 11.9648 2.03101e-07 Force max component initial, final = 11.7344 5.38852e-08 Final line search alpha, max atom move = 1 5.38852e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.101 | 2.101 | 2.101 | 0.0 | 73.05 Neigh | 0.35002 | 0.35002 | 0.35002 | 0.0 | 12.17 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 4.12 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.04 Other | | 0.3054 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 330 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727494 -2160.0383 -2160.0383 -1205.71 265.79499 -118.91476 -3764.0103 -2160.0383 0 727500 -2160.0836 -2160.0836 247.56764 491.88303 448.40021 -197.58032 -2160.0836 0 727600 -2160.1058 -2160.1058 -18.745878 -29.607106 22.038977 -48.669505 -2160.1058 0 727700 -2160.107 -2160.107 0.675316 12.529901 -4.4787022 -6.0252511 -2160.107 0 727800 -2160.1071 -2160.1071 0.26203745 -0.47120361 -0.42778861 1.6851046 -2160.1071 0 727900 -2160.1071 -2160.1071 0.024541955 0.083138566 0.99777701 -1.0072897 -2160.1071 0 727975 -2160.1071 -2160.1071 -0.036759619 -0.15301858 -0.032739847 0.075479571 -2160.1071 0 Loop time of 1.58164 on 1 procs for 481 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 = -2160.03828755 -2160.10707276 -2160.10707276 Force two-norm initial, final = 14.4277 0.000686854 Force max component initial, final = 14.156 0.000575238 Final line search alpha, max atom move = 1 0.000575238 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75814 | 0.75814 | 0.75814 | 0.0 | 47.93 Neigh | 0.64166 | 0.64166 | 0.64166 | 0.0 | 40.57 Comm | 0.073929 | 0.073929 | 0.073929 | 0.0 | 4.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.04 Other | | 0.1072 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 402 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727975 -2161.0894 -2161.0894 -1400.521 266.67607 -124.09981 -4344.1391 -2161.0894 0 728000 -2161.1721 -2161.1721 639.29928 341.74465 529.11404 1047.0391 -2161.1721 0 728100 -2161.1833 -2161.1833 -13.796796 -4.2696575 -4.1402635 -32.980467 -2161.1833 0 728200 -2161.1837 -2161.1837 2.3242156 -5.0260366 -4.4633412 16.462025 -2161.1837 0 728300 -2161.1837 -2161.1837 5.1244391 4.3869343 7.0490573 3.9373257 -2161.1837 0 728400 -2161.1837 -2161.1837 -5.5024129 -7.4344264 -5.0458753 -4.0269372 -2161.1837 0 728500 -2161.1837 -2161.1837 -0.049266249 0.010402411 -0.018908011 -0.13929315 -2161.1837 0 728600 -2161.1837 -2161.1837 -0.11791324 -0.16967738 -0.20268442 0.018622093 -2161.1837 0 728700 -2161.1837 -2161.1837 -0.011350201 -0.47941656 -0.1959707 0.64133666 -2161.1837 0 728800 -2161.1837 -2161.1837 -0.00022752799 -0.00072615275 -0.00046277205 0.00050634082 -2161.1837 0 728814 -2161.1837 -2161.1837 -0.0018026149 -0.00038482663 -0.0068813319 0.0018583137 -2161.1837 0 Loop time of 2.96348 on 1 procs for 839 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 = -2161.08944665 -2161.1837236 -2161.1837236 Force two-norm initial, final = 16.6411 2.70378e-05 Force max component initial, final = 16.3315 2.58598e-05 Final line search alpha, max atom move = 1 2.58598e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.896 | 1.896 | 1.896 | 0.0 | 63.98 Neigh | 0.67393 | 0.67393 | 0.67393 | 0.0 | 22.74 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 3.67 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.017089 | 0.017089 | 0.017089 | 0.0 | 0.58 Other | | 0.2675 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 374 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728814 -2162.3113 -2162.3113 -1602.3194 236.29256 -135.90956 -4907.3412 -2162.3113 0 728900 -2162.4311 -2162.4311 1.9975669 -31.504783 -76.146285 113.64377 -2162.4311 0 729000 -2162.4337 -2162.4337 -2.1124911 -12.043266 0.43264514 5.2731475 -2162.4337 0 729100 -2162.4337 -2162.4337 -2.6600702 -5.1042392 -1.0906748 -1.7852966 -2162.4337 0 729200 -2162.4337 -2162.4337 0.016452312 0.031723361 -0.014411648 0.032045223 -2162.4337 0 729300 -2162.4337 -2162.4337 -0.41431932 -2.0057373 -0.67733337 1.4401127 -2162.4337 0 729400 -2162.4337 -2162.4337 -0.23322656 -0.092696459 -0.17155534 -0.43542789 -2162.4337 0 729500 -2162.4337 -2162.4337 -0.0061572198 -0.033109935 0.034862956 -0.020224681 -2162.4337 0 729600 -2162.4337 -2162.4337 0.00026864032 0.00057156271 -0.00067023129 0.00090458954 -2162.4337 0 729700 -2162.4337 -2162.4337 1.0898248e-07 4.220426e-07 1.6820887e-06 -1.7771839e-06 -2162.4337 0 729800 -2162.4337 -2162.4337 -2.2482981e-08 1.3673033e-08 -2.5135564e-08 -5.5986414e-08 -2162.4337 0 729803 -2162.4337 -2162.4337 -3.5918704e-09 -3.5583667e-09 2.3469019e-09 -9.5641462e-09 -2162.4337 0 Loop time of 3.42361 on 1 procs for 989 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 = -2162.31131222 -2162.43374842 -2162.43374842 Force two-norm initial, final = 18.7794 8.6769e-11 Force max component initial, final = 18.4407 3.59408e-11 Final line search alpha, max atom move = 1 3.59408e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3108 | 2.3108 | 2.3108 | 0.0 | 67.49 Neigh | 0.61838 | 0.61838 | 0.61838 | 0.0 | 18.06 Comm | 0.24159 | 0.24159 | 0.24159 | 0.0 | 7.06 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.03 Other | | 0.2515 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 356 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729803 -2163.6881 -2163.6881 -1744.6557 174.85316 -106.69742 -5302.1229 -2163.6881 0 729900 -2163.8312 -2163.8312 338.35105 275.65384 313.30216 426.09716 -2163.8312 0 730000 -2163.8342 -2163.8342 -9.770548 -14.663402 -8.5451274 -6.1031149 -2163.8342 0 730100 -2163.8343 -2163.8343 -10.136798 -12.401586 -8.3774754 -9.6313314 -2163.8343 0 730200 -2163.8343 -2163.8343 -2.1697143 -3.7875256 -1.4455666 -1.2760508 -2163.8343 0 730300 -2163.8343 -2163.8343 3.3049206 13.274299 0.075494948 -3.435032 -2163.8343 0 730400 -2163.8343 -2163.8343 -0.083975939 -0.095543643 0.10824002 -0.26462419 -2163.8343 0 730500 -2163.8343 -2163.8343 0.001421721 0.032681966 -0.018942419 -0.0094743841 -2163.8343 0 730576 -2163.8343 -2163.8343 0.0060147184 -0.0042230002 -0.036668191 0.058935346 -2163.8343 0 Loop time of 2.67734 on 1 procs for 773 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 = -2163.68810276 -2163.8342739 -2163.8342739 Force two-norm initial, final = 20.2754 0.000261879 Force max component initial, final = 19.9142 0.000221363 Final line search alpha, max atom move = 1 0.000221363 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 58.84 Neigh | 0.71222 | 0.71222 | 0.71222 | 0.0 | 26.60 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 4.63 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.2648 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 398 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730576 -2165.1706 -2165.1706 -1831.3128 65.984789 -58.739593 -5501.1835 -2165.1706 0 730600 -2165.3121 -2165.3121 -1102.9073 -339.18745 -1471.7893 -1497.7453 -2165.3121 0 730700 -2165.3298 -2165.3298 -70.444059 228.75003 54.462021 -494.54423 -2165.3298 0 730800 -2165.3313 -2165.3313 9.2040696 -0.49850213 14.158295 13.952416 -2165.3313 0 730900 -2165.3313 -2165.3313 -0.92246794 2.3582919 -3.8772094 -1.2484863 -2165.3313 0 731000 -2165.3313 -2165.3313 -0.24573883 -0.50067951 0.053570789 -0.29010778 -2165.3313 0 731100 -2165.3313 -2165.3313 0.28892488 0.2316848 -0.020898954 0.6559888 -2165.3313 0 731200 -2165.3313 -2165.3313 -0.18957292 -0.73921707 0.20109334 -0.030595032 -2165.3313 0 731300 -2165.3313 -2165.3313 0.0030301195 -0.037127455 0.070703585 -0.024485771 -2165.3313 0 731400 -2165.3313 -2165.3313 -0.057953784 0.24823799 -0.10560982 -0.31648952 -2165.3313 0 731500 -2165.3313 -2165.3313 0.010727271 -0.013582349 0.009491249 0.036272912 -2165.3313 0 731600 -2165.3313 -2165.3313 0.0074017464 0.025699447 0.038807535 -0.042301743 -2165.3313 0 731700 -2165.3313 -2165.3313 -0.0087305301 -0.013986511 -0.0037053126 -0.0084997669 -2165.3313 0 731733 -2165.3313 -2165.3313 0.0025740771 6.1529891e-05 -0.00076575974 0.0084264611 -2165.3313 0 Loop time of 3.14445 on 1 procs for 1157 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.17062839 -2165.33132481 -2165.33132481 Force two-norm initial, final = 21.0234 4.33337e-05 Force max component initial, final = 20.6509 3.16341e-05 Final line search alpha, max atom move = 1 3.16341e-05 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2581 | 2.2581 | 2.2581 | 0.0 | 71.81 Neigh | 0.5038 | 0.5038 | 0.5038 | 0.0 | 16.02 Comm | 0.092685 | 0.092685 | 0.092685 | 0.0 | 2.95 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.04 Other | | 0.2884 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 370 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731733 -2166.672 -2166.672 -1833.8298 -92.178787 -21.019328 -5388.2912 -2166.672 0 731800 -2166.8171 -2166.8171 27.348356 61.797668 -169.37625 189.62365 -2166.8171 0 731900 -2166.8277 -2166.8277 -34.411598 -207.97124 75.895282 28.841168 -2166.8277 0 732000 -2166.8278 -2166.8278 4.0331659 11.202206 -1.049523 1.946815 -2166.8278 0 732100 -2166.8278 -2166.8278 0.30154595 1.3517912 -0.45831785 0.01116453 -2166.8278 0 732200 -2166.8279 -2166.8279 -1.2360194 -0.16058101 -3.7937779 0.24630068 -2166.8279 0 732300 -2166.8279 -2166.8279 -0.38821782 -0.38206228 0.087053934 -0.8696451 -2166.8279 0 732400 -2166.8279 -2166.8279 -0.19162333 -0.21894563 -0.11909138 -0.23683299 -2166.8279 0 732500 -2166.8279 -2166.8279 0.051473151 0.11223123 0.031165969 0.011022249 -2166.8279 0 732573 -2166.8279 -2166.8279 0.091519486 0.15592864 0.035572315 0.083057505 -2166.8279 0 Loop time of 1.95943 on 1 procs for 840 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 = -2166.67198288 -2166.82786401 -2166.82786401 Force two-norm initial, final = 20.5901 0.000734954 Force max component initial, final = 20.2163 0.000584654 Final line search alpha, max atom move = 1 0.000584654 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 62.17 Neigh | 0.52191 | 0.52191 | 0.52191 | 0.0 | 26.64 Comm | 0.071778 | 0.071778 | 0.071778 | 0.0 | 3.66 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1465 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 427 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732573 -2168.0459 -2168.0459 -1655.1914 -307.70639 132.9977 -4790.8656 -2168.0459 0 732600 -2168.1558 -2168.1558 -422.09706 -1105.7138 315.63548 -476.21284 -2168.1558 0 732700 -2168.1679 -2168.1679 -65.70363 -277.49901 307.28978 -226.90167 -2168.1679 0 732800 -2168.1686 -2168.1686 -27.157522 -15.052412 -58.718906 -7.7012468 -2168.1686 0 732900 -2168.1686 -2168.1686 4.439605 3.6051229 3.6054815 6.1082104 -2168.1686 0 733000 -2168.1686 -2168.1686 -0.5034601 -0.67918777 -2.5277308 1.6965383 -2168.1686 0 733100 -2168.1686 -2168.1686 -0.048204225 0.12252918 -0.22861698 -0.038524877 -2168.1686 0 733200 -2168.1686 -2168.1686 0.073374111 0.037569699 0.1167105 0.065842138 -2168.1686 0 733279 -2168.1686 -2168.1686 0.043542894 0.058851438 0.028785488 0.042991756 -2168.1686 0 Loop time of 1.94284 on 1 procs for 706 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 = -2168.045913 -2168.16862767 -2168.16862767 Force two-norm initial, final = 18.3444 0.000337379 Force max component initial, final = 17.9655 0.000220572 Final line search alpha, max atom move = 1 0.000220572 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 59.73 Neigh | 0.56751 | 0.56751 | 0.56751 | 0.0 | 29.21 Comm | 0.08008 | 0.08008 | 0.08008 | 0.0 | 4.12 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.04 Other | | 0.1338 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 372 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733279 -2169.0914 -2169.0914 -1232.4226 -523.2903 326.79618 -3500.7737 -2169.0914 0 733300 -2169.1482 -2169.1482 -13.390984 -204.99535 174.46553 -9.643127 -2169.1482 0 733400 -2169.1568 -2169.1568 104.06066 36.727746 65.774401 209.67984 -2169.1568 0 733500 -2169.1571 -2169.1571 -1.6333974 -1.0666192 -3.6892963 -0.14427672 -2169.1571 0 733600 -2169.1571 -2169.1571 -0.46418942 -2.3217832 1.034247 -0.105032 -2169.1571 0 733700 -2169.1571 -2169.1571 0.95187601 1.5519945 0.23311167 1.0705219 -2169.1571 0 733800 -2169.1571 -2169.1571 0.10443327 -0.65516828 0.73025828 0.23820981 -2169.1571 0 733900 -2169.1571 -2169.1571 0.018177457 0.018819561 0.034351108 0.0013617028 -2169.1571 0 734000 -2169.1571 -2169.1571 -0.016766563 -0.0078025706 -0.021827933 -0.020669186 -2169.1571 0 734100 -2169.1571 -2169.1571 -0.018823503 -0.026651412 -0.0097074126 -0.020111683 -2169.1571 0 734200 -2169.1571 -2169.1571 -0.0015809844 0.00091519331 -0.0049369703 -0.00072117618 -2169.1571 0 734300 -2169.1571 -2169.1571 -0.00086334269 -0.0003497064 -0.0014757053 -0.00076461634 -2169.1571 0 734400 -2169.1571 -2169.1571 -9.5026537e-08 9.33807e-07 3.3986618e-06 -4.6175484e-06 -2169.1571 0 734460 -2169.1571 -2169.1571 9.6455843e-07 8.7725085e-07 8.5661902e-07 1.1598054e-06 -2169.1571 0 Loop time of 3.10814 on 1 procs for 1181 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 = -2169.09135048 -2169.15711855 -2169.15711855 Force two-norm initial, final = 13.5767 6.33059e-09 Force max component initial, final = 13.122 4.34761e-09 Final line search alpha, max atom move = 1 4.34761e-09 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4255 | 2.4255 | 2.4255 | 0.0 | 78.04 Neigh | 0.36348 | 0.36348 | 0.36348 | 0.0 | 11.69 Comm | 0.090577 | 0.090577 | 0.090577 | 0.0 | 2.91 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.04 Other | | 0.227 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 312 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734460 -2169.6093 -2169.6093 -586.00408 -704.17215 588.71129 -1642.5514 -2169.6093 0 734500 -2169.6226 -2169.6226 -47.241105 -23.214714 -103.46018 -15.048417 -2169.6226 0 734600 -2169.6237 -2169.6237 -3.7518262 -6.9579299 -2.250588 -2.0469607 -2169.6237 0 734700 -2169.6237 -2169.6237 -0.87785753 -1.2414366 -0.83586655 -0.55626942 -2169.6237 0 734800 -2169.6237 -2169.6237 -0.17558265 -0.93252085 0.43497849 -0.029205582 -2169.6237 0 734900 -2169.6237 -2169.6237 -0.234866 -0.26051846 -0.36634831 -0.077731233 -2169.6237 0 735000 -2169.6237 -2169.6237 -0.028207172 -0.0065336914 -0.054890263 -0.023197561 -2169.6237 0 735065 -2169.6237 -2169.6237 -0.036558764 -0.06375573 -0.037374444 -0.0085461173 -2169.6237 0 Loop time of 2.2752 on 1 procs for 605 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.60925596 -2169.6237479 -2169.6237479 Force two-norm initial, final = 7.16091 0.000283137 Force max component initial, final = 6.15485 0.000238883 Final line search alpha, max atom move = 1 0.000238883 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.382 | 1.382 | 1.382 | 0.0 | 60.74 Neigh | 0.54831 | 0.54831 | 0.54831 | 0.0 | 24.10 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 5.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.2241 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 246 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735065 -2169.5199 -2169.5199 109.89148 -881.81321 791.29882 420.18883 -2169.5199 0 735100 -2169.5211 -2169.5211 -5.1718112 3.8691826 -1.693047 -17.691569 -2169.5211 0 735200 -2169.5212 -2169.5212 -2.3711205 -3.6461725 1.9147466 -5.3819355 -2169.5212 0 735300 -2169.5212 -2169.5212 -0.2940162 -0.31828377 -0.66380998 0.10004514 -2169.5212 0 735400 -2169.5212 -2169.5212 -0.14101997 0.35626309 -0.30322337 -0.47609964 -2169.5212 0 735500 -2169.5212 -2169.5212 -0.089842884 -0.30880845 -0.19938842 0.23866822 -2169.5212 0 735600 -2169.5212 -2169.5212 0.1694633 0.12645889 0.19951262 0.1824184 -2169.5212 0 735700 -2169.5212 -2169.5212 0.0470681 0.050103149 -0.16464583 0.25574698 -2169.5212 0 735790 -2169.5212 -2169.5212 -0.002122554 -0.02387748 -0.030052529 0.047562347 -2169.5212 0 Loop time of 1.49646 on 1 procs for 725 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 = -2169.5198815 -2169.52123045 -2169.52123045 Force two-norm initial, final = 4.72062 0.000313876 Force max component initial, final = 3.3038 0.000178193 Final line search alpha, max atom move = 1 0.000178193 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 68.87 Neigh | 0.2599 | 0.2599 | 0.2599 | 0.0 | 17.37 Comm | 0.060281 | 0.060281 | 0.060281 | 0.0 | 4.03 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.07 Other | | 0.1445 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 220 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735790 -2168.9235 -2168.9235 749.08551 -948.24136 951.41437 2244.0835 -2168.9235 0 735800 -2168.9418 -2168.9418 605.46397 50.504532 1315.3456 450.54174 -2168.9418 0 735900 -2168.9481 -2168.9481 -1.18727 8.8976318 1.1505074 -13.609949 -2168.9481 0 736000 -2168.9482 -2168.9482 1.398111 2.2191884 3.7158762 -1.7407315 -2168.9482 0 736100 -2168.9483 -2168.9483 -1.0900837 -1.7448165 -0.72069169 -0.80474296 -2168.9483 0 736200 -2168.9483 -2168.9483 -0.93448544 -1.5448596 -1.0331004 -0.22549636 -2168.9483 0 736300 -2168.9483 -2168.9483 -0.011798737 -0.014174566 -0.0098390481 -0.011382598 -2168.9483 0 736400 -2168.9483 -2168.9483 -0.0010312264 0.0013087921 -0.0010237619 -0.0033787092 -2168.9483 0 736500 -2168.9483 -2168.9483 0.0013893194 0.0015199959 0.0014742104 0.001173752 -2168.9483 0 736600 -2168.9483 -2168.9483 7.7655931e-09 -9.8987208e-08 5.8081888e-08 6.4202099e-08 -2168.9483 0 736669 -2168.9483 -2168.9483 -3.6425227e-07 -4.0630229e-07 -1.5807824e-07 -5.2837628e-07 -2168.9483 0 Loop time of 2.40506 on 1 procs for 879 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.92348865 -2168.948277 -2168.948277 Force two-norm initial, final = 9.9464 2.58462e-09 Force max component initial, final = 8.40789 1.97955e-09 Final line search alpha, max atom move = 1 1.97955e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 60.73 Neigh | 0.66379 | 0.66379 | 0.66379 | 0.0 | 27.60 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 4.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.1682 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48310 ave 48310 max 48310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48310 Ave neighs/atom = 416.466 Neighbor list builds = 332 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736669 -2168.0325 -2168.0325 1227.3437 -868.51906 1004.9498 3545.6004 -2168.0325 0 736700 -2168.0831 -2168.0831 -505.2708 -843.10358 -223.38054 -449.32828 -2168.0831 0 736800 -2168.0887 -2168.0887 -53.58111 9.0767536 -37.276876 -132.54321 -2168.0887 0 736900 -2168.0888 -2168.0888 -0.43925388 -1.2585213 -3.1295002 3.0702599 -2168.0888 0 737000 -2168.0888 -2168.0888 4.0172751 5.9248062 5.1198637 1.0071554 -2168.0888 0 737100 -2168.0888 -2168.0888 -0.1471569 -0.021428448 0.25664885 -0.67669111 -2168.0888 0 737200 -2168.0888 -2168.0888 -0.012413164 -0.13370166 0.07314014 0.023322032 -2168.0888 0 737300 -2168.0888 -2168.0888 0.0049515021 0.0015975802 0.0074506356 0.0058062906 -2168.0888 0 737400 -2168.0888 -2168.0888 -0.0021446575 -0.0023206159 -0.0019024661 -0.0022108906 -2168.0888 0 737500 -2168.0888 -2168.0888 0.001413816 0.0011623005 0.001446207 0.0016329406 -2168.0888 0 737600 -2168.0888 -2168.0888 -9.9436152e-06 -1.9965629e-05 -1.9890184e-05 1.0024968e-05 -2168.0888 0 737619 -2168.0888 -2168.0888 8.8555214e-06 8.1202558e-06 8.5568329e-06 9.8894754e-06 -2168.0888 0 Loop time of 2.54035 on 1 procs for 950 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.03254816 -2168.0887971 -2168.0887971 Force two-norm initial, final = 14.4265 6.68517e-08 Force max component initial, final = 13.2865 3.70566e-08 Final line search alpha, max atom move = 1 3.70566e-08 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 64.59 Neigh | 0.56332 | 0.56332 | 0.56332 | 0.0 | 22.17 Comm | 0.14095 | 0.14095 | 0.14095 | 0.0 | 5.55 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.1938 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 306 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737619 -2167.0489 -2167.0489 1368.5212 -838.38034 950.68038 3993.2636 -2167.0489 0 737700 -2167.1185 -2167.1185 98.075915 42.515644 115.64791 136.0642 -2167.1185 0 737800 -2167.1199 -2167.1199 5.22018 0.053280235 9.8578972 5.7493625 -2167.1199 0 737900 -2167.12 -2167.12 0.66050805 0.8408652 0.76019403 0.38046492 -2167.12 0 738000 -2167.12 -2167.12 2.8612887 4.6968061 0.20001583 3.6870443 -2167.12 0 738100 -2167.12 -2167.12 -0.1357711 -0.017493196 -0.11269351 -0.27712658 -2167.12 0 738200 -2167.12 -2167.12 -0.095808131 -0.023745959 -0.063892577 -0.19978586 -2167.12 0 738300 -2167.12 -2167.12 -0.67325882 -0.99888689 -0.30457731 -0.71631226 -2167.12 0 738400 -2167.12 -2167.12 0.0094798544 0.014366617 0.010573873 0.0034990737 -2167.12 0 738500 -2167.12 -2167.12 9.0036964e-06 -0.00014698112 0.00025811676 -8.4124552e-05 -2167.12 0 738600 -2167.12 -2167.12 3.257688e-07 4.8085933e-07 3.0705682e-07 1.8939025e-07 -2167.12 0 738650 -2167.12 -2167.12 3.3166353e-08 6.3885143e-08 4.1036017e-08 -5.4221007e-09 -2167.12 0 Loop time of 2.54239 on 1 procs for 1031 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 = -2167.04889912 -2167.11996479 -2167.11996479 Force two-norm initial, final = 15.9822 2.89885e-10 Force max component initial, final = 14.9682 2.39577e-10 Final line search alpha, max atom move = 1 2.39577e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 69.47 Neigh | 0.46308 | 0.46308 | 0.46308 | 0.0 | 18.21 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 3.46 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.05 Other | | 0.2237 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 362 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738650 -2166.1029 -2166.1029 1373.0372 -703.9288 843.14997 3979.8904 -2166.1029 0 738700 -2166.1689 -2166.1689 5.247375 -18.192009 0.5423883 33.391746 -2166.1689 0 738800 -2166.1722 -2166.1722 40.199743 76.025068 48.319829 -3.745666 -2166.1722 0 738900 -2166.1723 -2166.1723 -1.6817753 7.729991 -1.9328529 -10.842464 -2166.1723 0 739000 -2166.1723 -2166.1723 0.38761672 0.51733674 0.26437909 0.38113433 -2166.1723 0 739100 -2166.1723 -2166.1723 -0.9814235 -1.296893 -0.70503823 -0.94233925 -2166.1723 0 739200 -2166.1723 -2166.1723 0.08944075 -1.7442055 0.12008026 1.8924475 -2166.1723 0 739300 -2166.1723 -2166.1723 0.0013442354 0.010809487 0.0026754139 -0.0094521945 -2166.1723 0 739400 -2166.1723 -2166.1723 6.25207e-05 -0.00019627881 -0.00094442198 0.0013282629 -2166.1723 0 739500 -2166.1723 -2166.1723 -2.955936e-07 2.1834874e-06 -5.0238404e-06 1.9535722e-06 -2166.1723 0 739600 -2166.1723 -2166.1723 3.3925827e-08 6.6617012e-07 -3.3059204e-07 -2.338006e-07 -2166.1723 0 Loop time of 2.27479 on 1 procs for 950 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 = -2166.10290094 -2166.1723063 -2166.1723063 Force two-norm initial, final = 15.7533 3.07362e-09 Force max component initial, final = 14.9227 2.49893e-09 Final line search alpha, max atom move = 1 2.49893e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 69.13 Neigh | 0.42457 | 0.42457 | 0.42457 | 0.0 | 18.66 Comm | 0.072298 | 0.072298 | 0.072298 | 0.0 | 3.18 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.2041 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 358 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739600 -2165.2698 -2165.2698 1205.4616 -607.8162 705.27649 3518.9245 -2165.2698 0 739700 -2165.324 -2165.324 -10.628763 -54.795418 24.448063 -1.5389342 -2165.324 0 739800 -2165.325 -2165.325 3.1666754 -10.149568 2.6992109 16.950384 -2165.325 0 739900 -2165.3251 -2165.3251 3.1384121 5.558478 -1.4310296 5.2877879 -2165.3251 0 740000 -2165.3251 -2165.3251 0.71811135 0.93008029 1.2486743 -0.024420555 -2165.3251 0 740100 -2165.3251 -2165.3251 1.6575648 6.8609943 -0.52781329 -1.3604867 -2165.3251 0 740200 -2165.3251 -2165.3251 2.6497055 0.046391711 4.4505427 3.452182 -2165.3251 0 740300 -2165.3251 -2165.3251 -0.16875209 0.25194808 -0.30400347 -0.45420087 -2165.3251 0 740400 -2165.3251 -2165.3251 0.018601083 0.017508336 0.016134599 0.022160315 -2165.3251 0 740500 -2165.3251 -2165.3251 -0.00079860047 -0.0026299944 -0.0023052691 0.0025394621 -2165.3251 0 740600 -2165.3251 -2165.3251 -0.00046559924 0.00033133001 -0.00027414185 -0.0014539859 -2165.3251 0 740700 -2165.3251 -2165.3251 -4.7135848e-06 -5.8293626e-06 -8.6645731e-06 3.5318133e-07 -2165.3251 0 740774 -2165.3251 -2165.3251 -9.9237935e-07 -1.3164003e-06 -6.4485674e-07 -1.015881e-06 -2165.3251 0 Loop time of 2.92324 on 1 procs for 1174 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 = -2165.26977129 -2165.32506146 -2165.32506146 Force two-norm initial, final = 13.8983 9.17176e-09 Force max component initial, final = 13.1987 4.93937e-09 Final line search alpha, max atom move = 1 4.93937e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 58.46 Neigh | 0.87877 | 0.87877 | 0.87877 | 0.0 | 30.06 Comm | 0.12852 | 0.12852 | 0.12852 | 0.0 | 4.40 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0095832 | 0.0095832 | 0.0095832 | 0.0 | 0.33 Other | | 0.1972 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 534 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740774 -2164.5845 -2164.5845 987.58324 -484.05053 542.73781 2904.0625 -2164.5845 0 740800 -2164.618 -2164.618 -130.81156 -66.385747 -61.705997 -264.34294 -2164.618 0 740900 -2164.6221 -2164.6221 -15.794285 25.887564 -47.940839 -25.329579 -2164.6221 0 741000 -2164.6225 -2164.6225 2.8116945 4.4653601 1.1414875 2.828236 -2164.6225 0 741100 -2164.6225 -2164.6225 -3.1859521 -2.4325811 -0.22957865 -6.8956965 -2164.6225 0 741200 -2164.6225 -2164.6225 0.81879628 1.3824131 0.28678807 0.78718772 -2164.6225 0 741300 -2164.6225 -2164.6225 -0.061626693 -0.30947183 -0.1464597 0.27105145 -2164.6225 0 741400 -2164.6225 -2164.6225 -0.0068738876 0.15848909 -0.31484333 0.13573258 -2164.6225 0 741500 -2164.6225 -2164.6225 0.035009128 -0.0052666614 -0.08908691 0.19938096 -2164.6225 0 741600 -2164.6225 -2164.6225 -0.061025884 -0.032635842 -0.12471071 -0.025731097 -2164.6225 0 741700 -2164.6225 -2164.6225 0.17283718 0.11801744 0.2605453 0.13994881 -2164.6225 0 741800 -2164.6225 -2164.6225 -0.069433881 -0.068855876 -0.086405213 -0.053040553 -2164.6225 0 741900 -2164.6225 -2164.6225 0.004604363 0.0023120319 0.00040666773 0.011094389 -2164.6225 0 742000 -2164.6225 -2164.6225 -1.0627688e-07 -5.8934534e-06 1.0924858e-06 4.4821369e-06 -2164.6225 0 742008 -2164.6225 -2164.6225 3.9634959e-07 -8.987723e-06 3.4256814e-06 6.7510903e-06 -2164.6225 0 Loop time of 3.4175 on 1 procs for 1234 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 = -2164.58448379 -2164.62249314 -2164.62249314 Force two-norm initial, final = 11.4349 4.43517e-08 Force max component initial, final = 10.8957 3.3731e-08 Final line search alpha, max atom move = 1 3.3731e-08 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3078 | 2.3078 | 2.3078 | 0.0 | 67.53 Neigh | 0.61496 | 0.61496 | 0.61496 | 0.0 | 17.99 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 5.85 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.04 Other | | 0.2932 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 382 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742008 -2164.0653 -2164.0653 767.93521 -358.14972 414.44871 2247.5066 -2164.0653 0 742100 -2164.087 -2164.087 -11.727764 12.449147 15.255679 -62.888117 -2164.087 0 742200 -2164.0877 -2164.0877 -2.5185063 31.976948 -7.6430284 -31.889438 -2164.0877 0 742300 -2164.0877 -2164.0877 -0.39344723 -0.29540909 -0.37950073 -0.50543189 -2164.0877 0 742400 -2164.0877 -2164.0877 -9.008006 -15.807806 -7.8067821 -3.4094303 -2164.0877 0 742500 -2164.0877 -2164.0877 0.0025157848 -0.023388089 -0.02772848 0.058663923 -2164.0877 0 742600 -2164.0877 -2164.0877 0.017239222 0.011498541 0.017251814 0.022967311 -2164.0877 0 742700 -2164.0877 -2164.0877 0.015839873 0.047902211 0.026546447 -0.026929038 -2164.0877 0 742800 -2164.0877 -2164.0877 0.0005740564 0.00013157494 0.00102728 0.00056331427 -2164.0877 0 742900 -2164.0877 -2164.0877 0.0001382362 0.00022420526 0.00022588548 -3.5382133e-05 -2164.0877 0 743000 -2164.0877 -2164.0877 4.2967687e-06 5.6700107e-06 3.7321644e-06 3.488131e-06 -2164.0877 0 743086 -2164.0877 -2164.0877 8.6542911e-08 1.1282367e-07 8.78121e-08 5.8992964e-08 -2164.0877 0 Loop time of 2.84306 on 1 procs for 1078 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.06526409 -2164.08768555 -2164.08768555 Force two-norm initial, final = 8.83245 6.23928e-10 Force max component initial, final = 8.43447 4.23504e-10 Final line search alpha, max atom move = 1 4.23504e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9225 | 1.9225 | 1.9225 | 0.0 | 67.62 Neigh | 0.5324 | 0.5324 | 0.5324 | 0.0 | 18.73 Comm | 0.13612 | 0.13612 | 0.13612 | 0.0 | 4.79 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.04 Other | | 0.2507 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 291 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743086 -2163.7202 -2163.7202 506.01706 -260.50493 275.01947 1503.5367 -2163.7202 0 743100 -2163.7283 -2163.7283 -56.754394 -92.604659 -287.49249 209.83397 -2163.7283 0 743200 -2163.7302 -2163.7302 41.780498 49.353253 54.165057 21.823183 -2163.7302 0 743300 -2163.7303 -2163.7303 -2.9977418 -31.447164 13.090393 9.3635457 -2163.7303 0 743400 -2163.7303 -2163.7303 0.98365759 0.14107676 1.0772023 1.7326937 -2163.7303 0 743500 -2163.7303 -2163.7303 -0.093770656 -0.56933495 0.24043204 0.047590946 -2163.7303 0 743600 -2163.7303 -2163.7303 0.068914054 0.026226521 0.12481682 0.055698819 -2163.7303 0 743700 -2163.7303 -2163.7303 0.068433035 0.13488775 0.051907347 0.018504005 -2163.7303 0 743706 -2163.7303 -2163.7303 0.088000481 0.048614102 0.06532144 0.1500659 -2163.7303 0 Loop time of 1.26092 on 1 procs for 620 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 = -2163.72021989 -2163.7303023 -2163.7303023 Force two-norm initial, final = 5.91887 0.000697313 Force max component initial, final = 5.64359 0.000563274 Final line search alpha, max atom move = 1 0.000563274 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82717 | 0.82717 | 0.82717 | 0.0 | 65.60 Neigh | 0.29189 | 0.29189 | 0.29189 | 0.0 | 23.15 Comm | 0.055379 | 0.055379 | 0.055379 | 0.0 | 4.39 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.08572 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 276 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743706 -2163.5522 -2163.5522 255.09976 -109.66757 130.54584 744.42099 -2163.5522 0 743800 -2163.5546 -2163.5546 7.9136028 5.6572721 6.751708 11.331828 -2163.5546 0 743900 -2163.5547 -2163.5547 -0.43583192 5.4564494 -1.7540871 -5.0098581 -2163.5547 0 744000 -2163.5547 -2163.5547 -1.3369509 -0.34367935 -1.9972918 -1.6698815 -2163.5547 0 744100 -2163.5547 -2163.5547 0.63992913 1.3042522 1.5066132 -0.89107801 -2163.5547 0 744200 -2163.5547 -2163.5547 -0.31240904 -0.32082283 -0.40824818 -0.20815612 -2163.5547 0 744300 -2163.5547 -2163.5547 -0.07715236 -0.084616293 -0.055629631 -0.091211154 -2163.5547 0 744400 -2163.5547 -2163.5547 -0.14039901 -0.10171221 -0.0972896 -0.22219521 -2163.5547 0 744486 -2163.5547 -2163.5547 0.067822801 0.020588712 0.1058439 0.077035787 -2163.5547 0 Loop time of 1.52742 on 1 procs for 780 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 = -2163.55218249 -2163.55467453 -2163.55467453 Force two-norm initial, final = 2.91543 0.000499836 Force max component initial, final = 2.79459 0.000397367 Final line search alpha, max atom move = 1 0.000397367 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 70.43 Neigh | 0.25884 | 0.25884 | 0.25884 | 0.0 | 16.95 Comm | 0.051597 | 0.051597 | 0.051597 | 0.0 | 3.38 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1402 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 242 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744486 -2163.5606 -2163.5606 -6.2033153 2.779428 -2.7900577 -18.599316 -2163.5606 0 744500 -2163.5606 -2163.5606 1.8861696 0.1365406 3.5991979 1.9227704 -2163.5606 0 744600 -2163.5606 -2163.5606 -0.31837509 -0.80341728 0.1841975 -0.33590551 -2163.5606 0 744700 -2163.5606 -2163.5606 0.33261944 0.59814629 0.25748437 0.14222766 -2163.5606 0 744800 -2163.5606 -2163.5606 -0.12430599 -0.38704236 -0.011557108 0.025681499 -2163.5606 0 744900 -2163.5606 -2163.5606 0.0011777186 0.0020057938 0.018530029 -0.017002668 -2163.5606 0 745000 -2163.5606 -2163.5606 0.0053453376 0.033675708 -0.00056197614 -0.017077719 -2163.5606 0 745100 -2163.5606 -2163.5606 0.012622626 0.021269905 0.0078216513 0.0087763206 -2163.5606 0 745105 -2163.5606 -2163.5606 -0.022851475 -0.039791554 -0.01673675 -0.012026121 -2163.5606 0 Loop time of 0.973449 on 1 procs for 619 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 = -2163.56057538 -2163.56057671 -2163.56057671 Force two-norm initial, final = 0.0722971 0.000179311 Force max component initial, final = 0.0698273 0.000149389 Final line search alpha, max atom move = 1 0.000149389 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82921 | 0.82921 | 0.82921 | 0.0 | 85.18 Neigh | 0.01794 | 0.01794 | 0.01794 | 0.0 | 1.84 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.17 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.09465 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 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 : 745105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745105 -2163.746 -2163.746 -266.08579 115.46231 -136.84345 -776.87623 -2163.746 0 745200 -2163.7487 -2163.7487 11.799881 21.701412 4.1115815 9.5866501 -2163.7487 0 745300 -2163.7487 -2163.7487 -0.33712159 -0.34832481 -0.52861512 -0.13442485 -2163.7487 0 745400 -2163.7487 -2163.7487 0.039442645 -0.25345237 0.34351267 0.028267638 -2163.7487 0 745500 -2163.7487 -2163.7487 -0.37941228 -0.56628896 -0.29036864 -0.28157924 -2163.7487 0 745600 -2163.7487 -2163.7487 -0.01773634 0.0057306927 -0.11573441 0.056794702 -2163.7487 0 745700 -2163.7487 -2163.7487 -0.12435508 0.043122382 -0.39460125 -0.021586376 -2163.7487 0 745800 -2163.7487 -2163.7487 0.048396837 0.14800007 0.19321424 -0.1960238 -2163.7487 0 745900 -2163.7487 -2163.7487 0.0029448795 0.017905441 0.010441949 -0.019512751 -2163.7487 0 746000 -2163.7487 -2163.7487 0.0031193406 0.0039901846 0.0013287379 0.0040390992 -2163.7487 0 746025 -2163.7487 -2163.7487 0.0010208295 -0.0034106772 0.010959787 -0.0044866211 -2163.7487 0 Loop time of 1.96848 on 1 procs for 920 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.74602148 -2163.74873144 -2163.74873144 Force two-norm initial, final = 3.0411 4.91422e-05 Force max component initial, final = 2.91662 4.11435e-05 Final line search alpha, max atom move = 1 4.11435e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 69.36 Neigh | 0.34436 | 0.34436 | 0.34436 | 0.0 | 17.49 Comm | 0.085366 | 0.085366 | 0.085366 | 0.0 | 4.34 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.05 Other | | 0.1722 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746025 -2164.1077 -2164.1077 -469.50835 270.8913 -240.26961 -1439.1467 -2164.1077 0 746100 -2164.1176 -2164.1176 -6.5391415 -8.808446 -5.7424106 -5.066568 -2164.1176 0 746200 -2164.1178 -2164.1178 0.98156699 -7.5103659 1.7323687 8.7226981 -2164.1178 0 746300 -2164.1178 -2164.1178 0.086536655 1.5723905 -0.5937049 -0.71907563 -2164.1178 0 746400 -2164.1178 -2164.1178 0.040966562 0.10975294 0.024382551 -0.01123581 -2164.1178 0 746483 -2164.1178 -2164.1178 -0.048302249 0.0066247688 -0.14042101 -0.011110509 -2164.1178 0 Loop time of 1.09436 on 1 procs for 458 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 = -2164.1076662 -2164.11776252 -2164.11776252 Force two-norm initial, final = 5.66722 0.000604379 Force max component initial, final = 5.40258 0.00052708 Final line search alpha, max atom move = 1 0.00052708 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66004 | 0.66004 | 0.66004 | 0.0 | 60.31 Neigh | 0.29095 | 0.29095 | 0.29095 | 0.0 | 26.59 Comm | 0.052833 | 0.052833 | 0.052833 | 0.0 | 4.83 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.05 Other | | 0.08995 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 238 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746483 -2164.6427 -2164.6427 -691.8516 336.74489 -349.29441 -2063.0053 -2164.6427 0 746500 -2164.6607 -2164.6607 105.53885 -135.525 640.39334 -188.25178 -2164.6607 0 746600 -2164.6638 -2164.6638 -51.154851 -35.577195 -61.602742 -56.284617 -2164.6638 0 746700 -2164.6643 -2164.6643 -2.9340402 -4.0097796 -1.7750593 -3.0172817 -2164.6643 0 746800 -2164.6643 -2164.6643 -0.39031392 -0.89271584 -1.2458771 0.96765123 -2164.6643 0 746900 -2164.6643 -2164.6643 0.054540116 -0.095898032 -0.043944967 0.30346335 -2164.6643 0 747000 -2164.6643 -2164.6643 -0.41101231 0.10478326 -1.4764769 0.13865666 -2164.6643 0 747100 -2164.6643 -2164.6643 -0.056952063 -0.088833093 -0.10562787 0.023604773 -2164.6643 0 747200 -2164.6643 -2164.6643 0.12183787 0.039113364 0.18700531 0.13939492 -2164.6643 0 747213 -2164.6643 -2164.6643 -0.0099051674 -0.029751685 0.0048966259 -0.0048604435 -2164.6643 0 Loop time of 2.09911 on 1 procs for 730 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 = -2164.64274456 -2164.6643055 -2164.6643055 Force two-norm initial, final = 8.09828 0.000150528 Force max component initial, final = 7.74353 0.000111648 Final line search alpha, max atom move = 1 0.000111648 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4172 | 1.4172 | 1.4172 | 0.0 | 67.51 Neigh | 0.41789 | 0.41789 | 0.41789 | 0.0 | 19.91 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 5.10 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.1559 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 348 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747213 -2165.3404 -2165.3404 -918.67092 445.87792 -503.8965 -2697.9942 -2165.3404 0 747300 -2165.3762 -2165.3762 3.0379587 -42.107162 24.676039 26.544999 -2165.3762 0 747400 -2165.3769 -2165.3769 -4.8394562 -2.3798986 -1.2783134 -10.860157 -2165.3769 0 747500 -2165.3769 -2165.3769 -11.030374 -10.813472 -23.818683 1.5410329 -2165.3769 0 747600 -2165.3769 -2165.3769 0.11552931 -0.5309677 2.3131219 -1.4355663 -2165.3769 0 747700 -2165.3769 -2165.3769 -0.65579696 -0.38934478 -0.87820382 -0.69984227 -2165.3769 0 747800 -2165.3769 -2165.3769 -0.0067158285 -0.11413417 -0.026718368 0.12070505 -2165.3769 0 747882 -2165.3769 -2165.3769 0.010053254 0.012457458 0.0050670331 0.012635271 -2165.3769 0 Loop time of 2.37114 on 1 procs for 669 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 = -2165.34042508 -2165.3769139 -2165.3769139 Force two-norm initial, final = 10.6163 6.9341e-05 Force max component initial, final = 10.125 4.74187e-05 Final line search alpha, max atom move = 1 4.74187e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 56.71 Neigh | 0.74486 | 0.74486 | 0.74486 | 0.0 | 31.41 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 4.92 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.03 Other | | 0.1639 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 380 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747882 -2166.1806 -2166.1806 -1099.1584 532.21698 -628.36607 -3201.3262 -2166.1806 0 747900 -2166.224 -2166.224 299.72686 249.64524 888.67495 -239.13962 -2166.224 0 748000 -2166.2323 -2166.2323 -18.800249 -37.63542 -10.981497 -7.7838291 -2166.2323 0 748100 -2166.2324 -2166.2324 7.4746807 16.542577 -1.7210835 7.6025483 -2166.2324 0 748200 -2166.2324 -2166.2324 8.9655537 10.799708 7.8853438 8.2116097 -2166.2324 0 748300 -2166.2324 -2166.2324 -0.4777819 1.2280225 -0.86582387 -1.7955443 -2166.2324 0 748400 -2166.2324 -2166.2324 4.6487353 4.6892133 6.5301671 2.7268254 -2166.2324 0 748500 -2166.2324 -2166.2324 -0.45628569 -0.23300867 -0.3767739 -0.75907449 -2166.2324 0 748600 -2166.2324 -2166.2324 0.0076093785 0.0060043525 0.0076420208 0.0091817623 -2166.2324 0 748700 -2166.2324 -2166.2324 -0.0011245699 -0.0039745619 0.0036715629 -0.0030707106 -2166.2324 0 748800 -2166.2324 -2166.2324 -1.0677941e-06 1.7481942e-06 2.2778855e-05 -2.7730431e-05 -2166.2324 0 748900 -2166.2324 -2166.2324 1.3800529e-07 -1.3804096e-06 4.3011496e-06 -2.5067241e-06 -2166.2324 0 748923 -2166.2324 -2166.2324 -1.833605e-08 -1.366048e-07 -3.4066106e-08 1.1566276e-07 -2166.2324 0 Loop time of 2.42288 on 1 procs for 1041 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 = -2166.18056551 -2166.23242911 -2166.23242911 Force two-norm initial, final = 12.6164 8.56235e-10 Force max component initial, final = 12.0109 5.12325e-10 Final line search alpha, max atom move = 1 5.12325e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 66.88 Neigh | 0.4933 | 0.4933 | 0.4933 | 0.0 | 20.36 Comm | 0.09567 | 0.09567 | 0.09567 | 0.0 | 3.95 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.05 Other | | 0.2121 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 424 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748923 -2167.1226 -2167.1226 -1242.0202 614.33576 -761.77219 -3578.6242 -2167.1226 0 749000 -2167.1856 -2167.1856 -26.04743 -16.58129 -5.2372631 -56.323738 -2167.1856 0 749100 -2167.1867 -2167.1867 -3.0533673 -12.80938 4.0552714 -0.40599281 -2167.1867 0 749200 -2167.1868 -2167.1868 -3.7825572 4.3332127 -10.063779 -5.6171051 -2167.1868 0 749300 -2167.1868 -2167.1868 0.66012108 -0.40821876 0.96479598 1.423786 -2167.1868 0 749400 -2167.1868 -2167.1868 -0.20687142 0.030680663 -1.1704513 0.51915641 -2167.1868 0 749500 -2167.1868 -2167.1868 0.0050054212 0.055836894 0.097734975 -0.13855561 -2167.1868 0 749600 -2167.1868 -2167.1868 0.014713198 0.011468462 0.021142089 0.011529043 -2167.1868 0 749700 -2167.1868 -2167.1868 1.5692355e-06 -5.2111399e-05 5.4911473e-05 1.9076328e-06 -2167.1868 0 749710 -2167.1868 -2167.1868 0.00012185413 0.0008879757 -0.0004709075 -5.1505804e-05 -2167.1868 0 Loop time of 2.13086 on 1 procs for 787 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 = -2167.12260305 -2167.18681608 -2167.18681608 Force two-norm initial, final = 14.1486 3.79412e-06 Force max component initial, final = 13.4224 3.32907e-06 Final line search alpha, max atom move = 1 3.32907e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 57.81 Neigh | 0.65005 | 0.65005 | 0.65005 | 0.0 | 30.51 Comm | 0.075681 | 0.075681 | 0.075681 | 0.0 | 3.55 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.1723 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 454 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749710 -2168.0922 -2168.0922 -1201.0041 733.91972 -825.91576 -3511.0162 -2168.0922 0 749800 -2168.1559 -2168.1559 -112.93548 24.313101 -251.52111 -111.59844 -2168.1559 0 749900 -2168.1568 -2168.1568 16.568256 14.347719 17.975343 17.381706 -2168.1568 0 750000 -2168.157 -2168.157 2.8224067 5.1937993 2.0526832 1.2207376 -2168.157 0 750100 -2168.157 -2168.157 -0.41293447 0.025218178 -0.56868376 -0.69533784 -2168.157 0 750200 -2168.157 -2168.157 -1.6388943 -1.4699717 -1.2714832 -2.1752278 -2168.157 0 750300 -2168.157 -2168.157 0.33945334 -0.44854258 1.1204234 0.3464792 -2168.157 0 750307 -2168.157 -2168.157 -0.016716575 0.0025301199 -0.031810421 -0.020869425 -2168.157 0 Loop time of 2.49516 on 1 procs for 597 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 = -2168.09221247 -2168.15696594 -2168.15696594 Force two-norm initial, final = 14.041 0.000253733 Force max component initial, final = 13.1645 0.000119246 Final line search alpha, max atom move = 1 0.000119246 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 56.94 Neigh | 0.8546 | 0.8546 | 0.8546 | 0.0 | 34.25 Comm | 0.0783 | 0.0783 | 0.0783 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.1407 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 455 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750307 -2168.9591 -2168.9591 -1073.0738 790.10781 -885.67747 -3123.6518 -2168.9591 0 750400 -2169.0089 -2169.0089 -57.249629 -110.90946 -32.989369 -27.850056 -2169.0089 0 750500 -2169.0098 -2169.0098 28.308807 18.100621 4.3979188 62.427882 -2169.0098 0 750600 -2169.0098 -2169.0098 -3.5509249 -0.75848815 -0.74923945 -9.1450471 -2169.0098 0 750700 -2169.0098 -2169.0098 1.0232414 1.8081953 -0.49898966 1.7605186 -2169.0098 0 750800 -2169.0098 -2169.0098 0.089805723 0.10596526 0.066220519 0.097231385 -2169.0098 0 750856 -2169.0098 -2169.0098 0.098498648 0.056607212 0.057664343 0.18122439 -2169.0098 0 Loop time of 1.74627 on 1 procs for 549 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 = -2168.95908878 -2169.00983583 -2169.00983583 Force two-norm initial, final = 12.7328 0.000887057 Force max component initial, final = 11.7084 0.000679332 Final line search alpha, max atom move = 1 0.000679332 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96374 | 0.96374 | 0.96374 | 0.0 | 55.19 Neigh | 0.53415 | 0.53415 | 0.53415 | 0.0 | 30.59 Comm | 0.089426 | 0.089426 | 0.089426 | 0.0 | 5.12 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.04 Other | | 0.1582 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 373 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750856 -2169.5436 -2169.5436 -693.785 836.1018 -875.79967 -2041.6571 -2169.5436 0 750900 -2169.5638 -2169.5638 0.59374042 50.716256 -35.797435 -13.1376 -2169.5638 0 751000 -2169.5659 -2169.5659 2.7051252 50.650961 19.28552 -61.821106 -2169.5659 0 751100 -2169.5659 -2169.5659 3.219118 -6.2855251 7.058685 8.8841942 -2169.5659 0 751200 -2169.5659 -2169.5659 2.3936347 0.54469515 5.7757141 0.86049499 -2169.5659 0 751300 -2169.5659 -2169.5659 0.17994133 0.16751088 0.12593812 0.24637499 -2169.5659 0 751400 -2169.5659 -2169.5659 -0.49298697 -0.84870935 -1.2883572 0.65810559 -2169.5659 0 751500 -2169.5659 -2169.5659 -0.10301796 -0.4112941 -0.057010769 0.15925099 -2169.5659 0 751600 -2169.5659 -2169.5659 -0.036518996 -0.051791223 -0.020053381 -0.037712385 -2169.5659 0 751700 -2169.5659 -2169.5659 0.0071168376 0.0034763597 0.012828427 0.0050457257 -2169.5659 0 751800 -2169.5659 -2169.5659 -8.9357373e-05 0.00048780092 -0.00048147817 -0.00027439487 -2169.5659 0 751900 -2169.5659 -2169.5659 -2.869792e-06 -7.6699457e-06 2.3754631e-06 -3.3148934e-06 -2169.5659 0 752000 -2169.5659 -2169.5659 -4.7901919e-08 -3.0227128e-08 -2.9514566e-07 1.8166703e-07 -2169.5659 0 752037 -2169.5659 -2169.5659 2.9535564e-09 2.1980046e-09 6.5957296e-09 6.6934942e-11 -2169.5659 0 Loop time of 2.29032 on 1 procs for 1181 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 = -2169.54360558 -2169.56593795 -2169.56593795 Force two-norm initial, final = 9.02568 9.33462e-11 Force max component initial, final = 7.6507 2.47154e-11 Final line search alpha, max atom move = 1 2.47154e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 71.71 Neigh | 0.34875 | 0.34875 | 0.34875 | 0.0 | 15.23 Comm | 0.083935 | 0.083935 | 0.083935 | 0.0 | 3.66 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.06 Other | | 0.2135 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 338 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752037 -2169.6423 -2169.6423 -85.499208 845.32392 -773.85676 -327.96478 -2169.6423 0 752100 -2169.6433 -2169.6433 9.4558299 2.2528087 -1.9644436 28.079125 -2169.6433 0 752200 -2169.6433 -2169.6433 0.28699075 2.9606034 0.81656432 -2.9161954 -2169.6433 0 752300 -2169.6433 -2169.6433 -0.44366698 -0.30737841 -2.0199262 0.99630369 -2169.6433 0 752344 -2169.6433 -2169.6433 0.051254478 -0.043428148 0.13162479 0.065566789 -2169.6433 0 Loop time of 0.70374 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.64234268 -2169.64333212 -2169.64333212 Force two-norm initial, final = 4.47311 0.000696638 Force max component initial, final = 3.16715 0.000493209 Final line search alpha, max atom move = 1 0.000493209 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39593 | 0.39593 | 0.39593 | 0.0 | 56.26 Neigh | 0.22229 | 0.22229 | 0.22229 | 0.0 | 31.59 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 4.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.05375 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 206 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752344 -2169.1304 -2169.1304 682.87377 765.91205 -588.78001 1871.4893 -2169.1304 0 752400 -2169.1465 -2169.1465 12.554236 190.95581 -150.91593 -2.3771753 -2169.1465 0 752500 -2169.1474 -2169.1474 0.04948621 -3.721967 1.8378017 2.0326239 -2169.1474 0 752600 -2169.1474 -2169.1474 -1.4215825 5.2066322 -9.0770922 -0.39428746 -2169.1474 0 752700 -2169.1474 -2169.1474 -0.53952578 0.00021769249 -0.60564437 -1.0131507 -2169.1474 0 752800 -2169.1474 -2169.1474 0.1285328 0.16090139 0.39005113 -0.16535414 -2169.1474 0 752900 -2169.1474 -2169.1474 -0.14292779 0.12636205 -0.8166143 0.26146888 -2169.1474 0 753000 -2169.1474 -2169.1474 -0.0084624756 0.027376335 -0.01880948 -0.033954282 -2169.1474 0 753100 -2169.1474 -2169.1474 0.061352852 0.060980287 0.071840829 0.051237439 -2169.1474 0 753200 -2169.1474 -2169.1474 0.0018816721 0.018301433 -0.031240682 0.018584266 -2169.1474 0 753300 -2169.1474 -2169.1474 -0.00046614125 -0.0062084794 0.0010201796 0.0037898761 -2169.1474 0 753400 -2169.1474 -2169.1474 3.1370157e-06 9.8628685e-06 -6.1271357e-06 5.6753143e-06 -2169.1474 0 753500 -2169.1474 -2169.1474 -1.3491157e-07 -2.2685532e-06 -4.9192896e-07 2.3557474e-06 -2169.1474 0 753600 -2169.1474 -2169.1474 4.2716537e-09 -1.141445e-08 -1.5602788e-08 3.9832199e-08 -2169.1474 0 753604 -2169.1474 -2169.1474 -8.9238826e-08 -1.1042579e-07 -8.9268342e-08 -6.802235e-08 -2169.1474 0 Loop time of 3.67261 on 1 procs for 1260 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 = -2169.13043902 -2169.1474128 -2169.1474128 Force two-norm initial, final = 8.0158 5.91822e-10 Force max component initial, final = 7.0117 4.13758e-10 Final line search alpha, max atom move = 1 4.13758e-10 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6363 | 2.6363 | 2.6363 | 0.0 | 71.78 Neigh | 0.57734 | 0.57734 | 0.57734 | 0.0 | 15.72 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 3.49 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.04 Other | | 0.3291 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 348 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753604 -2168.0597 -2168.0597 1438.0581 608.21143 -374.09786 4080.0608 -2168.0597 0 753700 -2168.134 -2168.134 -8.8166881 -3.7743267 -15.519085 -7.1566522 -2168.134 0 753800 -2168.1348 -2168.1348 19.641385 -4.8187619 43.247757 20.495162 -2168.1348 0 753900 -2168.1349 -2168.1349 -3.8794012 18.550672 -23.891168 -6.2977072 -2168.1349 0 754000 -2168.1349 -2168.1349 2.951475 2.1625995 4.3123177 2.3795078 -2168.1349 0 754100 -2168.1349 -2168.1349 -0.57172147 1.1705084 -1.9885651 -0.89710768 -2168.1349 0 754200 -2168.1349 -2168.1349 0.14657018 0.22472034 -0.79535124 1.0103414 -2168.1349 0 754300 -2168.1349 -2168.1349 0.076521807 0.055437057 0.1393464 0.034781963 -2168.1349 0 754400 -2168.1349 -2168.1349 0.00011114024 0.0029278468 -0.00061036837 -0.0019840577 -2168.1349 0 754500 -2168.1349 -2168.1349 -8.0738314e-05 -0.00011284774 7.7729074e-05 -0.00020709627 -2168.1349 0 754600 -2168.1349 -2168.1349 -3.0369172e-05 -5.1278928e-05 1.6796911e-05 -5.6625498e-05 -2168.1349 0 754700 -2168.1349 -2168.1349 -4.7486159e-08 -1.0657768e-07 -1.9184107e-07 1.5596028e-07 -2168.1349 0 754712 -2168.1349 -2168.1349 -1.5702477e-07 -1.1919632e-07 -1.9182993e-07 -1.6004807e-07 -2168.1349 0 Loop time of 2.52595 on 1 procs for 1108 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 = -2168.05970181 -2168.13486674 -2168.13486674 Force two-norm initial, final = 15.8183 1.59515e-09 Force max component initial, final = 15.2886 7.19078e-10 Final line search alpha, max atom move = 1 7.19078e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 64.46 Neigh | 0.56824 | 0.56824 | 0.56824 | 0.0 | 22.50 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 4.73 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.05 Other | | 0.2082 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 372 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754712 -2166.6369 -2166.6369 1997.28 372.06936 -153.99242 5773.763 -2166.6369 0 754800 -2166.777 -2166.777 -15.29584 -215.51578 11.695506 157.93276 -2166.777 0 754900 -2166.7785 -2166.7785 -1.9165131 10.179352 3.7066589 -19.63555 -2166.7785 0 755000 -2166.7786 -2166.7786 -2.1573177 -3.1948228 0.49400776 -3.7711382 -2166.7786 0 755100 -2166.7786 -2166.7786 0.0041642875 -0.028356884 0.027079575 0.013770172 -2166.7786 0 755200 -2166.7786 -2166.7786 -0.18790192 -0.12218342 -0.058684232 -0.38283812 -2166.7786 0 755300 -2166.7786 -2166.7786 0.038654045 0.16187504 -0.076240805 0.0303279 -2166.7786 0 755327 -2166.7786 -2166.7786 0.0025046003 -0.022500755 0.097504744 -0.067490188 -2166.7786 0 Loop time of 1.48769 on 1 procs for 615 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 = -2166.63685606 -2166.77857048 -2166.77857048 Force two-norm initial, final = 22.1089 0.000486598 Force max component initial, final = 21.6421 0.000365642 Final line search alpha, max atom move = 1 0.000365642 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90426 | 0.90426 | 0.90426 | 0.0 | 60.78 Neigh | 0.42633 | 0.42633 | 0.42633 | 0.0 | 28.66 Comm | 0.0504 | 0.0504 | 0.0504 | 0.0 | 3.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1059 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 310 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755327 -2165.094 -2165.094 2223.8188 86.882221 -6.0545059 6590.6285 -2165.094 0 755400 -2165.2697 -2165.2697 18.612958 23.550835 18.914805 13.373235 -2165.2697 0 755500 -2165.2742 -2165.2742 33.726668 99.53987 -16.759915 18.40005 -2165.2742 0 755600 -2165.2743 -2165.2743 0.67626476 0.91974572 0.85181293 0.25723564 -2165.2743 0 755700 -2165.2744 -2165.2744 -0.097170997 -2.3917355 0.22519228 1.8750302 -2165.2744 0 755800 -2165.2744 -2165.2744 0.9594158 1.6504415 -0.66975452 1.8975604 -2165.2744 0 755900 -2165.2744 -2165.2744 0.0034185966 -0.00087533532 0.018253494 -0.0071223691 -2165.2744 0 756000 -2165.2744 -2165.2744 0.0055005054 0.014320796 0.0015813114 0.00059940914 -2165.2744 0 756100 -2165.2744 -2165.2744 2.5841723e-05 2.6099319e-05 2.6818296e-05 2.4607555e-05 -2165.2744 0 756200 -2165.2744 -2165.2744 -6.7556261e-08 -8.7630878e-08 -8.2652581e-08 -3.2385323e-08 -2165.2744 0 756290 -2165.2744 -2165.2744 4.6834053e-09 5.5408477e-09 1.1100969e-09 7.3992711e-09 -2165.2744 0 Loop time of 1.76352 on 1 procs for 963 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.09399796 -2165.27435953 -2165.27435953 Force two-norm initial, final = 25.1883 5.52569e-11 Force max component initial, final = 24.7151 2.77453e-11 Final line search alpha, max atom move = 1 2.77453e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 63.93 Neigh | 0.38952 | 0.38952 | 0.38952 | 0.0 | 22.09 Comm | 0.08855 | 0.08855 | 0.08855 | 0.0 | 5.02 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1568 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 390 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756290 -2163.5909 -2163.5909 2261.5185 -88.295203 78.23459 6794.6161 -2163.5909 0 756300 -2163.7259 -2163.7259 341.14338 -1005.3824 -1117.5276 3146.3401 -2163.7259 0 756400 -2163.7748 -2163.7748 -42.620721 -36.539106 -51.981878 -39.341178 -2163.7748 0 756500 -2163.7768 -2163.7768 -3.3731076 -2.3851699 -6.1670721 -1.5670807 -2163.7768 0 756600 -2163.7769 -2163.7769 0.57345287 -2.3168775 1.9576546 2.0795816 -2163.7769 0 756700 -2163.7769 -2163.7769 -1.686557 -0.23146315 -2.2233318 -2.6048762 -2163.7769 0 756800 -2163.7769 -2163.7769 0.24018872 -0.12027331 0.60858896 0.23225052 -2163.7769 0 756900 -2163.7769 -2163.7769 -0.083928333 0.044559749 -0.13047119 -0.16587355 -2163.7769 0 756983 -2163.7769 -2163.7769 0.083373742 0.13581247 0.19529381 -0.080985059 -2163.7769 0 Loop time of 1.49025 on 1 procs for 693 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 = -2163.59093196 -2163.77692303 -2163.77692303 Force two-norm initial, final = 25.9663 0.000969429 Force max component initial, final = 25.4931 0.000733087 Final line search alpha, max atom move = 1 0.000733087 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8955 | 0.8955 | 0.8955 | 0.0 | 60.09 Neigh | 0.42505 | 0.42505 | 0.42505 | 0.0 | 28.52 Comm | 0.062507 | 0.062507 | 0.062507 | 0.0 | 4.19 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1063 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 420 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756983 -2162.2118 -2162.2118 2131.9404 -226.83071 132.77209 6489.8797 -2162.2118 0 757000 -2162.3544 -2162.3544 -214.50448 -110.89032 -366.18975 -166.43337 -2162.3544 0 757100 -2162.377 -2162.377 336.8027 531.38566 143.29844 335.72399 -2162.377 0 757200 -2162.3795 -2162.3795 -2.4407847 4.2240039 -21.898443 10.352085 -2162.3795 0 757300 -2162.3795 -2162.3795 -4.857918 -1.928391 -5.0618947 -7.5834682 -2162.3795 0 757400 -2162.3796 -2162.3796 1.7464925 0.37751622 9.490545 -4.6285838 -2162.3796 0 757500 -2162.3796 -2162.3796 -0.21060815 -0.12865037 -0.46275881 -0.040415259 -2162.3796 0 757600 -2162.3796 -2162.3796 -0.024090592 -0.043293711 0.013302442 -0.042280506 -2162.3796 0 757700 -2162.3796 -2162.3796 0.0017000142 -0.00097201186 -0.041926661 0.047998716 -2162.3796 0 757746 -2162.3796 -2162.3796 -0.0029773078 -0.0027115704 -0.01034403 0.0041236772 -2162.3796 0 Loop time of 1.92122 on 1 procs for 763 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 = -2162.21181985 -2162.37955622 -2162.37955622 Force two-norm initial, final = 24.8178 5.59043e-05 Force max component initial, final = 24.3629 3.88494e-05 Final line search alpha, max atom move = 1 3.88494e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 66.62 Neigh | 0.42539 | 0.42539 | 0.42539 | 0.0 | 22.14 Comm | 0.070166 | 0.070166 | 0.070166 | 0.0 | 3.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.04 Other | | 0.1448 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 436 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757746 -2161.983 -2161.983 558.36418 132.59246 -173.87264 1716.3727 -2161.983 0 757800 -2161.9946 -2161.9946 -3.7260787 -2.5573229 32.793129 -41.414042 -2161.9946 0 757900 -2161.9955 -2161.9955 4.0169619 7.6770619 3.4452191 0.92860471 -2161.9955 0 758000 -2161.9955 -2161.9955 -0.26621968 -0.27252236 0.83723454 -1.3633712 -2161.9955 0 758100 -2161.9955 -2161.9955 -2.32516 -4.2466171 -1.7991584 -0.92970439 -2161.9955 0 758200 -2161.9955 -2161.9955 -0.077275643 0.1419878 -0.35451635 -0.019298385 -2161.9955 0 758300 -2161.9955 -2161.9955 -0.017912966 -0.014625771 -0.045129777 0.0060166522 -2161.9955 0 758400 -2161.9955 -2161.9955 -0.029616412 -0.053771304 -0.024538983 -0.010538949 -2161.9955 0 758500 -2161.9955 -2161.9955 -0.0017358677 0.012886977 -0.032386085 0.014291504 -2161.9955 0 758600 -2161.9955 -2161.9955 -0.0050985029 -0.0045660058 -0.0067392967 -0.0039902063 -2161.9955 0 758700 -2161.9955 -2161.9955 -0.0014004688 0.0047711668 -0.00099963514 -0.007972938 -2161.9955 0 758718 -2161.9955 -2161.9955 -0.00020936861 -0.0007428886 -0.00098613985 0.0011009226 -2161.9955 0 Loop time of 2.20068 on 1 procs for 972 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 = -2161.98299 -2161.99548552 -2161.99548552 Force two-norm initial, final = 6.60677 1.40504e-05 Force max component initial, final = 6.44664 4.13499e-06 Final line search alpha, max atom move = 1 4.13499e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 67.75 Neigh | 0.44446 | 0.44446 | 0.44446 | 0.0 | 20.20 Comm | 0.074361 | 0.074361 | 0.074361 | 0.0 | 3.38 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.1894 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 272 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758718 -2160.6078 -2160.6078 1950.4312 -255.99451 90.938174 6016.3498 -2160.6078 0 758800 -2160.7463 -2160.7463 38.425445 -55.284012 63.453048 107.1073 -2160.7463 0 758900 -2160.7485 -2160.7485 2.9086894 -5.5674171 -0.79871712 15.092202 -2160.7485 0 759000 -2160.7485 -2160.7485 0.74185893 1.8061536 1.7188198 -1.2993967 -2160.7485 0 759100 -2160.7485 -2160.7485 0.46902456 0.47936848 0.41490954 0.51279566 -2160.7485 0 759200 -2160.7485 -2160.7485 0.0072065298 -0.055971459 0.17813269 -0.10054164 -2160.7485 0 759300 -2160.7485 -2160.7485 -0.00095826715 -0.0065744166 0.0019905015 0.0017091137 -2160.7485 0 759400 -2160.7485 -2160.7485 3.3371278e-07 -5.4690274e-07 1.1441572e-06 4.0388386e-07 -2160.7485 0 759494 -2160.7485 -2160.7485 -1.2549552e-07 3.0189773e-07 -4.5694085e-07 -2.2144343e-07 -2160.7485 0 Loop time of 1.46915 on 1 procs for 776 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 = -2160.60776815 -2160.7485446 -2160.7485446 Force two-norm initial, final = 23.0051 2.39701e-09 Force max component initial, final = 22.6006 1.7173e-09 Final line search alpha, max atom move = 1 1.7173e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96901 | 0.96901 | 0.96901 | 0.0 | 65.96 Neigh | 0.31428 | 0.31428 | 0.31428 | 0.0 | 21.39 Comm | 0.060126 | 0.060126 | 0.060126 | 0.0 | 4.09 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.1247 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 282 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759494 -2159.5765 -2159.5765 1640.9406 -333.81743 107.73521 5148.904 -2159.5765 0 759500 -2159.6471 -2159.6471 -959.41425 -1630.8524 -1698.4053 451.01503 -2159.6471 0 759600 -2159.6808 -2159.6808 -21.416928 10.545783 -68.307372 -6.4891943 -2159.6808 0 759700 -2159.6817 -2159.6817 -1.8872997 -2.9984789 6.4323754 -9.0957956 -2159.6817 0 759800 -2159.6817 -2159.6817 -1.2454514 -5.5297917 0.19898404 1.5944534 -2159.6817 0 759900 -2159.6817 -2159.6817 -0.13329005 1.5616903 -2.2528656 0.29130519 -2159.6817 0 760000 -2159.6817 -2159.6817 0.050963417 0.053773398 0.096588019 0.0025288354 -2159.6817 0 760100 -2159.6817 -2159.6817 -0.0081740735 -0.0069853383 -0.0048303367 -0.012706545 -2159.6817 0 760200 -2159.6817 -2159.6817 -0.052434038 -0.056749533 -0.058433939 -0.042118641 -2159.6817 0 760300 -2159.6817 -2159.6817 -0.0086412156 0.0074564613 -0.032660871 -0.00071923706 -2159.6817 0 760400 -2159.6817 -2159.6817 -0.00018002512 -0.00089027705 0.00033223353 1.7968162e-05 -2159.6817 0 760460 -2159.6817 -2159.6817 -0.0032785044 0.0052768471 -0.017427802 0.002315442 -2159.6817 0 Loop time of 1.83567 on 1 procs for 966 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 = -2159.57650915 -2159.68173693 -2159.68173693 Force two-norm initial, final = 19.7219 7.05338e-05 Force max component initial, final = 19.3519 6.55272e-05 Final line search alpha, max atom move = 1 6.55272e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 66.54 Neigh | 0.36683 | 0.36683 | 0.36683 | 0.0 | 19.98 Comm | 0.075941 | 0.075941 | 0.075941 | 0.0 | 4.14 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.06 Other | | 0.1701 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 352 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760460 -2158.7201 -2158.7201 1366.2726 -314.88105 92.281415 4321.4176 -2158.7201 0 760500 -2158.7887 -2158.7887 -32.615236 13.838904 38.535341 -150.21995 -2158.7887 0 760600 -2158.7946 -2158.7946 76.32504 66.464282 102.67036 59.840474 -2158.7946 0 760700 -2158.7948 -2158.7948 -0.11516045 -2.4665055 -19.794103 21.915127 -2158.7948 0 760800 -2158.7948 -2158.7948 -0.58054626 0.44769337 -1.628133 -0.56119918 -2158.7948 0 760900 -2158.7948 -2158.7948 0.26699817 -1.1433124 1.4478695 0.49643739 -2158.7948 0 761000 -2158.7948 -2158.7948 -0.082355355 -0.099914813 -0.042011123 -0.10514013 -2158.7948 0 761019 -2158.7948 -2158.7948 0.03336635 -0.031417579 0.06979347 0.06172316 -2158.7948 0 Loop time of 1.39674 on 1 procs for 559 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 = -2158.72014968 -2158.79481026 -2158.79481026 Force two-norm initial, final = 16.5622 0.000610211 Force max component initial, final = 16.249 0.000262521 Final line search alpha, max atom move = 1 0.000262521 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78275 | 0.78275 | 0.78275 | 0.0 | 56.04 Neigh | 0.459 | 0.459 | 0.459 | 0.0 | 32.86 Comm | 0.056461 | 0.056461 | 0.056461 | 0.0 | 4.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.09773 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 386 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761019 -2158.0336 -2158.0336 1069.594 -311.26919 63.800301 3456.2509 -2158.0336 0 761100 -2158.0813 -2158.0813 17.517864 11.743741 21.611245 19.198606 -2158.0813 0 761200 -2158.0823 -2158.0823 -4.5588841 9.0529282 1.8333454 -24.562926 -2158.0823 0 761300 -2158.0824 -2158.0824 -1.4217571 -0.74491465 -1.7404094 -1.7799472 -2158.0824 0 761400 -2158.0824 -2158.0824 -0.69115923 2.987412 -1.9833281 -3.0775616 -2158.0824 0 761500 -2158.0824 -2158.0824 -0.10409073 0.35274146 -0.44868804 -0.21632562 -2158.0824 0 761600 -2158.0824 -2158.0824 0.00030895524 0.00081599767 0.0022220886 -0.0021112206 -2158.0824 0 761700 -2158.0824 -2158.0824 4.3209062e-06 -1.9120429e-05 -0.00011101656 0.00014309971 -2158.0824 0 761800 -2158.0824 -2158.0824 1.5918896e-07 3.6385361e-07 4.6601993e-07 -3.5230667e-07 -2158.0824 0 761900 -2158.0824 -2158.0824 3.105809e-08 7.4410546e-08 5.3669307e-09 1.3396793e-08 -2158.0824 0 762000 -2158.0824 -2158.0824 -1.23691e-08 -1.4672591e-08 -8.5606951e-08 6.3172242e-08 -2158.0824 0 762061 -2158.0824 -2158.0824 -1.4559002e-08 -3.5421725e-08 -5.7775836e-09 -2.4776961e-09 -2158.0824 0 Loop time of 2.59521 on 1 procs for 1042 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.03361993 -2158.08235818 -2158.08235818 Force two-norm initial, final = 13.2673 1.67486e-10 Force max component initial, final = 13.0008 1.33286e-10 Final line search alpha, max atom move = 1 1.33286e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7887 | 1.7887 | 1.7887 | 0.0 | 68.92 Neigh | 0.4606 | 0.4606 | 0.4606 | 0.0 | 17.75 Comm | 0.098145 | 0.098145 | 0.098145 | 0.0 | 3.78 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.05 Other | | 0.2463 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 286 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762061 -2157.5097 -2157.5097 825.51653 -239.43569 59.599316 2656.386 -2157.5097 0 762100 -2157.5365 -2157.5365 102.66459 437.97202 -19.463976 -110.51426 -2157.5365 0 762200 -2157.5386 -2157.5386 1.371597 -1.3329961 2.6425737 2.8052134 -2157.5386 0 762300 -2157.5387 -2157.5387 -0.43241779 -0.92786628 -0.90408706 0.53469996 -2157.5387 0 762400 -2157.5387 -2157.5387 -0.18261038 2.1792722 -2.9573061 0.23020283 -2157.5387 0 762500 -2157.5387 -2157.5387 -0.1270224 -0.080907588 0.035751329 -0.33591093 -2157.5387 0 762600 -2157.5387 -2157.5387 0.21552836 0.2225973 0.28456873 0.13941904 -2157.5387 0 762700 -2157.5387 -2157.5387 0.10945737 0.55096371 0.082863982 -0.30545557 -2157.5387 0 762800 -2157.5387 -2157.5387 0.037931383 -0.0066433795 0.20443604 -0.083998507 -2157.5387 0 762900 -2157.5387 -2157.5387 0.08772884 -0.0032528842 -0.075268615 0.34170802 -2157.5387 0 763000 -2157.5387 -2157.5387 -0.019392241 -0.11045104 0.035652787 0.01662153 -2157.5387 0 763100 -2157.5387 -2157.5387 0.052993717 -0.11768259 0.21944979 0.057213946 -2157.5387 0 763200 -2157.5387 -2157.5387 -0.0028515167 -0.010588423 -0.001852179 0.0038860521 -2157.5387 0 763210 -2157.5387 -2157.5387 -0.075875412 -0.065951742 0.14804592 -0.30972041 -2157.5387 0 Loop time of 2.32567 on 1 procs for 1149 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 = -2157.50968646 -2157.5386708 -2157.5386708 Force two-norm initial, final = 10.1971 0.00131654 Force max component initial, final = 9.99519 0.00116539 Final line search alpha, max atom move = 1 0.00116539 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6244 | 1.6244 | 1.6244 | 0.0 | 69.85 Neigh | 0.36872 | 0.36872 | 0.36872 | 0.0 | 15.85 Comm | 0.099185 | 0.099185 | 0.099185 | 0.0 | 4.26 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.06 Other | | 0.2317 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 356 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763210 -2157.1423 -2157.1423 578.93895 -181.21816 53.810374 1864.2246 -2157.1423 0 763300 -2157.1565 -2157.1565 -51.084321 -58.829415 4.5395179 -98.963067 -2157.1565 0 763400 -2157.1567 -2157.1567 -1.0317848 -3.4156106 -6.5143911 6.8346472 -2157.1567 0 763500 -2157.1567 -2157.1567 2.3474592 6.7359361 -5.0156393 5.3220808 -2157.1567 0 763600 -2157.1567 -2157.1567 -1.0074342 -3.0059828 -0.83744787 0.82112803 -2157.1567 0 763700 -2157.1567 -2157.1567 0.076395 -0.18656142 0.21285443 0.20289199 -2157.1567 0 763800 -2157.1567 -2157.1567 -0.0083220544 0.017071094 -0.0060498532 -0.035987404 -2157.1567 0 763900 -2157.1567 -2157.1567 -0.0014769338 0.017127643 -0.03052631 0.0089678662 -2157.1567 0 764000 -2157.1567 -2157.1567 0.00011016251 0.0001547436 0.00014707845 2.8665463e-05 -2157.1567 0 764100 -2157.1567 -2157.1567 1.3264403e-06 8.228703e-07 1.0175771e-06 2.1388735e-06 -2157.1567 0 764200 -2157.1567 -2157.1567 -2.5786007e-07 -2.0199537e-07 -3.4671831e-07 -2.2486652e-07 -2157.1567 0 764300 -2157.1567 -2157.1567 4.0258529e-09 4.7467382e-08 9.9649357e-08 -1.3503918e-07 -2157.1567 0 764312 -2157.1567 -2157.1567 8.0355895e-11 1.1550125e-08 -1.7425143e-08 6.1160857e-09 -2157.1567 0 Loop time of 1.83385 on 1 procs for 1102 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 = -2157.1422816 -2157.15674487 -2157.15674487 Force two-norm initial, final = 7.16196 8.40971e-11 Force max component initial, final = 7.01623 6.55919e-11 Final line search alpha, max atom move = 1 6.55919e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 70.26 Neigh | 0.30341 | 0.30341 | 0.30341 | 0.0 | 16.54 Comm | 0.076059 | 0.076059 | 0.076059 | 0.0 | 4.15 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.07 Other | | 0.1645 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 320 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764312 -2156.9257 -2156.9257 338.87673 -102.88425 26.029849 1093.4846 -2156.9257 0 764400 -2156.9307 -2156.9307 -6.7760159 6.0613371 -23.633696 -2.7556885 -2156.9307 0 764500 -2156.9308 -2156.9308 -0.65970603 -0.074576292 -2.3600244 0.45548258 -2156.9308 0 764600 -2156.9308 -2156.9308 -0.25810274 0.019446823 -0.32071652 -0.47303854 -2156.9308 0 764700 -2156.9308 -2156.9308 0.26042131 0.1356509 0.17875472 0.46685831 -2156.9308 0 764800 -2156.9308 -2156.9308 0.14176086 0.15083014 0.073947867 0.20050457 -2156.9308 0 764900 -2156.9308 -2156.9308 0.046115682 0.050687708 0.045298443 0.042360894 -2156.9308 0 765000 -2156.9308 -2156.9308 0.070998086 0.173356 0.043720937 -0.0040826802 -2156.9308 0 765100 -2156.9308 -2156.9308 0.016422953 0.01961575 0.031250871 -0.0015977617 -2156.9308 0 765200 -2156.9308 -2156.9308 0.0087434661 0.016560195 0.0069386668 0.0027315364 -2156.9308 0 765300 -2156.9308 -2156.9308 0.0020729995 0.00016239249 0.001908433 0.0041481729 -2156.9308 0 765400 -2156.9308 -2156.9308 0.00088315832 0.0027747293 0.0037077995 -0.0038330539 -2156.9308 0 765485 -2156.9308 -2156.9308 3.0338453e-07 4.6854951e-06 7.6409569e-06 -1.1416298e-05 -2156.9308 0 Loop time of 1.88933 on 1 procs for 1173 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.92573649 -2156.93078975 -2156.93078975 Force two-norm initial, final = 4.19934 5.50546e-08 Force max component initial, final = 4.11618 4.29742e-08 Final line search alpha, max atom move = 1 4.29742e-08 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4161 | 1.4161 | 1.4161 | 0.0 | 74.95 Neigh | 0.22195 | 0.22195 | 0.22195 | 0.0 | 11.75 Comm | 0.075665 | 0.075665 | 0.075665 | 0.0 | 4.00 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.07 Other | | 0.174 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 220 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765485 -2156.8588 -2156.8588 116.17751 -12.508748 8.581283 352.45998 -2156.8588 0 765500 -2156.8592 -2156.8592 -43.330773 -122.24337 -3.8740001 -3.8749458 -2156.8592 0 765600 -2156.8593 -2156.8593 0.77346526 1.4292109 -1.3757608 2.2669457 -2156.8593 0 765700 -2156.8593 -2156.8593 0.2009641 0.15815387 0.14512743 0.299611 -2156.8593 0 765800 -2156.8593 -2156.8593 0.0066315663 0.0096900791 0.028845343 -0.018640723 -2156.8593 0 765900 -2156.8593 -2156.8593 0.14717974 0.13011007 0.11112489 0.20030425 -2156.8593 0 766000 -2156.8593 -2156.8593 -0.0084003773 -0.0034783847 0.031107276 -0.052830024 -2156.8593 0 766100 -2156.8593 -2156.8593 0.00078300663 0.0050720759 0.014636452 -0.017359508 -2156.8593 0 766200 -2156.8593 -2156.8593 -0.00039756677 -0.0040928258 0.0048524183 -0.0019522929 -2156.8593 0 766300 -2156.8593 -2156.8593 -0.0011184245 -0.00035646928 -0.0025096789 -0.00048912542 -2156.8593 0 766400 -2156.8593 -2156.8593 -9.9859546e-06 -9.7382996e-06 -3.0825941e-06 -1.713697e-05 -2156.8593 0 766500 -2156.8593 -2156.8593 -1.7983938e-09 1.3593969e-08 1.0470787e-08 -2.9459937e-08 -2156.8593 0 766586 -2156.8593 -2156.8593 4.4898802e-09 -4.2310565e-09 1.0279225e-08 7.4214719e-09 -2156.8593 0 Loop time of 1.77633 on 1 procs for 1101 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 = -2156.85877165 -2156.85929769 -2156.85929769 Force two-norm initial, final = 1.34818 1.08258e-10 Force max component initial, final = 1.3269 3.86992e-11 Final line search alpha, max atom move = 1 3.86992e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 75.41 Neigh | 0.18341 | 0.18341 | 0.18341 | 0.0 | 10.33 Comm | 0.072024 | 0.072024 | 0.072024 | 0.0 | 4.05 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.07 Other | | 0.1799 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 186 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766586 -2156.9398 -2156.9398 -108.5402 51.020253 -3.0964857 -373.54436 -2156.9398 0 766600 -2156.9403 -2156.9403 5.0698772 -5.1499007 4.3662495 15.993283 -2156.9403 0 766700 -2156.9405 -2156.9405 -3.8013952 -3.7063995 -6.1631679 -1.5346183 -2156.9405 0 766800 -2156.9405 -2156.9405 0.49818394 2.1577798 -0.15943269 -0.50379526 -2156.9405 0 766900 -2156.9405 -2156.9405 -1.0079082 -1.6545833 -0.51741067 -0.85173055 -2156.9405 0 767000 -2156.9405 -2156.9405 0.055644476 0.12489405 0.054875756 -0.012836378 -2156.9405 0 767053 -2156.9405 -2156.9405 -0.18686424 -0.12742989 -0.18111035 -0.25205247 -2156.9405 0 Loop time of 0.952806 on 1 procs for 467 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 = -2156.939849 -2156.94046758 -2156.94046758 Force two-norm initial, final = 1.44143 0.00154796 Force max component initial, final = 1.40632 0.000948929 Final line search alpha, max atom move = 1 0.000948929 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6038 | 0.6038 | 0.6038 | 0.0 | 63.37 Neigh | 0.22777 | 0.22777 | 0.22777 | 0.0 | 23.91 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 3.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.08369 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 187 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767053 -2157.1694 -2157.1694 -337.45437 99.667482 -24.969809 -1087.0608 -2157.1694 0 767100 -2157.1743 -2157.1743 -6.4662833 -7.1066612 -10.405976 -1.886213 -2157.1743 0 767200 -2157.1746 -2157.1746 -0.21902165 -1.8273105 0.56230803 0.60793754 -2157.1746 0 767300 -2157.1746 -2157.1746 -0.72145963 -0.68719527 -1.7981233 0.32093965 -2157.1746 0 767400 -2157.1746 -2157.1746 0.051050306 0.15524945 0.001487193 -0.003585724 -2157.1746 0 767500 -2157.1746 -2157.1746 -0.14018112 -1.095274 0.081546167 0.59318448 -2157.1746 0 767600 -2157.1746 -2157.1746 -0.098774537 0.060208585 -0.16921819 -0.18731401 -2157.1746 0 767604 -2157.1746 -2157.1746 -0.086408607 0.050301053 -0.13895182 -0.17057506 -2157.1746 0 Loop time of 1.22922 on 1 procs for 551 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 = -2157.1693587 -2157.17462864 -2157.17462864 Force two-norm initial, final = 4.17372 0.00091768 Force max component initial, final = 4.09243 0.000642158 Final line search alpha, max atom move = 1 0.000642158 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75408 | 0.75408 | 0.75408 | 0.0 | 61.35 Neigh | 0.33467 | 0.33467 | 0.33467 | 0.0 | 27.23 Comm | 0.047305 | 0.047305 | 0.047305 | 0.0 | 3.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.09238 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 262 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767604 -2157.5508 -2157.5508 -544.56956 180.25746 -41.58026 -1772.3859 -2157.5508 0 767700 -2157.5649 -2157.5649 -107.32185 -138.68158 20.460522 -203.74448 -2157.5649 0 767800 -2157.5652 -2157.5652 5.9322102 7.6015172 8.2362939 1.9588195 -2157.5652 0 767900 -2157.5652 -2157.5652 0.23907173 0.74110136 -0.58271662 0.55883045 -2157.5652 0 768000 -2157.5652 -2157.5652 -0.21870179 -1.0095618 0.39300101 -0.039544536 -2157.5652 0 768028 -2157.5652 -2157.5652 -0.33055645 -0.333547 -0.19913015 -0.45899219 -2157.5652 0 Loop time of 0.926775 on 1 procs for 424 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 = -2157.55084579 -2157.56520009 -2157.56520009 Force two-norm initial, final = 6.81194 0.00228183 Force max component initial, final = 6.67173 0.00172777 Final line search alpha, max atom move = 1 0.00172777 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51888 | 0.51888 | 0.51888 | 0.0 | 55.99 Neigh | 0.29795 | 0.29795 | 0.29795 | 0.0 | 32.15 Comm | 0.041768 | 0.041768 | 0.041768 | 0.0 | 4.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.05 Other | | 0.06759 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 296 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768028 -2158.0895 -2158.0895 -764.51934 195.63144 -36.948668 -2452.2408 -2158.0895 0 768100 -2158.1169 -2158.1169 -9.5210077 -204.35494 -13.467109 189.25903 -2158.1169 0 768200 -2158.1175 -2158.1175 31.861797 37.867093 -19.838784 77.557081 -2158.1175 0 768300 -2158.1175 -2158.1175 -3.7687167 -9.0176955 -1.8837937 -0.40466092 -2158.1175 0 768400 -2158.1175 -2158.1175 -0.09367668 -0.44764352 -0.090151965 0.25676545 -2158.1175 0 768500 -2158.1175 -2158.1175 -0.032637821 0.002671193 0.034382556 -0.13496721 -2158.1175 0 768600 -2158.1175 -2158.1175 0.14210333 0.058507415 0.061641897 0.30616067 -2158.1175 0 768700 -2158.1175 -2158.1175 0.074782832 0.068661045 0.10372289 0.051964557 -2158.1175 0 768800 -2158.1175 -2158.1175 -0.00043015785 -0.0001341345 -0.00046908305 -0.000687256 -2158.1175 0 768900 -2158.1175 -2158.1175 1.0302392e-06 -1.0054413e-05 4.9154166e-06 8.2297138e-06 -2158.1175 0 769000 -2158.1175 -2158.1175 1.1018846e-07 2.132666e-06 -7.4803376e-07 -1.0540669e-06 -2158.1175 0 769090 -2158.1175 -2158.1175 -2.0681809e-07 -3.6894239e-07 5.3201554e-08 -3.0471344e-07 -2158.1175 0 Loop time of 2.02974 on 1 procs for 1062 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 = -2158.08949406 -2158.11748091 -2158.11748091 Force two-norm initial, final = 9.40477 1.81987e-09 Force max component initial, final = 9.22926 1.38818e-09 Final line search alpha, max atom move = 1 1.38818e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 69.42 Neigh | 0.36341 | 0.36341 | 0.36341 | 0.0 | 17.90 Comm | 0.074437 | 0.074437 | 0.074437 | 0.0 | 3.67 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.06 Other | | 0.1814 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 300 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769090 -2158.7912 -2158.7912 -982.6583 242.59668 -69.140383 -3121.4312 -2158.7912 0 769100 -2158.8261 -2158.8261 1204.3693 2035.675 2202.5575 -625.12475 -2158.8261 0 769200 -2158.8371 -2158.8371 -5.2110561 -3.3967384 -4.2237395 -8.0126905 -2158.8371 0 769300 -2158.8376 -2158.8376 -9.1765154 -20.850822 -8.9870929 2.3083684 -2158.8376 0 769400 -2158.8376 -2158.8376 -1.3996406 5.3648034 -2.7404844 -6.8232407 -2158.8376 0 769500 -2158.8376 -2158.8376 -0.14954197 1.5482057 -4.8044943 2.8076627 -2158.8376 0 769600 -2158.8376 -2158.8376 0.10822773 -0.035666015 0.115855 0.24449422 -2158.8376 0 769700 -2158.8376 -2158.8376 -0.012254566 -0.016002332 -0.0096612378 -0.011100127 -2158.8376 0 769761 -2158.8376 -2158.8376 0.0098050567 0.0038977248 0.017922833 0.0075946121 -2158.8376 0 Loop time of 1.37072 on 1 procs for 671 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 = -2158.79123722 -2158.83758495 -2158.83758495 Force two-norm initial, final = 11.9695 7.51454e-05 Force max component initial, final = 11.7449 6.74185e-05 Final line search alpha, max atom move = 1 6.74185e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85118 | 0.85118 | 0.85118 | 0.0 | 62.10 Neigh | 0.3507 | 0.3507 | 0.3507 | 0.0 | 25.58 Comm | 0.05843 | 0.05843 | 0.05843 | 0.0 | 4.26 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.1095 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 336 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769761 -2159.6641 -2159.6641 -1181.472 276.45899 -74.488161 -3746.3868 -2159.6641 0 769800 -2159.7276 -2159.7276 -44.059279 -27.120978 -61.435327 -43.621533 -2159.7276 0 769900 -2159.7324 -2159.7324 141.27879 168.08797 116.68781 139.06059 -2159.7324 0 770000 -2159.7327 -2159.7327 -9.7539212 -23.695696 -2.1301611 -3.435906 -2159.7327 0 770100 -2159.7327 -2159.7327 3.0031538 -3.2240282 -0.63672053 12.87021 -2159.7327 0 770200 -2159.7327 -2159.7327 0.040685519 -0.0045210607 0.27390225 -0.14732463 -2159.7327 0 770300 -2159.7327 -2159.7327 0.27595959 0.17363561 0.51851361 0.13572955 -2159.7327 0 770400 -2159.7327 -2159.7327 0.071396256 0.038640191 0.20844341 -0.032894834 -2159.7327 0 770500 -2159.7327 -2159.7327 0.11475121 -0.10746696 0.24945625 0.20226435 -2159.7327 0 770550 -2159.7327 -2159.7327 -0.01437823 -0.011730073 -0.045951024 0.014546407 -2159.7327 0 Loop time of 1.69003 on 1 procs for 789 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 = -2159.66413028 -2159.73271303 -2159.73271303 Force two-norm initial, final = 14.3623 0.000189711 Force max component initial, final = 14.0919 0.000172785 Final line search alpha, max atom move = 1 0.000172785 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98232 | 0.98232 | 0.98232 | 0.0 | 58.12 Neigh | 0.49101 | 0.49101 | 0.49101 | 0.0 | 29.05 Comm | 0.074412 | 0.074412 | 0.074412 | 0.0 | 4.40 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1412 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 472 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770550 -2160.7126 -2160.7126 -1403.033 251.63441 -82.17333 -4378.5601 -2160.7126 0 770600 -2160.8018 -2160.8018 94.497021 13.845063 -201.70889 471.35489 -2160.8018 0 770700 -2160.8076 -2160.8076 -12.498642 -11.93444 -11.930103 -13.631384 -2160.8076 0 770800 -2160.8077 -2160.8077 -5.8127105 3.602865 -24.323838 3.2828418 -2160.8077 0 770900 -2160.8078 -2160.8078 1.4228622 5.1358381 -2.2770346 1.4097831 -2160.8078 0 771000 -2160.8078 -2160.8078 5.8568438 4.2248791 1.2454101 12.100242 -2160.8078 0 771100 -2160.8078 -2160.8078 -0.79100123 -1.1286662 -0.46226749 -0.78206997 -2160.8078 0 771200 -2160.8078 -2160.8078 -0.39667091 -0.67532894 -0.26696751 -0.2477163 -2160.8078 0 771300 -2160.8078 -2160.8078 -0.040810493 0.43625595 -0.33709804 -0.22158939 -2160.8078 0 771400 -2160.8078 -2160.8078 -0.048498598 -0.15054263 0.012301116 -0.0072542838 -2160.8078 0 771443 -2160.8078 -2160.8078 0.043719985 0.10594434 -0.0061603207 0.031375936 -2160.8078 0 Loop time of 1.85981 on 1 procs for 893 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 = -2160.71255159 -2160.80776671 -2160.80776671 Force two-norm initial, final = 16.7643 0.000442211 Force max component initial, final = 16.4636 0.000398154 Final line search alpha, max atom move = 1 0.000398154 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 59.29 Neigh | 0.52913 | 0.52913 | 0.52913 | 0.0 | 28.45 Comm | 0.081403 | 0.081403 | 0.081403 | 0.0 | 4.38 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.06 Other | | 0.1452 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 503 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771443 -2161.9371 -2161.9371 -1603.2696 208.91878 -80.596607 -4938.1311 -2161.9371 0 771500 -2162.0552 -2162.0552 92.774379 -431.08536 377.11295 332.29555 -2162.0552 0 771600 -2162.061 -2162.061 -11.160644 22.095646 -23.506568 -32.071012 -2162.061 0 771700 -2162.0612 -2162.0612 -13.464941 18.22908 -32.89549 -25.728413 -2162.0612 0 771800 -2162.0613 -2162.0613 -0.43908489 -0.97391193 -0.32807403 -0.015268709 -2162.0613 0 771900 -2162.0613 -2162.0613 -0.17149316 -0.18160079 -0.72844778 0.3955691 -2162.0613 0 772000 -2162.0613 -2162.0613 1.5496524 1.4477152 1.6970497 1.5041922 -2162.0613 0 772100 -2162.0613 -2162.0613 0.023639564 -0.0092690579 0.068778064 0.011409687 -2162.0613 0 772105 -2162.0613 -2162.0613 -0.16751044 -0.27421715 -0.17735659 -0.050957568 -2162.0613 0 Loop time of 1.77185 on 1 procs for 662 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 = -2161.93711748 -2162.06127658 -2162.06127658 Force two-norm initial, final = 18.8901 0.0013383 Force max component initial, final = 18.5593 0.00103001 Final line search alpha, max atom move = 1 0.00103001 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96889 | 0.96889 | 0.96889 | 0.0 | 54.68 Neigh | 0.60962 | 0.60962 | 0.60962 | 0.0 | 34.41 Comm | 0.068236 | 0.068236 | 0.068236 | 0.0 | 3.85 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.1242 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 474 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772105 -2163.3274 -2163.3274 -1769.506 150.77091 -69.717947 -5389.5711 -2163.3274 0 772200 -2163.4778 -2163.4778 -9.3802839 -31.913018 -12.76509 16.537256 -2163.4778 0 772300 -2163.4788 -2163.4788 6.8010149 12.717063 4.8419332 2.8440484 -2163.4788 0 772400 -2163.4789 -2163.4789 -2.4314028 0.24523502 -7.1746008 -0.36484255 -2163.4789 0 772500 -2163.4789 -2163.4789 0.43193182 -0.1700643 0.61414799 0.85171176 -2163.4789 0 772600 -2163.4789 -2163.4789 0.26597946 0.68597878 -0.14976063 0.26172022 -2163.4789 0 772700 -2163.4789 -2163.4789 -0.72050688 -0.96358644 -1.0949685 -0.10296572 -2163.4789 0 772800 -2163.4789 -2163.4789 -0.18862011 -0.044502551 -0.38138162 -0.13997616 -2163.4789 0 772900 -2163.4789 -2163.4789 0.011170087 0.004030265 -0.050831107 0.080311102 -2163.4789 0 773000 -2163.4789 -2163.4789 -0.020870366 -0.035060065 -0.056151468 0.028600433 -2163.4789 0 773100 -2163.4789 -2163.4789 -0.012661999 -0.012353757 -0.0042259359 -0.021406305 -2163.4789 0 773111 -2163.4789 -2163.4789 0.0018973505 0.0062793062 0.015560725 -0.01614798 -2163.4789 0 Loop time of 2.99137 on 1 procs for 1006 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 = -2163.32742378 -2163.47891173 -2163.47891173 Force two-norm initial, final = 20.6049 8.82613e-05 Force max component initial, final = 20.2456 6.06611e-05 Final line search alpha, max atom move = 1 6.06611e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.065 | 2.065 | 2.065 | 0.0 | 69.03 Neigh | 0.55057 | 0.55057 | 0.55057 | 0.0 | 18.41 Comm | 0.095025 | 0.095025 | 0.095025 | 0.0 | 3.18 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.04 Other | | 0.2795 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 438 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773111 -2164.8473 -2164.8473 -1878.1711 48.850435 -23.443998 -5659.9198 -2164.8473 0 773200 -2165.015 -2165.015 -189.04427 -219.32264 -57.170461 -290.6397 -2165.015 0 773300 -2165.0174 -2165.0174 -3.8185577 -3.6038123 -0.32122276 -7.5306382 -2165.0174 0 773400 -2165.0175 -2165.0175 2.2204779 4.4113507 -0.35180503 2.601888 -2165.0175 0 773500 -2165.0175 -2165.0175 -0.48812549 -0.95139967 0.06896238 -0.58193916 -2165.0175 0 773600 -2165.0175 -2165.0175 -0.17840777 -0.55153096 0.087701993 -0.071394332 -2165.0175 0 773700 -2165.0175 -2165.0175 -0.40564928 1.7155741 -0.84167168 -2.0908502 -2165.0175 0 773800 -2165.0175 -2165.0175 -0.11049478 -0.14746305 -0.091256087 -0.092765203 -2165.0175 0 773900 -2165.0175 -2165.0175 -0.054888045 -0.15266639 0.086550178 -0.098547921 -2165.0175 0 774000 -2165.0175 -2165.0175 -0.023133227 0.032488271 -0.073033061 -0.028854889 -2165.0175 0 774026 -2165.0175 -2165.0175 -0.02605471 -0.057837234 -0.0026959702 -0.017630925 -2165.0175 0 Loop time of 2.48408 on 1 procs for 915 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 = -2164.84727117 -2165.01754391 -2165.01754391 Force two-norm initial, final = 21.629 0.00024585 Force max component initial, final = 21.2496 0.000216998 Final line search alpha, max atom move = 1 0.000216998 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 52.07 Neigh | 0.80799 | 0.80799 | 0.80799 | 0.0 | 32.53 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 5.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.04 Other | | 0.2333 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 416 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774026 -2166.4206 -2166.4206 -1906.891 -129.61015 53.47651 -5644.5393 -2166.4206 0 774100 -2166.589 -2166.589 52.684219 62.214387 33.806824 62.031446 -2166.589 0 774200 -2166.5927 -2166.5927 -6.9672684 -10.56111 6.0018089 -16.342504 -2166.5927 0 774300 -2166.5929 -2166.5929 -10.388279 -0.80624939 -13.541428 -16.817159 -2166.5929 0 774400 -2166.593 -2166.593 1.0399052 -0.60414464 1.1399039 2.5839563 -2166.593 0 774500 -2166.593 -2166.593 -0.038519296 0.33329807 1.2428524 -1.6917083 -2166.593 0 774600 -2166.593 -2166.593 0.033551914 -0.030234654 0.0171176 0.1137728 -2166.593 0 774700 -2166.593 -2166.593 0.023477864 0.14110739 -0.073815489 0.0031416874 -2166.593 0 774800 -2166.593 -2166.593 -0.0093348146 0.046008935 -0.077655961 0.0036425821 -2166.593 0 774900 -2166.593 -2166.593 -0.041559583 -0.02087689 0.016721608 -0.12052347 -2166.593 0 775000 -2166.593 -2166.593 -0.0044389615 0.022270159 -0.016904883 -0.01868216 -2166.593 0 775100 -2166.593 -2166.593 -0.026884494 -0.02843688 -0.029589648 -0.022626954 -2166.593 0 775200 -2166.593 -2166.593 8.7218778e-05 -0.00024656892 0.00040732514 0.00010090011 -2166.593 0 775300 -2166.593 -2166.593 -3.155812e-07 -3.8444141e-07 -2.8508465e-07 -2.7721755e-07 -2166.593 0 775346 -2166.593 -2166.593 -9.8048667e-08 -2.2461138e-08 -5.9026293e-08 -2.1265857e-07 -2166.593 0 Loop time of 3.96519 on 1 procs for 1320 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 = -2166.42061953 -2166.59297149 -2166.59297149 Force two-norm initial, final = 21.5749 8.8173e-10 Force max component initial, final = 21.18 7.9802e-10 Final line search alpha, max atom move = 1 7.9802e-10 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5833 | 2.5833 | 2.5833 | 0.0 | 65.15 Neigh | 0.88395 | 0.88395 | 0.88395 | 0.0 | 22.29 Comm | 0.21161 | 0.21161 | 0.21161 | 0.0 | 5.34 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.01 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.04 Other | | 0.2843 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 446 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775346 -2167.9189 -2167.9189 -1786.5908 -350.3452 172.98721 -5182.4145 -2167.9189 0 775400 -2168.0567 -2168.0567 34.442721 2.9785424 7.284399 93.065223 -2168.0567 0 775500 -2168.0659 -2168.0659 -66.810101 -110.23037 -85.220985 -4.9789462 -2168.0659 0 775600 -2168.0661 -2168.0661 23.692023 2.4015595 15.177904 53.496605 -2168.0661 0 775700 -2168.0661 -2168.0661 0.38545401 0.22209492 0.53958978 0.39467734 -2168.0661 0 775800 -2168.0661 -2168.0661 2.0972882 -1.0340911 10.25162 -2.9256641 -2168.0661 0 775900 -2168.0661 -2168.0661 0.013465687 0.05751682 -0.13944188 0.12232212 -2168.0661 0 776000 -2168.0661 -2168.0661 -0.12676716 0.12414273 -0.44383755 -0.060606642 -2168.0661 0 776100 -2168.0661 -2168.0661 -0.0008504172 0.00019344426 -0.00090321916 -0.0018414767 -2168.0661 0 776135 -2168.0661 -2168.0661 -0.00026274204 -0.00015156834 -0.00019425683 -0.00044240095 -2168.0661 0 Loop time of 2.02782 on 1 procs for 789 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 = -2167.91894571 -2168.0661273 -2168.0661273 Force two-norm initial, final = 19.8574 2.41319e-06 Force max component initial, final = 19.4354 1.65926e-06 Final line search alpha, max atom move = 1 1.65926e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1986 | 1.1986 | 1.1986 | 0.0 | 59.11 Neigh | 0.5592 | 0.5592 | 0.5592 | 0.0 | 27.58 Comm | 0.07811 | 0.07811 | 0.07811 | 0.0 | 3.85 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.05 Other | | 0.1907 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 428 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776135 -2169.1532 -2169.1532 -1457.6278 -604.06291 361.86038 -4130.6808 -2169.1532 0 776200 -2169.2414 -2169.2414 78.838623 136.47376 164.88076 -64.838655 -2169.2414 0 776300 -2169.2455 -2169.2455 -16.884879 -33.063743 26.970886 -44.561781 -2169.2455 0 776400 -2169.2458 -2169.2458 5.4026208 5.9793639 3.396314 6.8321846 -2169.2458 0 776500 -2169.2458 -2169.2458 -4.0600822 -9.0627088 -10.510941 7.3934031 -2169.2458 0 776600 -2169.2458 -2169.2458 -0.24135691 -0.1162345 -0.30871049 -0.29912572 -2169.2458 0 776700 -2169.2458 -2169.2458 0.41477427 1.6871973 -1.8004436 1.3575691 -2169.2458 0 776800 -2169.2458 -2169.2458 -3.0702516 -7.6789894 -3.8059658 2.2742005 -2169.2458 0 776900 -2169.2458 -2169.2458 -0.037980495 -0.032247213 -0.073897829 -0.0077964415 -2169.2458 0 776976 -2169.2458 -2169.2458 0.00021351217 -0.00031734793 0.00038252103 0.00057536339 -2169.2458 0 Loop time of 3.00702 on 1 procs for 841 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 = -2169.15315145 -2169.24583442 -2169.24583442 Force two-norm initial, final = 16.0045 4.31606e-06 Force max component initial, final = 15.4835 2.15688e-06 Final line search alpha, max atom move = 1 2.15688e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 61.02 Neigh | 0.75125 | 0.75125 | 0.75125 | 0.0 | 24.98 Comm | 0.16681 | 0.16681 | 0.16681 | 0.0 | 5.55 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.04 Other | | 0.2527 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 452 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776976 -2169.9088 -2169.9088 -878.41793 -814.219 627.87409 -2448.9089 -2169.9088 0 777000 -2169.9375 -2169.9375 251.69992 -228.94117 228.89431 755.14662 -2169.9375 0 777100 -2169.9408 -2169.9408 132.706 21.304949 138.10521 238.70783 -2169.9408 0 777200 -2169.941 -2169.941 1.1193613 1.9808696 0.23680137 1.1404129 -2169.941 0 777300 -2169.941 -2169.941 5.95662 1.9959752 11.004075 4.86981 -2169.941 0 777400 -2169.941 -2169.941 0.04114463 0.070565401 -0.01242704 0.065295528 -2169.941 0 777500 -2169.941 -2169.941 -0.055318305 0.087329895 -0.29246247 0.039177661 -2169.941 0 777596 -2169.941 -2169.941 -0.075736487 -0.14121635 0.028503405 -0.11449652 -2169.941 0 Loop time of 2.20662 on 1 procs for 620 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 = -2169.90883991 -2169.94097553 -2169.94097553 Force two-norm initial, final = 10.122 0.000714367 Force max component initial, final = 9.1761 0.000529056 Final line search alpha, max atom move = 1 0.000529056 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 60.17 Neigh | 0.5551 | 0.5551 | 0.5551 | 0.0 | 25.16 Comm | 0.089 | 0.089 | 0.089 | 0.0 | 4.03 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.234 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 308 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777596 -2170.0599 -2170.0599 -158.59425 -989.1903 896.12957 -382.72202 -2170.0599 0 777600 -2170.0606 -2170.0606 190.74356 133.80879 281.77766 156.64424 -2170.0606 0 777700 -2170.0613 -2170.0613 1.2948466 -8.4748826 3.2156261 9.1437964 -2170.0613 0 777800 -2170.0613 -2170.0613 0.32291958 0.35099899 0.77503913 -0.15727939 -2170.0613 0 777900 -2170.0613 -2170.0613 0.1495239 0.044069738 0.40381693 0.00068503528 -2170.0613 0 778000 -2170.0613 -2170.0613 -0.025364564 0.097089618 -0.046674815 -0.1265085 -2170.0613 0 778100 -2170.0613 -2170.0613 0.008543536 -0.035560034 0.015479702 0.045710941 -2170.0613 0 778200 -2170.0613 -2170.0613 0.020425347 -0.038541723 0.078396841 0.021420922 -2170.0613 0 778291 -2170.0613 -2170.0613 0.016686379 0.0074069126 0.068028236 -0.025376012 -2170.0613 0 Loop time of 1.82488 on 1 procs for 695 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.05994674 -2170.06127538 -2170.06127538 Force two-norm initial, final = 5.21061 0.000320118 Force max component initial, final = 3.70571 0.000254799 Final line search alpha, max atom move = 1 0.000254799 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 73.27 Neigh | 0.17441 | 0.17441 | 0.17441 | 0.0 | 9.56 Comm | 0.066765 | 0.066765 | 0.066765 | 0.0 | 3.66 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.04 Other | | 0.2457 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778291 -2169.6531 -2169.6531 495.36953 -1090.0207 1054.0427 1522.0865 -2169.6531 0 778300 -2169.6618 -2169.6618 59.851196 73.624008 51.578536 54.351045 -2169.6618 0 778400 -2169.6653 -2169.6653 -8.2979013 -5.8131668 -0.79192516 -18.288612 -2169.6653 0 778500 -2169.6653 -2169.6653 0.70489228 1.9017138 2.562491 -2.349528 -2169.6653 0 778600 -2169.6653 -2169.6653 0.36510021 1.2684772 0.507554 -0.68073054 -2169.6653 0 778700 -2169.6653 -2169.6653 -0.79561861 -0.53730371 -0.83999976 -1.0095524 -2169.6653 0 778800 -2169.6653 -2169.6653 0.29847888 0.46271876 0.12001231 0.31270557 -2169.6653 0 778900 -2169.6653 -2169.6653 -0.21752649 -0.062979497 -0.34031719 -0.24928277 -2169.6653 0 778949 -2169.6653 -2169.6653 -0.11527336 -0.15399597 -0.26614589 0.074321762 -2169.6653 0 Loop time of 1.47638 on 1 procs for 658 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 = -2169.65306266 -2169.66531069 -2169.66531069 Force two-norm initial, final = 8.1326 0.00123739 Force max component initial, final = 5.70184 0.000996952 Final line search alpha, max atom move = 1 0.000996952 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9256 | 0.9256 | 0.9256 | 0.0 | 62.69 Neigh | 0.37506 | 0.37506 | 0.37506 | 0.0 | 25.40 Comm | 0.059598 | 0.059598 | 0.059598 | 0.0 | 4.04 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.1153 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 256 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778949 -2168.8801 -2168.8801 1005.5057 -1015.6856 1127.5377 2904.665 -2168.8801 0 779000 -2168.9188 -2168.9188 -268.09998 -380.11878 -3.4510062 -420.73017 -2168.9188 0 779100 -2168.921 -2168.921 3.0222102 -2.2744007 9.7132646 1.6277667 -2168.921 0 779200 -2168.921 -2168.921 0.48962545 1.0519291 -1.6026608 2.019608 -2168.921 0 779300 -2168.921 -2168.921 -2.5884543 -1.5389779 -3.7586148 -2.4677703 -2168.921 0 779400 -2168.921 -2168.921 0.031745468 0.066810245 0.0436195 -0.015193342 -2168.921 0 779500 -2168.921 -2168.921 -0.0060513391 0.0049934395 -0.023256435 0.00010897847 -2168.921 0 779600 -2168.921 -2168.921 -0.0019559773 -0.0019372717 0.0043991344 -0.0083297945 -2168.921 0 779675 -2168.921 -2168.921 -0.003343048 0.010343071 -0.005757359 -0.014614856 -2168.921 0 Loop time of 2.41156 on 1 procs for 726 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.88012258 -2168.92101697 -2168.92101697 Force two-norm initial, final = 12.4776 7.2181e-05 Force max component initial, final = 10.8823 5.47509e-05 Final line search alpha, max atom move = 1 5.47509e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6566 | 1.6566 | 1.6566 | 0.0 | 68.69 Neigh | 0.50206 | 0.50206 | 0.50206 | 0.0 | 20.82 Comm | 0.083962 | 0.083962 | 0.083962 | 0.0 | 3.48 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.03 Other | | 0.168 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779675 -2167.9561 -2167.9561 1288.6159 -914.14865 1087.7318 3692.2645 -2167.9561 0 779700 -2168.0108 -2168.0108 -459.4043 -607.58444 194.72405 -965.35252 -2168.0108 0 779800 -2168.0171 -2168.0171 -47.639946 16.346448 -174.05456 14.788278 -2168.0171 0 779900 -2168.0172 -2168.0172 -0.64781115 -2.5236914 3.8651566 -3.2848987 -2168.0172 0 780000 -2168.0172 -2168.0172 1.9034218 6.618199 -1.9356663 1.0277326 -2168.0172 0 780100 -2168.0172 -2168.0172 -0.6443782 0.39602387 -3.0284486 0.6992901 -2168.0172 0 780200 -2168.0172 -2168.0172 -0.17331768 -0.15104128 0.014104066 -0.38301581 -2168.0172 0 780300 -2168.0172 -2168.0172 0.0094090661 -0.10100929 0.23419286 -0.10495637 -2168.0172 0 780400 -2168.0172 -2168.0172 0.0098893756 -0.045387 0.11002545 -0.034970328 -2168.0172 0 780500 -2168.0172 -2168.0172 0.00030842128 0.00072309785 2.5269703e-06 0.00019963902 -2168.0172 0 780600 -2168.0172 -2168.0172 0.0002082426 0.00029123217 0.00013863958 0.00019485606 -2168.0172 0 780700 -2168.0172 -2168.0172 0.00036221789 0.00028647 0.00048812039 0.00031206329 -2168.0172 0 780800 -2168.0172 -2168.0172 -1.6787076e-06 -3.6241472e-06 -3.9403891e-06 2.5284135e-06 -2168.0172 0 780888 -2168.0172 -2168.0172 -4.285356e-08 8.253063e-09 -8.7993949e-08 -4.8819793e-08 -2168.0172 0 Loop time of 3.02461 on 1 procs for 1213 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 = -2167.95605171 -2168.01724916 -2168.01724916 Force two-norm initial, final = 15.0762 3.89063e-10 Force max component initial, final = 13.8361 3.29804e-10 Final line search alpha, max atom move = 1 3.29804e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1279 | 2.1279 | 2.1279 | 0.0 | 70.35 Neigh | 0.50234 | 0.50234 | 0.50234 | 0.0 | 16.61 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 3.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.05 Other | | 0.29 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 384 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780888 -2167.0358 -2167.0358 1306.4546 -798.98351 962.71801 3755.6292 -2167.0358 0 780900 -2167.0866 -2167.0866 -408.72603 -538.0635 -283.15055 -404.96403 -2167.0866 0 781000 -2167.0988 -2167.0988 -84.993574 -75.409716 4.3498902 -183.9209 -2167.0988 0 781100 -2167.0994 -2167.0994 -43.77125 -10.284345 -40.825159 -80.204247 -2167.0994 0 781200 -2167.0994 -2167.0994 -1.1250854 0.92327802 -2.5312799 -1.7672544 -2167.0994 0 781300 -2167.0994 -2167.0994 -1.085909 0.70771064 -3.1384774 -0.82696038 -2167.0994 0 781400 -2167.0994 -2167.0994 -0.18073509 -0.18255226 0.30702462 -0.66667764 -2167.0994 0 781500 -2167.0994 -2167.0994 -0.014826136 -0.028587299 0.0061523232 -0.022043432 -2167.0994 0 781522 -2167.0994 -2167.0994 -0.039946938 -0.083136853 0.014641923 -0.051345883 -2167.0994 0 Loop time of 2.08938 on 1 procs for 634 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.03583957 -2167.09938683 -2167.09938683 Force two-norm initial, final = 15.0984 0.000376231 Force max component initial, final = 14.0777 0.000311767 Final line search alpha, max atom move = 1 0.000311767 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 54.95 Neigh | 0.7001 | 0.7001 | 0.7001 | 0.0 | 33.51 Comm | 0.077691 | 0.077691 | 0.077691 | 0.0 | 3.72 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.03 Other | | 0.1626 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 362 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781522 -2166.2102 -2166.2102 1188.1001 -673.61318 807.79769 3430.1157 -2166.2102 0 781600 -2166.2615 -2166.2615 -72.891001 -182.58004 -84.566568 48.473607 -2166.2615 0 781700 -2166.2627 -2166.2627 -5.7819463 -2.0779981 -2.805237 -12.462604 -2166.2627 0 781800 -2166.2628 -2166.2628 1.6575726 -3.3989733 -1.9301681 10.301859 -2166.2628 0 781900 -2166.2628 -2166.2628 -0.99376434 -1.2243829 -1.8027164 0.045806319 -2166.2628 0 781968 -2166.2628 -2166.2628 0.18112155 0.27221294 0.18856121 0.082590494 -2166.2628 0 Loop time of 1.78261 on 1 procs for 446 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 = -2166.21020337 -2166.26279403 -2166.26279403 Force two-norm initial, final = 13.6903 0.00136896 Force max component initial, final = 12.8615 0.00102106 Final line search alpha, max atom move = 1 0.00102106 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 58.90 Neigh | 0.48672 | 0.48672 | 0.48672 | 0.0 | 27.30 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 5.86 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.03 Other | | 0.1409 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 348 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781968 -2165.5235 -2165.5235 1015.1105 -516.17154 652.59466 2908.9083 -2165.5235 0 782000 -2165.5573 -2165.5573 20.356449 8.0968689 85.77188 -32.799401 -2165.5573 0 782100 -2165.5608 -2165.5608 -2.1560892 22.003236 5.9472158 -34.418719 -2165.5608 0 782200 -2165.5609 -2165.5609 10.627242 15.026813 8.7826087 8.0723057 -2165.5609 0 782300 -2165.5609 -2165.5609 -2.0515159 -4.2251075 -0.93496754 -0.99447252 -2165.5609 0 782400 -2165.5609 -2165.5609 2.1072706 3.4586722 1.2707355 1.5924041 -2165.5609 0 782500 -2165.5609 -2165.5609 0.026454614 -0.053694663 0.087093195 0.045965309 -2165.5609 0 782600 -2165.5609 -2165.5609 -0.067063881 -0.00058764903 -0.27635993 0.075755942 -2165.5609 0 782700 -2165.5609 -2165.5609 -0.018087123 -0.092225678 -0.22699057 0.26495488 -2165.5609 0 782800 -2165.5609 -2165.5609 0.0012761141 -0.0043286897 0.0093648353 -0.0012078033 -2165.5609 0 782900 -2165.5609 -2165.5609 -0.00073238348 -0.00073637686 -0.0007175239 -0.00074324969 -2165.5609 0 783000 -2165.5609 -2165.5609 3.4539527e-05 4.8540261e-05 8.3943244e-05 -2.8864923e-05 -2165.5609 0 783100 -2165.5609 -2165.5609 -1.8649441e-07 4.5139761e-09 -3.4297623e-07 -2.2102099e-07 -2165.5609 0 783114 -2165.5609 -2165.5609 4.562917e-08 8.6763909e-08 1.3924864e-07 -8.9125037e-08 -2165.5609 0 Loop time of 3.33658 on 1 procs for 1146 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.52345077 -2165.5609163 -2165.5609163 Force two-norm initial, final = 11.5448 7.84387e-10 Force max component initial, final = 10.9102 5.2238e-10 Final line search alpha, max atom move = 1 5.2238e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5154 | 2.5154 | 2.5154 | 0.0 | 75.39 Neigh | 0.38807 | 0.38807 | 0.38807 | 0.0 | 11.63 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 4.47 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.04 Other | | 0.2826 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 320 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783114 -2165.001 -2165.001 782.8441 -384.227 488.54824 2244.211 -2165.001 0 783200 -2165.0227 -2165.0227 -78.843148 -165.67286 -65.825152 -5.0314338 -2165.0227 0 783300 -2165.0232 -2165.0232 0.90046389 0.35169821 2.0873976 0.26229589 -2165.0232 0 783400 -2165.0232 -2165.0232 0.20186831 0.081998285 0.069202992 0.45440366 -2165.0232 0 783500 -2165.0232 -2165.0232 0.51663713 1.0446191 0.71917452 -0.21388229 -2165.0232 0 783600 -2165.0232 -2165.0232 -0.74703043 -0.18559759 -1.0885537 -0.96693999 -2165.0232 0 783700 -2165.0232 -2165.0232 0.015046827 0.030805137 -0.0049995596 0.019334905 -2165.0232 0 783724 -2165.0232 -2165.0232 0.012136785 -0.0084950933 0.0051211697 0.03978428 -2165.0232 0 Loop time of 1.7631 on 1 procs for 610 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 = -2165.00095146 -2165.02319143 -2165.02319143 Force two-norm initial, final = 8.88475 0.000248016 Force max component initial, final = 8.41927 0.00014925 Final line search alpha, max atom move = 1 0.00014925 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 65.22 Neigh | 0.35505 | 0.35505 | 0.35505 | 0.0 | 20.14 Comm | 0.076864 | 0.076864 | 0.076864 | 0.0 | 4.36 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.1805 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 296 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783724 -2164.653 -2164.653 507.84872 -279.03769 317.7429 1484.841 -2164.653 0 783800 -2164.6627 -2164.6627 -58.468963 -40.461125 -186.29356 51.347798 -2164.6627 0 783900 -2164.663 -2164.663 -5.4158133 -7.9170116 -8.2277772 -0.10265118 -2164.663 0 784000 -2164.663 -2164.663 -0.61756576 -0.15814156 -1.003633 -0.69092275 -2164.663 0 784100 -2164.663 -2164.663 -1.4975448 -0.40279441 -1.5972633 -2.4925769 -2164.663 0 784200 -2164.663 -2164.663 -1.2335872 -0.83649273 -1.2681627 -1.5961062 -2164.663 0 784289 -2164.663 -2164.663 0.00070313997 0.0011517217 -0.0011938682 0.0021515665 -2164.663 0 Loop time of 1.60153 on 1 procs for 565 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 = -2164.65304946 -2164.66300794 -2164.66300794 Force two-norm initial, final = 5.89181 1.32852e-05 Force max component initial, final = 5.57154 8.07319e-06 Final line search alpha, max atom move = 1 8.07319e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87553 | 0.87553 | 0.87553 | 0.0 | 54.67 Neigh | 0.45845 | 0.45845 | 0.45845 | 0.0 | 28.63 Comm | 0.11681 | 0.11681 | 0.11681 | 0.0 | 7.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.04 Other | | 0.15 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 270 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784289 -2164.4842 -2164.4842 255.1374 -117.89332 150.69531 732.61021 -2164.4842 0 784300 -2164.486 -2164.486 -412.44692 -557.16357 -460.46553 -219.71166 -2164.486 0 784400 -2164.4866 -2164.4866 -15.774144 -13.50501 -27.730536 -6.0868872 -2164.4866 0 784500 -2164.4866 -2164.4866 2.681211 2.2462878 1.7369573 4.060388 -2164.4866 0 784600 -2164.4866 -2164.4866 0.27929681 0.26277632 0.19969566 0.37541845 -2164.4866 0 784700 -2164.4866 -2164.4866 -0.21390547 -0.26938491 -0.078677601 -0.29365388 -2164.4866 0 784800 -2164.4866 -2164.4866 -0.020812104 -0.018561903 -0.025051572 -0.018822837 -2164.4866 0 784900 -2164.4866 -2164.4866 -0.0035307424 -0.0028233553 -0.0070506949 -0.00071817712 -2164.4866 0 785000 -2164.4866 -2164.4866 -9.2188924e-05 0.00012571672 -0.00046559877 6.3315276e-05 -2164.4866 0 785100 -2164.4866 -2164.4866 -1.7806043e-06 9.5343531e-07 -8.7164749e-06 2.4212267e-06 -2164.4866 0 785200 -2164.4866 -2164.4866 5.4349525e-07 4.2407661e-07 1.4271738e-07 1.0636918e-06 -2164.4866 0 785220 -2164.4866 -2164.4866 1.6537404e-08 1.0768412e-07 -1.2464567e-07 6.6573761e-08 -2164.4866 0 Loop time of 2.99144 on 1 procs for 931 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 = -2164.48417495 -2164.4866193 -2164.4866193 Force two-norm initial, final = 2.88982 1.08033e-09 Force max component initial, final = 2.74932 4.67794e-10 Final line search alpha, max atom move = 1 4.67794e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 71.16 Neigh | 0.4136 | 0.4136 | 0.4136 | 0.0 | 13.83 Comm | 0.091453 | 0.091453 | 0.091453 | 0.0 | 3.06 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.03 Other | | 0.3564 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785220 -2164.4946 -2164.4946 -9.0191034 4.3847615 -4.8128391 -26.629233 -2164.4946 0 785300 -2164.4946 -2164.4946 -0.26997955 -0.56504294 -0.38542461 0.1405289 -2164.4946 0 785400 -2164.4946 -2164.4946 -0.058922996 -0.18552295 0.02965201 -0.020898046 -2164.4946 0 785500 -2164.4946 -2164.4946 -0.021483562 -0.035675809 0.0041405711 -0.032915449 -2164.4946 0 785600 -2164.4946 -2164.4946 -0.0096603389 -0.020056674 -0.0036430451 -0.0052812981 -2164.4946 0 785662 -2164.4946 -2164.4946 -0.0055264285 -0.011944772 0.017583436 -0.022217949 -2164.4946 0 Loop time of 1.26323 on 1 procs for 442 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 = -2164.49458196 -2164.49458484 -2164.49458484 Force two-norm initial, final = 0.104306 0.000123465 Force max component initial, final = 0.0999399 8.33843e-05 Final line search alpha, max atom move = 1 8.33843e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 83.57 Neigh | 0.061612 | 0.061612 | 0.061612 | 0.0 | 4.88 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 1.89 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.1215 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785662 -2164.6848 -2164.6848 -271.60834 126.73533 -160.39015 -781.17021 -2164.6848 0 785700 -2164.6873 -2164.6873 -6.5032037 -21.858525 0.63085713 1.7180567 -2164.6873 0 785800 -2164.6876 -2164.6876 -9.5940163 -10.000126 -21.476896 2.6949722 -2164.6876 0 785900 -2164.6876 -2164.6876 -8.5501724 -4.7974795 -14.192659 -6.6603786 -2164.6876 0 786000 -2164.6876 -2164.6876 0.24554783 0.21263002 0.91894562 -0.39493216 -2164.6876 0 786100 -2164.6876 -2164.6876 0.029028255 0.009680313 0.5121764 -0.43477195 -2164.6876 0 786200 -2164.6876 -2164.6876 0.057341563 -0.085769916 0.17362684 0.084167763 -2164.6876 0 786300 -2164.6876 -2164.6876 0.22438148 0.42712037 0.13105438 0.1149697 -2164.6876 0 786400 -2164.6876 -2164.6876 -0.17119872 -0.14050613 -0.17381441 -0.19927562 -2164.6876 0 786500 -2164.6876 -2164.6876 -0.0028045163 -0.043817684 0.013305622 0.022098513 -2164.6876 0 786600 -2164.6876 -2164.6876 0.002229821 -0.0078365795 0.0043784747 0.010147568 -2164.6876 0 786700 -2164.6876 -2164.6876 -0.00047658819 0.0020436925 -0.0041602832 0.00068682614 -2164.6876 0 786800 -2164.6876 -2164.6876 -1.0686539e-05 5.1678781e-05 -7.0550807e-05 -1.3187591e-05 -2164.6876 0 786814 -2164.6876 -2164.6876 -2.3397265e-06 -1.5318018e-05 -3.373576e-06 1.1672414e-05 -2164.6876 0 Loop time of 2.92128 on 1 procs for 1152 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 = -2164.68479763 -2164.68756993 -2164.68756993 Force two-norm initial, final = 3.0793 1.91322e-07 Force max component initial, final = 2.93174 5.74838e-08 Final line search alpha, max atom move = 1 5.74838e-08 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.086 | 2.086 | 2.086 | 0.0 | 71.41 Neigh | 0.48351 | 0.48351 | 0.48351 | 0.0 | 16.55 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 4.44 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.04 Other | | 0.2205 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 270 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786814 -2165.0539 -2165.0539 -477.01084 280.20983 -273.39115 -1437.8512 -2165.0539 0 786900 -2165.0639 -2165.0639 8.1227888 -8.0958081 15.524487 16.939687 -2165.0639 0 787000 -2165.0641 -2165.0641 1.8677549 2.4361781 2.7718044 0.39528206 -2165.0641 0 787100 -2165.0641 -2165.0641 -0.34712127 0.89366655 -1.871896 -0.063134368 -2165.0641 0 787200 -2165.0641 -2165.0641 0.27073782 0.63557532 0.30876077 -0.13212263 -2165.0641 0 787300 -2165.0641 -2165.0641 0.055504385 -0.0082731734 0.055737067 0.11904926 -2165.0641 0 787400 -2165.0641 -2165.0641 0.058249366 -0.023162009 0.087738668 0.11017144 -2165.0641 0 787500 -2165.0641 -2165.0641 0.031449649 0.074626831 -0.0059068263 0.025628943 -2165.0641 0 787600 -2165.0641 -2165.0641 0.10901984 0.054764115 0.33322418 -0.060928771 -2165.0641 0 787637 -2165.0641 -2165.0641 -0.002370965 -0.015887869 0.0042282663 0.0045467079 -2165.0641 0 Loop time of 1.97316 on 1 procs for 823 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 = -2165.05393249 -2165.06406395 -2165.06406395 Force two-norm initial, final = 5.68969 0.000154563 Force max component initial, final = 5.39588 5.96137e-05 Final line search alpha, max atom move = 1 5.96137e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 63.61 Neigh | 0.41472 | 0.41472 | 0.41472 | 0.0 | 21.02 Comm | 0.077239 | 0.077239 | 0.077239 | 0.0 | 3.91 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.2249 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 294 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787637 -2165.596 -2165.596 -730.5875 370.89208 -448.75155 -2113.903 -2165.596 0 787700 -2165.617 -2165.617 -45.897465 -74.710423 -64.101865 1.1198922 -2165.617 0 787800 -2165.6178 -2165.6178 1.0407986 -2.5685336 7.5194826 -1.828553 -2165.6178 0 787900 -2165.6179 -2165.6179 0.14907926 -0.82650057 2.8382287 -1.5644903 -2165.6179 0 788000 -2165.6179 -2165.6179 0.42879002 1.2325318 0.99659329 -0.94275501 -2165.6179 0 788100 -2165.6179 -2165.6179 -0.024140371 -0.27792202 0.21532931 -0.0098284028 -2165.6179 0 788200 -2165.6179 -2165.6179 -0.11995018 -0.12335453 -0.17473215 -0.061763862 -2165.6179 0 788300 -2165.6179 -2165.6179 0.032470121 -0.12075 0.13400037 0.08415999 -2165.6179 0 788400 -2165.6179 -2165.6179 0.00086825442 0.00052674835 0.0011944652 0.00088354969 -2165.6179 0 788500 -2165.6179 -2165.6179 0.00018046628 -3.7749638e-05 0.00035699079 0.00022215769 -2165.6179 0 788518 -2165.6179 -2165.6179 4.0766041e-06 -9.7950639e-06 -6.9002128e-06 2.8925089e-05 -2165.6179 0 Loop time of 1.84153 on 1 procs for 881 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 = -2165.59598147 -2165.61787422 -2165.61787422 Force two-norm initial, final = 8.36722 2.60584e-07 Force max component initial, final = 7.9319 1.08536e-07 Final line search alpha, max atom move = 1 1.08536e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 59.43 Neigh | 0.50218 | 0.50218 | 0.50218 | 0.0 | 27.27 Comm | 0.077787 | 0.077787 | 0.077787 | 0.0 | 4.22 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.06 Other | | 0.1659 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 440 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788518 -2166.2972 -2166.2972 -942.29382 488.27194 -614.14955 -2701.0038 -2166.2972 0 788600 -2166.3321 -2166.3321 -2.2367961 -2.1691564 -45.484088 40.942856 -2166.3321 0 788700 -2166.3334 -2166.3334 -1.7105394 -6.248189 2.1545805 -1.0380098 -2166.3334 0 788800 -2166.3334 -2166.3334 -0.27159836 0.14749143 -0.048368293 -0.91391821 -2166.3334 0 788900 -2166.3334 -2166.3334 -0.01535322 -0.83721362 -0.66376957 1.4549235 -2166.3334 0 789000 -2166.3334 -2166.3334 -0.10286412 -0.20911444 -0.13049173 0.031013805 -2166.3334 0 789100 -2166.3334 -2166.3334 0.15256961 0.15597964 0.035615449 0.26611374 -2166.3334 0 789200 -2166.3334 -2166.3334 0.016815507 0.08890476 -0.037704684 -0.00075355407 -2166.3334 0 789300 -2166.3334 -2166.3334 0.013524035 0.010765643 0.024939668 0.0048667944 -2166.3334 0 789400 -2166.3334 -2166.3334 0.00027275835 0.00063485486 -0.00039604392 0.00057946411 -2166.3334 0 789500 -2166.3334 -2166.3334 3.1449188e-06 2.6672841e-06 8.3315892e-06 -1.5641169e-06 -2166.3334 0 789517 -2166.3334 -2166.3334 -7.5993708e-07 -8.4045173e-07 4.5315034e-06 -5.9708629e-06 -2166.3334 0 Loop time of 1.7939 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.29720279 -2166.33339297 -2166.33339297 Force two-norm initial, final = 10.7297 3.7517e-08 Force max component initial, final = 10.1329 2.24004e-08 Final line search alpha, max atom move = 1 2.24004e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 68.29 Neigh | 0.33084 | 0.33084 | 0.33084 | 0.0 | 18.44 Comm | 0.074536 | 0.074536 | 0.074536 | 0.0 | 4.15 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.06 Other | | 0.1621 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 322 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789517 -2167.1314 -2167.1314 -1090.8529 581.75611 -739.37922 -3114.9355 -2167.1314 0 789600 -2167.1797 -2167.1797 -41.650223 48.550578 -68.977238 -104.52401 -2167.1797 0 789700 -2167.1812 -2167.1812 -10.17892 9.2429534 -24.396614 -15.383101 -2167.1812 0 789800 -2167.1813 -2167.1813 -2.489315 2.5490745 -2.3261478 -7.6908717 -2167.1813 0 789900 -2167.1813 -2167.1813 1.9819587 0.85494932 1.0774599 4.013467 -2167.1813 0 790000 -2167.1813 -2167.1813 -4.2456452 -5.7868996 3.3990279 -10.349064 -2167.1813 0 790100 -2167.1813 -2167.1813 -0.017207106 -0.017601251 -0.020884362 -0.013135704 -2167.1813 0 790200 -2167.1813 -2167.1813 -0.0014880028 0.056817393 -0.1424944 0.081212999 -2167.1813 0 790235 -2167.1813 -2167.1813 0.039196224 -0.14692024 0.036122292 0.22838661 -2167.1813 0 Loop time of 1.53421 on 1 procs for 718 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 = -2167.13135326 -2167.18129751 -2167.18129751 Force two-norm initial, final = 12.4151 0.00103195 Force max component initial, final = 11.6828 0.000856615 Final line search alpha, max atom move = 1 0.000856615 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89537 | 0.89537 | 0.89537 | 0.0 | 58.36 Neigh | 0.44192 | 0.44192 | 0.44192 | 0.0 | 28.80 Comm | 0.067129 | 0.067129 | 0.067129 | 0.0 | 4.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1288 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 428 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790235 -2168.0475 -2168.0475 -1161.1743 713.95192 -855.08376 -3342.391 -2168.0475 0 790300 -2168.1043 -2168.1043 135.81466 -274.83113 556.62048 125.65462 -2168.1043 0 790400 -2168.1058 -2168.1058 9.4028901 -58.738715 23.982046 62.965339 -2168.1058 0 790500 -2168.106 -2168.106 -1.4791337 -5.6598917 -3.8063523 5.0288428 -2168.106 0 790600 -2168.106 -2168.106 -8.6935256 -16.532324 -3.5511076 -5.9971451 -2168.106 0 790700 -2168.106 -2168.106 0.38371149 0.46735761 -0.089729674 0.77350654 -2168.106 0 790800 -2168.106 -2168.106 0.55801529 0.48213158 0.48655968 0.70535461 -2168.106 0 790900 -2168.106 -2168.106 -0.11405505 0.020800477 -0.16665466 -0.19631097 -2168.106 0 791000 -2168.106 -2168.106 0.019930258 0.0086580767 -0.013366228 0.064498925 -2168.106 0 791100 -2168.106 -2168.106 0.021055027 0.069443559 0.044282369 -0.050560847 -2168.106 0 791200 -2168.106 -2168.106 -0.05718412 -0.07278657 -0.057607234 -0.041158554 -2168.106 0 791300 -2168.106 -2168.106 0.034328834 0.016733098 -0.13699616 0.22324956 -2168.106 0 791400 -2168.106 -2168.106 -0.033336477 -0.019467762 -0.049170521 -0.03137115 -2168.106 0 791500 -2168.106 -2168.106 -3.0103107e-06 -0.00019848939 5.2452952e-05 0.0001370055 -2168.106 0 791600 -2168.106 -2168.106 -1.5915969e-06 -1.322683e-06 -1.7615466e-06 -1.6905612e-06 -2168.106 0 791611 -2168.106 -2168.106 7.3552439e-06 -1.7921715e-05 3.5673324e-05 4.3141232e-06 -2168.106 0 Loop time of 3.03062 on 1 procs for 1376 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 = -2168.04752289 -2168.10600969 -2168.10600969 Force two-norm initial, final = 13.4373 1.50719e-07 Force max component initial, final = 12.5323 1.33726e-07 Final line search alpha, max atom move = 1 1.33726e-07 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0353 | 2.0353 | 2.0353 | 0.0 | 67.16 Neigh | 0.56905 | 0.56905 | 0.56905 | 0.0 | 18.78 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 3.81 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.05 Other | | 0.3089 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 460 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791611 -2168.9527 -2168.9527 -1098.1558 842.61157 -952.63266 -3184.4463 -2168.9527 0 791700 -2169.0062 -2169.0062 8.3525968 -49.539694 33.55094 41.046545 -2169.0062 0 791800 -2169.0077 -2169.0077 0.85624839 -1.7888366 -1.9931549 6.3507367 -2169.0077 0 791900 -2169.0077 -2169.0077 -5.1322289 -4.6349521 -6.5978211 -4.1639135 -2169.0077 0 792000 -2169.0077 -2169.0077 -0.13690129 -3.8116626 3.4106165 -0.0096578135 -2169.0077 0 792100 -2169.0077 -2169.0077 0.29776301 0.76471613 -0.38169972 0.51027261 -2169.0077 0 792200 -2169.0077 -2169.0077 -1.275803 -1.7554178 -0.37727452 -1.6947167 -2169.0077 0 792300 -2169.0077 -2169.0077 -0.085135287 -0.071547029 -0.13778809 -0.046070741 -2169.0077 0 792400 -2169.0077 -2169.0077 0.011421411 -0.0048787213 0.063675802 -0.024532847 -2169.0077 0 792477 -2169.0077 -2169.0077 0.002399967 0.0071470538 0.0031183821 -0.0030655349 -2169.0077 0 Loop time of 1.92955 on 1 procs for 866 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 = -2168.95268048 -2169.0077387 -2169.0077387 Force two-norm initial, final = 13.0748 3.19235e-05 Force max component initial, final = 11.9364 2.67774e-05 Final line search alpha, max atom move = 1 2.67774e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 64.38 Neigh | 0.3966 | 0.3966 | 0.3966 | 0.0 | 20.55 Comm | 0.07982 | 0.07982 | 0.07982 | 0.0 | 4.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.05 Other | | 0.2096 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 356 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792477 -2169.7006 -2169.7006 -899.57872 918.67874 -1017.4989 -2599.916 -2169.7006 0 792500 -2169.733 -2169.733 -40.835213 -211.27081 72.411287 16.353885 -2169.733 0 792600 -2169.737 -2169.737 -3.1294911 -7.4614123 -23.659127 21.732066 -2169.737 0 792700 -2169.7373 -2169.7373 4.1933391 -3.4995159 10.630785 5.4487484 -2169.7373 0 792800 -2169.7373 -2169.7373 10.626219 11.532248 12.410434 7.9359743 -2169.7373 0 792900 -2169.7373 -2169.7373 -2.9029742 -2.5212179 -4.8581608 -1.3295437 -2169.7373 0 793000 -2169.7373 -2169.7373 -0.30014815 0.034708973 -0.63449956 -0.30065388 -2169.7373 0 793100 -2169.7373 -2169.7373 -0.20610002 0.13041217 -0.50137248 -0.24733976 -2169.7373 0 793200 -2169.7373 -2169.7373 0.01492198 0.070813664 -0.058640021 0.032592296 -2169.7373 0 793222 -2169.7373 -2169.7373 0.0073694716 0.011083459 0.0053982294 0.0056267262 -2169.7373 0 Loop time of 1.7357 on 1 procs for 745 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 = -2169.70058811 -2169.7373151 -2169.7373151 Force two-norm initial, final = 11.1875 0.000121517 Force max component initial, final = 9.74261 4.15153e-05 Final line search alpha, max atom move = 1 4.15153e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 64.49 Neigh | 0.39264 | 0.39264 | 0.39264 | 0.0 | 22.62 Comm | 0.078958 | 0.078958 | 0.078958 | 0.0 | 4.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.05 Other | | 0.1437 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 363 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793222 -2170.0947 -2170.0947 -454.56552 993.11143 -993.74103 -1363.067 -2170.0947 0 793300 -2170.1048 -2170.1048 -40.524 -59.80388 -23.704997 -38.063123 -2170.1048 0 793400 -2170.105 -2170.105 8.4318272 31.119146 2.8872542 -8.7109188 -2170.105 0 793500 -2170.105 -2170.105 -0.31734391 -0.97078192 0.30126038 -0.28251019 -2170.105 0 793600 -2170.105 -2170.105 -0.43022525 -0.20324935 -0.14424183 -0.94318457 -2170.105 0 793700 -2170.105 -2170.105 0.091584595 0.67157934 0.67481412 -1.0716397 -2170.105 0 793769 -2170.105 -2170.105 -0.086566737 -0.12458475 0.023179417 -0.15829488 -2170.105 0 Loop time of 1.29954 on 1 procs for 547 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 = -2170.09465875 -2170.10503172 -2170.10503172 Force two-norm initial, final = 7.40544 0.000975156 Force max component initial, final = 5.10667 0.000593069 Final line search alpha, max atom move = 1 0.000593069 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81216 | 0.81216 | 0.81216 | 0.0 | 62.50 Neigh | 0.32034 | 0.32034 | 0.32034 | 0.0 | 24.65 Comm | 0.055735 | 0.055735 | 0.055735 | 0.0 | 4.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.04 Other | | 0.1106 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793769 -2169.9439 -2169.9439 225.38869 996.81916 -870.96149 550.3084 -2169.9439 0 793800 -2169.9458 -2169.9458 -32.153429 -7.3850472 33.886666 -122.96191 -2169.9458 0 793900 -2169.9459 -2169.9459 -0.34694828 1.3978068 0.41755062 -2.8562022 -2169.9459 0 794000 -2169.9459 -2169.9459 -0.26391794 -3.5679573 2.438389 0.33781448 -2169.9459 0 794100 -2169.9459 -2169.9459 1.0191061 0.28072855 1.1954745 1.5811153 -2169.9459 0 794200 -2169.9459 -2169.9459 -0.037040257 -0.13595319 0.02167274 0.0031596827 -2169.9459 0 794300 -2169.9459 -2169.9459 -0.021573419 0.10161732 -0.1598001 -0.0065374828 -2169.9459 0 794386 -2169.9459 -2169.9459 -0.096619736 -0.16509164 -0.026171941 -0.098595632 -2169.9459 0 Loop time of 1.59268 on 1 procs for 617 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 = -2169.9439098 -2169.94590074 -2169.94590074 Force two-norm initial, final = 5.38624 0.000813341 Force max component initial, final = 3.73413 0.000618383 Final line search alpha, max atom move = 1 0.000618383 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 70.01 Neigh | 0.29395 | 0.29395 | 0.29395 | 0.0 | 18.46 Comm | 0.068152 | 0.068152 | 0.068152 | 0.0 | 4.28 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.1147 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 218 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794386 -2169.172 -2169.172 1022.9764 900.81547 -661.04565 2829.1593 -2169.172 0 794400 -2169.2024 -2169.2024 -106.58735 -84.504516 -139.37495 -95.8826 -2169.2024 0 794500 -2169.2095 -2169.2095 -31.560375 23.272774 -45.194819 -72.75908 -2169.2095 0 794600 -2169.2099 -2169.2099 0.54488284 -14.188932 -9.2215365 25.045117 -2169.2099 0 794700 -2169.21 -2169.21 -1.6696258 -1.5482118 0.53785658 -3.9985221 -2169.21 0 794800 -2169.21 -2169.21 0.17902901 -6.8110346 1.7619148 5.5862068 -2169.21 0 794900 -2169.21 -2169.21 -0.17784871 -0.4932094 0.28266687 -0.32300361 -2169.21 0 795000 -2169.21 -2169.21 -0.17969374 0.15893793 -0.6107284 -0.087290751 -2169.21 0 795100 -2169.21 -2169.21 0.04624929 0.070425196 -0.0021925393 0.070515213 -2169.21 0 795200 -2169.21 -2169.21 0.11175501 -0.032589299 0.29366846 0.07418586 -2169.21 0 795300 -2169.21 -2169.21 -0.086427931 -0.15025392 -0.29284596 0.18381609 -2169.21 0 795341 -2169.21 -2169.21 0.012391591 0.0075166836 -0.023118531 0.052776621 -2169.21 0 Loop time of 2.02014 on 1 procs for 955 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 = -2169.17200374 -2169.20997055 -2169.20997055 Force two-norm initial, final = 11.5943 0.000246223 Force max component initial, final = 10.5987 0.000197703 Final line search alpha, max atom move = 1 0.000197703 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3313 | 1.3313 | 1.3313 | 0.0 | 65.90 Neigh | 0.45386 | 0.45386 | 0.45386 | 0.0 | 22.47 Comm | 0.080755 | 0.080755 | 0.080755 | 0.0 | 4.00 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.06 Other | | 0.1529 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 378 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795341 -2167.8917 -2167.8917 1754.5772 726.09643 -409.95352 4947.5888 -2167.8917 0 795400 -2167.9961 -2167.9961 196.42033 455.8507 -133.02868 266.43897 -2167.9961 0 795500 -2167.9998 -2167.9998 -9.3065454 -8.9159769 -37.411018 18.407359 -2167.9998 0 795600 -2168 -2168 0.68714436 -0.77684098 -1.3423239 4.180598 -2168 0 795700 -2168.0001 -2168.0001 -5.5776504 -2.6378672 -1.7111247 -12.383959 -2168.0001 0 795800 -2168.0001 -2168.0001 -1.9504895 -1.7521113 -1.2555417 -2.8438155 -2168.0001 0 795900 -2168.0001 -2168.0001 -0.080993015 -0.52448726 -0.43953335 0.72104157 -2168.0001 0 796000 -2168.0001 -2168.0001 -0.24190992 -0.26346502 -0.26811293 -0.1941518 -2168.0001 0 796100 -2168.0001 -2168.0001 -0.07110494 -0.079509731 -0.055774863 -0.078030226 -2168.0001 0 796200 -2168.0001 -2168.0001 0.016607447 0.0096152145 0.094610738 -0.05440361 -2168.0001 0 796300 -2168.0001 -2168.0001 0.0023282206 0.0069140521 0.002684267 -0.0026136573 -2168.0001 0 796400 -2168.0001 -2168.0001 4.4427532e-05 0.00066845519 -0.00074816812 0.00021299553 -2168.0001 0 796500 -2168.0001 -2168.0001 4.1209584e-06 -1.0529462e-05 6.7442892e-05 -4.4550555e-05 -2168.0001 0 796600 -2168.0001 -2168.0001 -2.5137127e-09 -4.7359437e-09 1.4934559e-08 -1.7739753e-08 -2168.0001 0 796620 -2168.0001 -2168.0001 -1.1917516e-07 -2.4053084e-07 -1.2038741e-07 3.3927608e-09 -2168.0001 0 Loop time of 2.31836 on 1 procs for 1279 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 = -2167.89165085 -2168.00006189 -2168.00006189 Force two-norm initial, final = 19.1614 1.06797e-09 Force max component initial, final = 18.539 9.01674e-10 Final line search alpha, max atom move = 1 9.01674e-10 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5785 | 1.5785 | 1.5785 | 0.0 | 68.09 Neigh | 0.42642 | 0.42642 | 0.42642 | 0.0 | 18.39 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.40 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.07 Other | | 0.2097 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 429 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796620 -2166.3375 -2166.3375 2208.6794 431.81536 -217.8114 6412.0342 -2166.3375 0 796700 -2166.5043 -2166.5043 -91.350305 127.50327 -269.67482 -131.87936 -2166.5043 0 796800 -2166.5095 -2166.5095 -60.020191 101.06041 -73.720063 -207.40092 -2166.5095 0 796900 -2166.5098 -2166.5098 -0.40158461 -0.69884014 -0.81932115 0.31340747 -2166.5098 0 797000 -2166.5098 -2166.5098 -0.75035497 0.27985675 0.17614558 -2.7070672 -2166.5098 0 797100 -2166.5098 -2166.5098 -1.4203198 -0.5553243 2.417839 -6.1234741 -2166.5098 0 797200 -2166.5098 -2166.5098 -0.35894976 -0.2568634 -0.16259956 -0.65738632 -2166.5098 0 797300 -2166.5098 -2166.5098 0.57520351 -0.2009462 2.4921238 -0.56556702 -2166.5098 0 797400 -2166.5098 -2166.5098 -0.018743788 -0.045433963 0.060186154 -0.070983554 -2166.5098 0 797482 -2166.5098 -2166.5098 0.052356382 0.047972117 0.084219195 0.024877835 -2166.5098 0 Loop time of 2.02715 on 1 procs for 862 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 = -2166.33750518 -2166.50976481 -2166.50976481 Force two-norm initial, final = 24.5639 0.000502934 Force max component initial, final = 24.0356 0.00031585 Final line search alpha, max atom move = 1 0.00031585 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 62.27 Neigh | 0.47607 | 0.47607 | 0.47607 | 0.0 | 23.48 Comm | 0.078451 | 0.078451 | 0.078451 | 0.0 | 3.87 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.2091 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 423 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797482 -2164.7264 -2164.7264 2375.7519 151.1032 -52.445932 7028.5983 -2164.7264 0 797500 -2164.8983 -2164.8983 -30.759838 39.12242 -155.60681 24.204872 -2164.8983 0 797600 -2164.927 -2164.927 33.358149 63.038213 -126.98127 164.0175 -2164.927 0 797700 -2164.9278 -2164.9278 4.8547508 -0.53417136 9.898263 5.2001606 -2164.9278 0 797800 -2164.9279 -2164.9279 -2.5893226 -2.5564357 -4.3078417 -0.90369039 -2164.9279 0 797900 -2164.9279 -2164.9279 -0.31812837 -2.4778532 8.4570637 -6.9335955 -2164.9279 0 798000 -2164.9279 -2164.9279 -0.14079982 -0.24536797 -0.19955635 0.022524869 -2164.9279 0 798100 -2164.9279 -2164.9279 0.066925764 0.084736616 -0.29808948 0.41413016 -2164.9279 0 798200 -2164.9279 -2164.9279 -0.04476978 -0.023817089 -0.072468847 -0.038023404 -2164.9279 0 798300 -2164.9279 -2164.9279 0.0030843166 0.0015003412 0.0022196995 0.005532909 -2164.9279 0 Loop time of 1.89881 on 1 procs for 818 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 = -2164.72644876 -2164.92793756 -2164.92793756 Force two-norm initial, final = 26.8637 2.90861e-05 Force max component initial, final = 26.3598 2.07488e-05 Final line search alpha, max atom move = 1 2.07488e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 57.87 Neigh | 0.55545 | 0.55545 | 0.55545 | 0.0 | 29.25 Comm | 0.098455 | 0.098455 | 0.098455 | 0.0 | 5.19 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.04 Other | | 0.1451 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 410 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798300 -2163.1951 -2163.1951 2336.1978 -61.07979 39.537915 7030.1352 -2163.1951 0 798400 -2163.3902 -2163.3902 -86.397776 -297.22669 -28.784919 66.818282 -2163.3902 0 798500 -2163.3922 -2163.3922 -3.6514642 -5.0893688 -12.178673 6.3136496 -2163.3922 0 798600 -2163.3924 -2163.3924 1.4942718 3.300117 1.0483772 0.13432129 -2163.3924 0 798700 -2163.3925 -2163.3925 -4.7914389 -8.3932076 -2.4349825 -3.5461267 -2163.3925 0 798800 -2163.3925 -2163.3925 -0.23935118 -2.1179017 0.63118153 0.76866662 -2163.3925 0 798900 -2163.3925 -2163.3925 -0.020884267 0.0032194032 -0.04874468 -0.017127523 -2163.3925 0 798986 -2163.3925 -2163.3925 -0.050259074 -0.048658803 0.046774403 -0.14889282 -2163.3925 0 Loop time of 1.32149 on 1 procs for 686 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 = -2163.19505914 -2163.39245661 -2163.39245661 Force two-norm initial, final = 26.8647 0.000629671 Force max component initial, final = 26.38 0.000558678 Final line search alpha, max atom move = 1 0.000558678 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77369 | 0.77369 | 0.77369 | 0.0 | 58.55 Neigh | 0.38825 | 0.38825 | 0.38825 | 0.0 | 29.38 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 4.49 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.09931 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 416 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798986 -2161.8082 -2161.8082 2166.3841 -201.8299 85.954753 6615.0276 -2161.8082 0 799000 -2161.9476 -2161.9476 -405.29502 -104.42411 -51.311567 -1060.1494 -2161.9476 0 799100 -2161.9795 -2161.9795 132.74921 103.38214 126.24839 168.6171 -2161.9795 0 799200 -2161.9814 -2161.9814 -7.5896539 -11.693377 -0.23101232 -10.844573 -2161.9814 0 799300 -2161.9814 -2161.9814 -1.9282337 -0.39904542 -0.31403025 -5.0716254 -2161.9814 0 799400 -2161.9814 -2161.9814 1.0504774 2.6809397 0.69043963 -0.2199471 -2161.9814 0 799500 -2161.9814 -2161.9814 -0.042637768 0.0518872 -0.36937346 0.18957296 -2161.9814 0 799600 -2161.9814 -2161.9814 0.0066090063 0.016022311 -0.013290148 0.017094856 -2161.9814 0 799643 -2161.9814 -2161.9814 0.00034992588 -0.014215017 0.0049294654 0.010335329 -2161.9814 0 Loop time of 1.53641 on 1 procs for 657 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 = -2161.80818293 -2161.98143072 -2161.98143072 Force two-norm initial, final = 25.29 7.58377e-05 Force max component initial, final = 24.8362 5.34047e-05 Final line search alpha, max atom move = 1 5.34047e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99801 | 0.99801 | 0.99801 | 0.0 | 64.96 Neigh | 0.34338 | 0.34338 | 0.34338 | 0.0 | 22.35 Comm | 0.056317 | 0.056317 | 0.056317 | 0.0 | 3.67 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0085447 | 0.0085447 | 0.0085447 | 0.0 | 0.56 Other | | 0.13 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 359 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799643 -2161.6443 -2161.6443 468.3814 111.36074 -154.34038 1448.1238 -2161.6443 0 799700 -2161.6531 -2161.6531 55.156941 107.57971 53.913159 3.9779574 -2161.6531 0 799800 -2161.6535 -2161.6535 0.14292489 -3.5565875 3.9976938 -0.012331691 -2161.6535 0 799900 -2161.6535 -2161.6535 -4.8993672 1.000471 2.4321988 -18.130771 -2161.6535 0 800000 -2161.6535 -2161.6535 -0.96961467 -1.5059962 -0.99810795 -0.40473984 -2161.6535 0 800100 -2161.6535 -2161.6535 0.13381343 0.094690805 0.082753641 0.22399583 -2161.6535 0 800200 -2161.6535 -2161.6535 -0.022940869 -0.0073681863 -0.045182492 -0.016271928 -2161.6535 0 800300 -2161.6535 -2161.6535 -3.245278e-05 -0.00016343691 -0.0018545197 0.0019205983 -2161.6535 0 800400 -2161.6535 -2161.6535 1.7420214e-07 6.3184875e-07 4.8684526e-06 -4.977695e-06 -2161.6535 0 800500 -2161.6535 -2161.6535 3.5055064e-08 -4.8869866e-08 1.2449544e-08 1.4158551e-07 -2161.6535 0 800580 -2161.6535 -2161.6535 -2.7748209e-08 -6.2360846e-08 -7.0265096e-08 4.9381316e-08 -2161.6535 0 Loop time of 1.73602 on 1 procs for 937 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 = -2161.6443196 -2161.65346866 -2161.65346866 Force two-norm initial, final = 5.57994 3.99517e-10 Force max component initial, final = 5.43996 2.63993e-10 Final line search alpha, max atom move = 1 2.63993e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 71.05 Neigh | 0.26628 | 0.26628 | 0.26628 | 0.0 | 15.34 Comm | 0.068279 | 0.068279 | 0.068279 | 0.0 | 3.93 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.06 Other | | 0.1668 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 262 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800580 -2160.2662 -2160.2662 1962.0154 -225.39425 72.299993 6039.1405 -2160.2662 0 800600 -2160.3869 -2160.3869 -380.02586 -1207.1509 -83.690167 150.7635 -2160.3869 0 800700 -2160.4067 -2160.4067 25.504645 164.82418 142.28945 -230.59969 -2160.4067 0 800800 -2160.4078 -2160.4078 -1.2055495 -4.3287658 -5.3783473 6.0904645 -2160.4078 0 800900 -2160.4079 -2160.4079 -0.33848953 2.2009635 -1.3968536 -1.8195785 -2160.4079 0 801000 -2160.4079 -2160.4079 0.55894052 1.0877052 -1.1947908 1.7839072 -2160.4079 0 801100 -2160.4079 -2160.4079 -0.30793104 1.5528566 -0.89078143 -1.5858682 -2160.4079 0 801153 -2160.4079 -2160.4079 -0.080256544 -0.1798448 -0.1563427 0.095417868 -2160.4079 0 Loop time of 1.5243 on 1 procs for 573 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 = -2160.2662124 -2160.40786886 -2160.40786886 Force two-norm initial, final = 23.0896 0.0011062 Force max component initial, final = 22.6894 0.000676077 Final line search alpha, max atom move = 1 0.000676077 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.804 | 0.804 | 0.804 | 0.0 | 52.75 Neigh | 0.54525 | 0.54525 | 0.54525 | 0.0 | 35.77 Comm | 0.07014 | 0.07014 | 0.07014 | 0.0 | 4.60 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.04 Other | | 0.1041 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 462 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801153 -2159.241 -2159.241 1634.8192 -326.48428 71.460412 5159.4815 -2159.241 0 801200 -2159.3396 -2159.3396 161.56433 141.8605 67.187945 275.64454 -2159.3396 0 801300 -2159.3456 -2159.3456 -24.363664 5.4111468 -22.45274 -56.0494 -2159.3456 0 801400 -2159.3463 -2159.3463 0.063371575 -0.36694068 -0.33333722 0.89039263 -2159.3463 0 801500 -2159.3463 -2159.3463 0.98953717 1.6161827 0.37431183 0.978117 -2159.3463 0 801600 -2159.3463 -2159.3463 0.16476463 7.0153912 -5.8086622 -0.71243518 -2159.3463 0 801700 -2159.3463 -2159.3463 0.93850988 1.5855151 0.43586641 0.79414812 -2159.3463 0 801800 -2159.3463 -2159.3463 0.43928715 0.52361336 1.4214823 -0.62723417 -2159.3463 0 801900 -2159.3463 -2159.3463 -0.08167822 -0.14610841 -0.036775583 -0.06215067 -2159.3463 0 802000 -2159.3463 -2159.3463 -0.024764291 -0.025869204 -0.016084113 -0.032339555 -2159.3463 0 802085 -2159.3463 -2159.3463 0.00041275763 0.00025143303 -0.00021008709 0.001196927 -2159.3463 0 Loop time of 2.16463 on 1 procs for 932 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 = -2159.24101112 -2159.34634949 -2159.34634949 Force two-norm initial, final = 19.7586 6.09155e-06 Force max component initial, final = 19.3943 4.49919e-06 Final line search alpha, max atom move = 1 4.49919e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3345 | 1.3345 | 1.3345 | 0.0 | 61.65 Neigh | 0.55395 | 0.55395 | 0.55395 | 0.0 | 25.59 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 4.92 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.1685 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 448 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802085 -2158.3925 -2158.3925 1350.8924 -319.13006 62.175371 4309.6318 -2158.3925 0 802100 -2158.4521 -2158.4521 -318.44953 -414.21517 -442.42971 -98.703722 -2158.4521 0 802200 -2158.4664 -2158.4664 -18.3373 -44.610612 -42.29293 31.891641 -2158.4664 0 802300 -2158.4668 -2158.4668 39.733806 80.963069 -35.400284 73.638633 -2158.4668 0 802400 -2158.4669 -2158.4669 -1.9074106 3.457448 -4.1873596 -4.9923201 -2158.4669 0 802500 -2158.4669 -2158.4669 -1.7969073 -1.1199788 -1.1439988 -3.1267442 -2158.4669 0 802600 -2158.4669 -2158.4669 0.0069385768 0.065773752 0.032548393 -0.077506414 -2158.4669 0 802638 -2158.4669 -2158.4669 -0.0085664118 -0.14076533 0.034185359 0.08088074 -2158.4669 0 Loop time of 1.52877 on 1 procs for 553 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 = -2158.39253812 -2158.4668734 -2158.4668734 Force two-norm initial, final = 16.5175 0.000804925 Force max component initial, final = 16.207 0.000529594 Final line search alpha, max atom move = 1 0.000529594 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88285 | 0.88285 | 0.88285 | 0.0 | 57.75 Neigh | 0.48272 | 0.48272 | 0.48272 | 0.0 | 31.58 Comm | 0.068191 | 0.068191 | 0.068191 | 0.0 | 4.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.04 Other | | 0.09425 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 392 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802638 -2157.7134 -2157.7134 1071.5642 -287.30171 45.530148 3456.4643 -2157.7134 0 802700 -2157.7604 -2157.7604 12.109381 9.4282036 16.220272 10.679666 -2157.7604 0 802800 -2157.7619 -2157.7619 -0.11122023 -0.16007392 -3.7412606 3.5676739 -2157.7619 0 802900 -2157.7619 -2157.7619 8.9724008 22.490023 13.329181 -8.902002 -2157.7619 0 803000 -2157.7619 -2157.7619 0.065983753 -0.36763682 0.78170597 -0.2161179 -2157.7619 0 803100 -2157.7619 -2157.7619 0.29345849 0.8940853 -0.17601292 0.16230309 -2157.7619 0 803200 -2157.7619 -2157.7619 -0.10420236 0.11821395 -0.20212216 -0.22869888 -2157.7619 0 803300 -2157.7619 -2157.7619 0.07273021 -0.057269195 0.51347224 -0.23801241 -2157.7619 0 803400 -2157.7619 -2157.7619 -0.011552796 -0.085522072 0.084183566 -0.033319883 -2157.7619 0 803500 -2157.7619 -2157.7619 -0.00059039616 -0.00028581709 -0.00064337376 -0.00084199763 -2157.7619 0 803600 -2157.7619 -2157.7619 0.00035577138 0.00025560647 0.00054356174 0.00026814594 -2157.7619 0 803700 -2157.7619 -2157.7619 -6.1407208e-08 3.9274862e-07 -4.6611522e-07 -1.1085503e-07 -2157.7619 0 803741 -2157.7619 -2157.7619 -6.960232e-06 -6.2367673e-06 -6.5835656e-06 -8.060363e-06 -2157.7619 0 Loop time of 3.33297 on 1 procs for 1103 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.71335914 -2157.76193365 -2157.76193365 Force two-norm initial, final = 13.2585 4.57916e-08 Force max component initial, final = 13.0035 3.03238e-08 Final line search alpha, max atom move = 1 3.03238e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 66.75 Neigh | 0.70778 | 0.70778 | 0.70778 | 0.0 | 21.24 Comm | 0.094949 | 0.094949 | 0.094949 | 0.0 | 2.85 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.04 Other | | 0.3041 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 343 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803741 -2157.1964 -2157.1964 790.00253 -272.57855 29.907732 2612.6784 -2157.1964 0 803800 -2157.2232 -2157.2232 -132.17473 -72.566615 -223.18603 -100.77156 -2157.2232 0 803900 -2157.2248 -2157.2248 -8.6034015 -13.783811 5.6538386 -17.680232 -2157.2248 0 804000 -2157.2248 -2157.2248 -2.3297374 -6.9688033 -1.0578831 1.0374741 -2157.2248 0 804100 -2157.2248 -2157.2248 -1.6921519 -1.2226726 -3.6416283 -0.21215488 -2157.2248 0 804200 -2157.2248 -2157.2248 1.7267522 3.8183797 2.1916366 -0.82975982 -2157.2248 0 804300 -2157.2248 -2157.2248 0.168712 -0.021738402 0.20196029 0.32591412 -2157.2248 0 804400 -2157.2248 -2157.2248 0.07253057 0.10192348 0.021527949 0.094140287 -2157.2248 0 804500 -2157.2248 -2157.2248 -0.0012372965 0.021579477 -0.017908271 -0.0073830962 -2157.2248 0 804600 -2157.2248 -2157.2248 0.0001380874 -0.00021492615 -0.00082182627 0.0014510146 -2157.2248 0 804700 -2157.2248 -2157.2248 -1.1574488e-06 -1.1341004e-05 5.8874908e-06 1.9811663e-06 -2157.2248 0 804800 -2157.2248 -2157.2248 1.4087691e-06 1.2402776e-06 1.7557281e-06 1.2303015e-06 -2157.2248 0 804900 -2157.2248 -2157.2248 -1.1267806e-07 -2.0695105e-07 -1.6495371e-07 3.3870578e-08 -2157.2248 0 804902 -2157.2248 -2157.2248 7.3108882e-08 2.1878967e-07 9.1096401e-09 -8.5726667e-09 -2157.2248 0 Loop time of 3.77905 on 1 procs for 1161 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 = -2157.19643748 -2157.22477303 -2157.22477303 Force two-norm initial, final = 10.0439 8.70693e-10 Force max component initial, final = 9.8322 8.23579e-10 Final line search alpha, max atom move = 1 8.23579e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6946 | 2.6946 | 2.6946 | 0.0 | 71.30 Neigh | 0.59479 | 0.59479 | 0.59479 | 0.0 | 15.74 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 3.28 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.01591 | 0.01591 | 0.01591 | 0.0 | 0.42 Other | | 0.3496 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 290 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804902 -2156.8341 -2156.8341 572.82179 -167.36652 34.942846 1850.889 -2156.8341 0 805000 -2156.848 -2156.848 12.116778 28.794768 68.419261 -60.863696 -2156.848 0 805100 -2156.8483 -2156.8483 1.2635915 37.397053 -15.679324 -17.926955 -2156.8483 0 805200 -2156.8483 -2156.8483 1.2796685 1.3791098 1.1085428 1.3513529 -2156.8483 0 805300 -2156.8483 -2156.8483 -0.91796084 -1.6926595 -1.1094029 0.048179854 -2156.8483 0 805400 -2156.8483 -2156.8483 -0.11484208 -0.14205883 -0.052556118 -0.1499113 -2156.8483 0 805500 -2156.8483 -2156.8483 0.0076602451 -0.069632253 0.077127001 0.015485987 -2156.8483 0 805600 -2156.8483 -2156.8483 -0.015886246 -0.024556921 -0.065451838 0.042350023 -2156.8483 0 805700 -2156.8483 -2156.8483 -0.023807097 -0.028068065 -0.02292773 -0.020425496 -2156.8483 0 805800 -2156.8483 -2156.8483 -0.021904845 -0.018277431 -0.024799413 -0.02263769 -2156.8483 0 805861 -2156.8483 -2156.8483 0.028387628 0.030026204 0.043194067 0.011942613 -2156.8483 0 Loop time of 3.19286 on 1 procs for 959 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 = -2156.83406835 -2156.8482933 -2156.8482933 Force two-norm initial, final = 7.10499 0.000215323 Force max component initial, final = 6.96703 0.000162615 Final line search alpha, max atom move = 1 0.000162615 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0852 | 2.0852 | 2.0852 | 0.0 | 65.31 Neigh | 0.69267 | 0.69267 | 0.69267 | 0.0 | 21.69 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 3.62 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.04 Other | | 0.298 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 328 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805861 -2156.6213 -2156.6213 343.5286 -84.665722 31.360358 1083.8912 -2156.6213 0 805900 -2156.6259 -2156.6259 -54.440798 -106.77958 90.773365 -147.31618 -2156.6259 0 806000 -2156.6262 -2156.6262 13.713153 42.414775 20.642436 -21.917753 -2156.6262 0 806100 -2156.6263 -2156.6263 0.56734778 0.30767027 0.92047038 0.47390268 -2156.6263 0 806200 -2156.6263 -2156.6263 -2.0373947 -1.8057099 -3.2309837 -1.0754907 -2156.6263 0 806300 -2156.6263 -2156.6263 0.0046860351 0.023610414 -0.015929431 0.0063771226 -2156.6263 0 806400 -2156.6263 -2156.6263 -0.013716951 -0.047767221 -0.041680954 0.048297323 -2156.6263 0 806500 -2156.6263 -2156.6263 -3.2391595e-05 -0.00024856654 -7.9305701e-05 0.00023069746 -2156.6263 0 806600 -2156.6263 -2156.6263 -3.9538428e-06 -3.2528428e-06 -4.5750523e-06 -4.0336333e-06 -2156.6263 0 806655 -2156.6263 -2156.6263 4.4337855e-09 -9.3255608e-09 -1.3536195e-08 3.6163112e-08 -2156.6263 0 Loop time of 2.67683 on 1 procs for 794 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 = -2156.62130362 -2156.62625991 -2156.62625991 Force two-norm initial, final = 4.15769 3.42493e-10 Force max component initial, final = 4.08065 1.36148e-10 Final line search alpha, max atom move = 1 1.36148e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7323 | 1.7323 | 1.7323 | 0.0 | 64.71 Neigh | 0.57168 | 0.57168 | 0.57168 | 0.0 | 21.36 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 5.04 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.04 Other | | 0.2366 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 294 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806655 -2156.5563 -2156.5563 99.242756 -31.528457 0.47982847 328.7769 -2156.5563 0 806700 -2156.5567 -2156.5567 5.1430722 0.79383912 13.660094 0.97528322 -2156.5567 0 806800 -2156.5568 -2156.5568 1.3465626 3.1639351 0.97111375 -0.095360961 -2156.5568 0 806900 -2156.5568 -2156.5568 0.0083620642 -0.15321584 0.42399389 -0.24569186 -2156.5568 0 807000 -2156.5568 -2156.5568 -0.047490755 -0.045624177 -0.068618613 -0.028229476 -2156.5568 0 807100 -2156.5568 -2156.5568 0.24336719 0.25954467 0.47069938 -0.00014248781 -2156.5568 0 807200 -2156.5568 -2156.5568 0.00020092462 -0.0065332126 -0.0015592254 0.0086952119 -2156.5568 0 807300 -2156.5568 -2156.5568 -0.021429299 -0.018100562 -0.042070751 -0.0041165833 -2156.5568 0 807400 -2156.5568 -2156.5568 0.00023050316 -1.6713001e-05 -0.00032850938 0.0010367319 -2156.5568 0 807500 -2156.5568 -2156.5568 -0.00026401727 0.00018382068 -0.00038867534 -0.00058719714 -2156.5568 0 807600 -2156.5568 -2156.5568 9.7218942e-05 0.00049741547 -0.00094665311 0.00074089446 -2156.5568 0 807700 -2156.5568 -2156.5568 -0.00031364518 0.0006793193 -0.00084819531 -0.00077205953 -2156.5568 0 807800 -2156.5568 -2156.5568 -4.0535369e-08 5.4584803e-08 -2.835692e-07 1.0737829e-07 -2156.5568 0 807900 -2156.5568 -2156.5568 -1.4699963e-08 -7.4373457e-08 6.7754515e-09 2.3498116e-08 -2156.5568 0 807949 -2156.5568 -2156.5568 1.0231216e-08 5.4555038e-09 5.2773011e-08 -2.7534867e-08 -2156.5568 0 Loop time of 2.54997 on 1 procs for 1294 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 = -2156.556281 -2156.55676211 -2156.55676211 Force two-norm initial, final = 1.26338 2.3783e-10 Force max component initial, final = 1.23791 1.98707e-10 Final line search alpha, max atom move = 1 1.98707e-10 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 77.79 Neigh | 0.15373 | 0.15373 | 0.15373 | 0.0 | 6.03 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 5.12 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.06 Other | | 0.2802 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807949 -2156.6382 -2156.6382 -96.160523 71.292568 4.8507734 -364.62491 -2156.6382 0 808000 -2156.6388 -2156.6388 8.949713 42.035651 -4.6548262 -10.531686 -2156.6388 0 808100 -2156.6389 -2156.6389 -4.4191528 2.7205556 -2.5642531 -13.413761 -2156.6389 0 808200 -2156.6389 -2156.6389 0.27206842 -1.1347364 -0.63937794 2.5903196 -2156.6389 0 808300 -2156.6389 -2156.6389 0.042705622 0.12123213 -0.096580363 0.1034651 -2156.6389 0 808400 -2156.6389 -2156.6389 -0.049825686 -0.12957978 -0.097220299 0.077323024 -2156.6389 0 808500 -2156.6389 -2156.6389 0.0044710275 0.0030511412 0.013414233 -0.0030522918 -2156.6389 0 Loop time of 1.2568 on 1 procs for 551 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.63824146 -2156.63885911 -2156.63885911 Force two-norm initial, final = 1.42153 8.8267e-05 Force max component initial, final = 1.37293 5.05075e-05 Final line search alpha, max atom move = 1 5.05075e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80704 | 0.80704 | 0.80704 | 0.0 | 64.21 Neigh | 0.31057 | 0.31057 | 0.31057 | 0.0 | 24.71 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 4.57 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.08099 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 190 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808500 -2156.8669 -2156.8669 -341.888 95.937534 -30.458253 -1091.1433 -2156.8669 0 808600 -2156.8721 -2156.8721 -7.0200349 -0.29990688 -6.1386236 -14.621574 -2156.8721 0 808700 -2156.8722 -2156.8722 -0.40853765 -0.36743154 -1.0661066 0.20792514 -2156.8722 0 808800 -2156.8722 -2156.8722 -0.056200624 -0.049174988 -0.23419696 0.11477008 -2156.8722 0 808900 -2156.8722 -2156.8722 0.068255205 -1.0948847 -0.21025204 1.5099023 -2156.8722 0 809000 -2156.8722 -2156.8722 0.099929885 0.030179608 0.14161156 0.12799848 -2156.8722 0 809100 -2156.8722 -2156.8722 -0.29321631 -0.073258184 -0.4544695 -0.35192125 -2156.8722 0 809185 -2156.8722 -2156.8722 -0.096781501 -0.16524527 0.12040361 -0.24550284 -2156.8722 0 Loop time of 1.20495 on 1 procs for 685 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 = -2156.86685098 -2156.87216013 -2156.87216013 Force two-norm initial, final = 4.18879 0.00145287 Force max component initial, final = 4.10838 0.000924364 Final line search alpha, max atom move = 1 0.000924364 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82167 | 0.82167 | 0.82167 | 0.0 | 68.19 Neigh | 0.23295 | 0.23295 | 0.23295 | 0.0 | 19.33 Comm | 0.048023 | 0.048023 | 0.048023 | 0.0 | 3.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.1015 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 232 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809185 -2157.2458 -2157.2458 -543.14937 167.8552 -23.485412 -1773.8179 -2157.2458 0 809200 -2157.2567 -2157.2567 -296.07001 462.77046 -791.81309 -559.16739 -2157.2567 0 809300 -2157.26 -2157.26 -26.0041 -12.385461 -39.424038 -26.202801 -2157.26 0 809400 -2157.2601 -2157.2601 4.6456333 10.778971 6.544474 -3.3865454 -2157.2601 0 809500 -2157.2601 -2157.2601 -2.157393 -6.7359075 -4.8540647 5.1177931 -2157.2601 0 809600 -2157.2601 -2157.2601 0.39501185 0.061106429 -0.081719316 1.2056484 -2157.2601 0 809675 -2157.2601 -2157.2601 0.051690165 -0.018113831 0.08494957 0.088234754 -2157.2601 0 Loop time of 1.10856 on 1 procs for 490 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 = -2157.24577892 -2157.26014599 -2157.26014599 Force two-norm initial, final = 6.81196 0.000635857 Force max component initial, final = 6.67805 0.000332184 Final line search alpha, max atom move = 1 0.000332184 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58837 | 0.58837 | 0.58837 | 0.0 | 53.07 Neigh | 0.38958 | 0.38958 | 0.38958 | 0.0 | 35.14 Comm | 0.057569 | 0.057569 | 0.057569 | 0.0 | 5.19 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.07243 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 404 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809675 -2157.7808 -2157.7808 -766.62082 201.25434 -42.987578 -2458.1292 -2157.7808 0 809700 -2157.805 -2157.805 106.34083 39.231976 178.64494 101.14558 -2157.805 0 809800 -2157.8086 -2157.8086 2.8560161 10.259354 38.505877 -40.197182 -2157.8086 0 809900 -2157.8088 -2157.8088 0.90449704 -0.37347382 4.1759012 -1.0889363 -2157.8088 0 810000 -2157.8088 -2157.8088 4.6448041 8.4758848 -2.9317965 8.3903241 -2157.8088 0 810100 -2157.8088 -2157.8088 0.39805287 0.33793737 0.29620214 0.56001911 -2157.8088 0 810200 -2157.8088 -2157.8088 0.14076626 0.13037651 0.20646892 0.085453344 -2157.8088 0 810300 -2157.8088 -2157.8088 -0.0078261752 -0.020225009 -0.016291125 0.013037608 -2157.8088 0 810400 -2157.8088 -2157.8088 0.030119621 0.060353341 0.004777838 0.025227683 -2157.8088 0 810500 -2157.8088 -2157.8088 -0.0005108654 -0.0020609425 0.00060896642 -8.0620064e-05 -2157.8088 0 810600 -2157.8088 -2157.8088 -6.6773209e-08 -7.5292034e-08 -3.4346011e-07 2.1843252e-07 -2157.8088 0 810611 -2157.8088 -2157.8088 3.4653012e-07 4.151308e-07 3.0052251e-07 3.2393703e-07 -2157.8088 0 Loop time of 1.71854 on 1 procs for 936 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 = -2157.78079055 -2157.80881837 -2157.80881837 Force two-norm initial, final = 9.42912 2.89314e-09 Force max component initial, final = 9.2527 1.56218e-09 Final line search alpha, max atom move = 1 1.56218e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 67.81 Neigh | 0.32982 | 0.32982 | 0.32982 | 0.0 | 19.19 Comm | 0.073831 | 0.073831 | 0.073831 | 0.0 | 4.30 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.1483 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 316 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810611 -2158.4786 -2158.4786 -971.32864 244.17771 -49.278261 -3108.8854 -2158.4786 0 810700 -2158.5242 -2158.5242 -173.37948 -462.47982 -94.191844 36.533225 -2158.5242 0 810800 -2158.5249 -2158.5249 6.3464679 8.2153243 -17.697675 28.521754 -2158.5249 0 810900 -2158.5249 -2158.5249 0.7309792 2.0330675 -0.32937039 0.48924052 -2158.5249 0 811000 -2158.5249 -2158.5249 -7.2663939 -6.4491516 -5.4207088 -9.9293214 -2158.5249 0 811100 -2158.5249 -2158.5249 -0.27361476 -0.49042746 -0.6443897 0.31397288 -2158.5249 0 811200 -2158.5249 -2158.5249 -0.056277116 0.0082487467 -0.032050066 -0.14503003 -2158.5249 0 811300 -2158.5249 -2158.5249 -0.1386898 -0.077206657 -0.10748796 -0.23137479 -2158.5249 0 811400 -2158.5249 -2158.5249 0.062267559 0.060120019 0.0085996675 0.11808299 -2158.5249 0 811500 -2158.5249 -2158.5249 0.0023119657 0.0042373535 0.014720302 -0.012021759 -2158.5249 0 811600 -2158.5249 -2158.5249 0.00098161587 -0.00059110829 0.0064104562 -0.0028745003 -2158.5249 0 811700 -2158.5249 -2158.5249 -0.00045315212 -0.00046814191 -0.00043825978 -0.00045305466 -2158.5249 0 811728 -2158.5249 -2158.5249 1.2407296e-07 1.2373577e-07 2.5593158e-07 -7.4484746e-09 -2158.5249 0 Loop time of 2.58311 on 1 procs for 1117 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 = -2158.47864397 -2158.5249294 -2158.5249294 Force two-norm initial, final = 11.9228 7.88268e-09 Force max component initial, final = 11.6993 1.96021e-09 Final line search alpha, max atom move = 1 1.96021e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6764 | 1.6764 | 1.6764 | 0.0 | 64.90 Neigh | 0.62664 | 0.62664 | 0.62664 | 0.0 | 24.26 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 4.02 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.04 Other | | 0.1749 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 426 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811728 -2159.3478 -2159.3478 -1185.354 260.57031 -61.548843 -3755.0836 -2159.3478 0 811800 -2159.4142 -2159.4142 22.655095 87.701447 -11.53946 -8.1967033 -2159.4142 0 811900 -2159.4165 -2159.4165 -13.003247 8.8572702 -19.167573 -28.699438 -2159.4165 0 812000 -2159.4166 -2159.4166 -6.8690381 -10.96533 -5.7417398 -3.9000447 -2159.4166 0 812100 -2159.4166 -2159.4166 -0.85874358 -2.1057976 0.076753448 -0.54718665 -2159.4166 0 812200 -2159.4166 -2159.4166 -0.66215536 -0.11489786 -1.9840389 0.11247065 -2159.4166 0 812300 -2159.4166 -2159.4166 -0.064783171 -0.14016945 0.052805152 -0.10698521 -2159.4166 0 812400 -2159.4166 -2159.4166 0.050598447 0.19748291 0.048718042 -0.094405614 -2159.4166 0 812493 -2159.4166 -2159.4166 -0.017529273 0.0053038073 -0.064893549 0.007001922 -2159.4166 0 Loop time of 1.59959 on 1 procs for 765 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 = -2159.3478273 -2159.41660372 -2159.41660372 Force two-norm initial, final = 14.3908 0.00043157 Force max component initial, final = 14.1265 0.000244045 Final line search alpha, max atom move = 1 0.000244045 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 63.08 Neigh | 0.39996 | 0.39996 | 0.39996 | 0.0 | 25.00 Comm | 0.067976 | 0.067976 | 0.067976 | 0.0 | 4.25 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.05 Other | | 0.1216 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 390 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812493 -2160.3939 -2160.3939 -1405.197 244.08874 -62.96733 -4396.7123 -2160.3939 0 812500 -2160.4571 -2160.4571 -174.20447 -193.29555 -203.9344 -125.38346 -2160.4571 0 812600 -2160.4887 -2160.4887 -78.989045 -81.836645 26.526236 -181.65673 -2160.4887 0 812700 -2160.4897 -2160.4897 1.7432653 2.648103 4.4304918 -1.848799 -2160.4897 0 812800 -2160.4897 -2160.4897 -8.4182579 -1.3654803 -1.0178662 -22.871427 -2160.4897 0 812900 -2160.4897 -2160.4897 -0.40563995 0.0024019917 -0.41680108 -0.80252075 -2160.4897 0 813000 -2160.4897 -2160.4897 0.062053538 0.085023981 0.05352574 0.047610892 -2160.4897 0 813100 -2160.4897 -2160.4897 0.034892522 0.12846472 -0.080407986 0.056620837 -2160.4897 0 813200 -2160.4897 -2160.4897 0.0011286055 -0.0042989029 0.0007420329 0.0069426866 -2160.4897 0 813300 -2160.4897 -2160.4897 3.8624744e-06 -1.560959e-06 -1.8289272e-05 3.1437654e-05 -2160.4897 0 813391 -2160.4897 -2160.4897 -1.6265384e-08 1.3124929e-08 -3.4026275e-08 -2.7894805e-08 -2160.4897 0 Loop time of 2.27186 on 1 procs for 898 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 = -2160.39393673 -2160.48974662 -2160.48974662 Force two-norm initial, final = 16.8312 2.9768e-10 Force max component initial, final = 16.534 1.27906e-10 Final line search alpha, max atom move = 1 1.27906e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 63.55 Neigh | 0.51526 | 0.51526 | 0.51526 | 0.0 | 22.68 Comm | 0.093965 | 0.093965 | 0.093965 | 0.0 | 4.14 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.04 Other | | 0.2177 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 420 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813391 -2161.6201 -2161.6201 -1606.9573 194.11569 -44.429185 -4970.5584 -2161.6201 0 813400 -2161.7041 -2161.7041 359.41098 904.53539 1006.2191 -832.52152 -2161.7041 0 813500 -2161.743 -2161.743 -12.188515 -155.13098 -101.10497 219.6704 -2161.743 0 813600 -2161.7455 -2161.7455 8.5329328 13.763528 14.781202 -2.9459312 -2161.7455 0 813700 -2161.7457 -2161.7457 -20.484867 -25.686458 -10.239831 -25.528313 -2161.7457 0 813800 -2161.7457 -2161.7457 2.5399016 1.2092546 3.9214761 2.4889739 -2161.7457 0 813900 -2161.7457 -2161.7457 0.1621946 0.16039977 0.00067444566 0.32550958 -2161.7457 0 814000 -2161.7457 -2161.7457 -0.036140569 -0.24066684 0.35728789 -0.22504276 -2161.7457 0 814100 -2161.7457 -2161.7457 -0.016007195 0.098537066 -0.051182688 -0.095375963 -2161.7457 0 814200 -2161.7457 -2161.7457 6.8103722e-06 -0.00057657998 0.00083029835 -0.00023328725 -2161.7457 0 814300 -2161.7457 -2161.7457 0.00066286028 0.00026557651 0.00099669676 0.00072630757 -2161.7457 0 814400 -2161.7457 -2161.7457 -1.0007286e-05 -1.1996187e-05 -7.0096621e-06 -1.1016008e-05 -2161.7457 0 814496 -2161.7457 -2161.7457 -2.852274e-06 -3.5913225e-06 -2.3586634e-06 -2.6068361e-06 -2161.7457 0 Loop time of 2.18287 on 1 procs for 1105 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 = -2161.62006338 -2161.74571826 -2161.74571826 Force two-norm initial, final = 19.011 1.89048e-08 Force max component initial, final = 18.6836 1.34913e-08 Final line search alpha, max atom move = 1 1.34913e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3788 | 1.3788 | 1.3788 | 0.0 | 63.17 Neigh | 0.53828 | 0.53828 | 0.53828 | 0.0 | 24.66 Comm | 0.090023 | 0.090023 | 0.090023 | 0.0 | 4.12 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.06 Other | | 0.1742 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 488 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814496 -2163.0211 -2163.0211 -1770.8312 147.67809 -10.725343 -5449.4465 -2163.0211 0 814500 -2163.0737 -2163.0737 543.00112 3121.9689 4491.663 -5984.6286 -2163.0737 0 814600 -2163.1749 -2163.1749 -63.455396 -7.170142 -128.71328 -54.482771 -2163.1749 0 814700 -2163.176 -2163.176 -21.838123 -49.820298 -74.300951 58.606879 -2163.176 0 814800 -2163.1761 -2163.1761 -0.015618315 0.66298475 -0.31015975 -0.39967995 -2163.1761 0 814900 -2163.1761 -2163.1761 -4.8206587 -0.80090266 -9.8536376 -3.8074358 -2163.1761 0 815000 -2163.1761 -2163.1761 -0.1945704 -0.022252054 -0.35700768 -0.20445146 -2163.1761 0 815100 -2163.1761 -2163.1761 -0.0071625562 0.14834855 -0.047462698 -0.12237352 -2163.1761 0 815200 -2163.1761 -2163.1761 -0.0036851413 -0.012103893 0.017073209 -0.016024739 -2163.1761 0 815300 -2163.1761 -2163.1761 0.00095434774 0.0010216772 0.00091756745 0.00092379856 -2163.1761 0 815400 -2163.1761 -2163.1761 6.1082746e-05 0.00086444749 0.00069630287 -0.0013775021 -2163.1761 0 815500 -2163.1761 -2163.1761 -0.00026721632 -0.00082547132 -0.00096766361 0.00099148596 -2163.1761 0 815600 -2163.1761 -2163.1761 -2.4589943e-06 -1.8499246e-05 -2.2947036e-05 3.4069299e-05 -2163.1761 0 815687 -2163.1761 -2163.1761 4.4632708e-07 -7.7878972e-08 7.7472546e-07 6.4213474e-07 -2163.1761 0 Loop time of 2.02385 on 1 procs for 1191 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 = -2163.02108337 -2163.17609909 -2163.17609909 Force two-norm initial, final = 20.8332 3.9443e-09 Force max component initial, final = 20.4731 2.90914e-09 Final line search alpha, max atom move = 1 2.90914e-09 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 69.05 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 18.20 Comm | 0.085557 | 0.085557 | 0.085557 | 0.0 | 4.23 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.06 Other | | 0.171 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 373 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815687 -2164.5688 -2164.5688 -1923.4306 28.767637 31.05651 -5830.116 -2164.5688 0 815700 -2164.7123 -2164.7123 154.91703 186.50304 143.10836 135.1397 -2164.7123 0 815800 -2164.7466 -2164.7466 -17.253615 -68.930026 6.2193729 10.949808 -2164.7466 0 815900 -2164.7476 -2164.7476 6.9756814 27.667438 -15.93686 9.1964657 -2164.7476 0 816000 -2164.7476 -2164.7476 -1.2201978 -1.2303827 -1.7442901 -0.68592066 -2164.7476 0 816100 -2164.7476 -2164.7476 -1.0013338 -1.2693897 -0.20991366 -1.5246981 -2164.7476 0 816137 -2164.7476 -2164.7476 0.076221861 0.084117669 -0.094494183 0.2390421 -2164.7476 0 Loop time of 1.06423 on 1 procs for 450 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 = -2164.56883177 -2164.74761052 -2164.74761052 Force two-norm initial, final = 22.274 0.00109766 Force max component initial, final = 21.8911 0.000897613 Final line search alpha, max atom move = 1 0.000897613 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54804 | 0.54804 | 0.54804 | 0.0 | 51.50 Neigh | 0.39382 | 0.39382 | 0.39382 | 0.0 | 37.00 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 4.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.05 Other | | 0.07202 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 386 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816137 -2166.2008 -2166.2008 -1986.0944 -166.80232 79.915663 -5871.3965 -2166.2008 0 816200 -2166.3769 -2166.3769 205.202 110.31272 441.98276 63.310517 -2166.3769 0 816300 -2166.3873 -2166.3873 -29.795308 46.342708 -97.462799 -38.265835 -2166.3873 0 816400 -2166.3875 -2166.3875 3.8286665 6.1955815 2.0318809 3.258537 -2166.3875 0 816500 -2166.3876 -2166.3876 -0.62069397 -2.2307297 1.542866 -1.1742183 -2166.3876 0 816600 -2166.3876 -2166.3876 -1.1427307 -0.45562071 -2.8344802 -0.13809124 -2166.3876 0 816700 -2166.3876 -2166.3876 -0.43804181 -1.0901224 -0.54036082 0.31635779 -2166.3876 0 816800 -2166.3876 -2166.3876 -0.060652104 -0.039741716 0.16927711 -0.3114917 -2166.3876 0 816900 -2166.3876 -2166.3876 -0.11596474 0.022622797 -0.30810679 -0.062410215 -2166.3876 0 817000 -2166.3876 -2166.3876 -0.10171324 -0.24813656 -0.028244544 -0.028758628 -2166.3876 0 817100 -2166.3876 -2166.3876 -0.043435583 0.031513163 -0.072810093 -0.089009818 -2166.3876 0 817200 -2166.3876 -2166.3876 -0.033023673 -0.020035877 -0.020883815 -0.058151326 -2166.3876 0 817300 -2166.3876 -2166.3876 -0.00018417116 0.00037778137 -0.0018898218 0.00095952692 -2166.3876 0 817400 -2166.3876 -2166.3876 -0.0021819193 -0.0060526557 -0.0068608761 0.0063677738 -2166.3876 0 817485 -2166.3876 -2166.3876 -0.00010765936 0.002292432 -0.0011888959 -0.0014265142 -2166.3876 0 Loop time of 2.48777 on 1 procs for 1348 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 = -2166.20076673 -2166.38762904 -2166.38762904 Force two-norm initial, final = 22.4461 1.11534e-05 Force max component initial, final = 22.0334 8.59677e-06 Final line search alpha, max atom move = 1 8.59677e-06 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6219 | 1.6219 | 1.6219 | 0.0 | 65.19 Neigh | 0.54563 | 0.54563 | 0.54563 | 0.0 | 21.93 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 4.41 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.06 Other | | 0.2088 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 516 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817485 -2167.8021 -2167.8021 -1934.1501 -419.94855 188.50464 -5571.0065 -2167.8021 0 817500 -2167.9425 -2167.9425 -1894.6976 -1019.3201 -2972.2681 -1692.5046 -2167.9425 0 817600 -2167.9704 -2167.9704 141.00542 95.181449 268.81058 59.024225 -2167.9704 0 817700 -2167.9716 -2167.9716 -5.499621 -10.84412 -5.9514181 0.29667538 -2167.9716 0 817800 -2167.9717 -2167.9717 5.8484484 -9.844141 10.535454 16.854032 -2167.9717 0 817900 -2167.9717 -2167.9717 -2.2949256 0.14512949 -3.9215347 -3.1083717 -2167.9717 0 818000 -2167.9717 -2167.9717 -0.88637894 -1.0276448 -4.0395616 2.4080696 -2167.9717 0 818100 -2167.9717 -2167.9717 0.14185476 0.28022709 -0.11008351 0.2554207 -2167.9717 0 818200 -2167.9717 -2167.9717 -0.014363495 0.011930077 -0.029583283 -0.025437278 -2167.9717 0 818300 -2167.9717 -2167.9717 -6.5464155e-05 0.00039130543 -0.0015594857 0.00097178778 -2167.9717 0 818400 -2167.9717 -2167.9717 -5.587006e-06 -5.5867092e-06 -1.1793986e-05 6.1967662e-07 -2167.9717 0 818500 -2167.9717 -2167.9717 -8.0650144e-08 -1.6488862e-06 3.5836996e-07 1.0485658e-06 -2167.9717 0 818584 -2167.9717 -2167.9717 -1.6728501e-08 -9.9336811e-08 1.3413595e-08 3.5737712e-08 -2167.9717 0 Loop time of 1.91247 on 1 procs for 1099 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 = -2167.80212818 -2167.97170138 -2167.97170138 Force two-norm initial, final = 21.3549 5.24262e-10 Force max component initial, final = 20.8941 3.72327e-10 Final line search alpha, max atom move = 1 3.72327e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 65.65 Neigh | 0.42788 | 0.42788 | 0.42788 | 0.0 | 22.37 Comm | 0.078245 | 0.078245 | 0.078245 | 0.0 | 4.09 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.06 Other | | 0.1494 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 438 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818584 -2169.1987 -2169.1987 -1646.2378 -669.1187 399.75939 -4669.354 -2169.1987 0 818600 -2169.2963 -2169.2963 -338.89814 -548.92887 -715.14519 247.37963 -2169.2963 0 818700 -2169.3167 -2169.3167 6.1306859 -67.612946 42.096155 43.908849 -2169.3167 0 818800 -2169.3183 -2169.3183 -22.261495 -22.00134 29.685791 -74.468937 -2169.3183 0 818900 -2169.3184 -2169.3184 -4.6459324 -4.5068199 2.4131454 -11.844123 -2169.3184 0 819000 -2169.3185 -2169.3185 0.17385254 0.16728233 0.48270744 -0.12843216 -2169.3185 0 819100 -2169.3185 -2169.3185 -1.3056504 -0.1432102 0.6562891 -4.4300302 -2169.3185 0 819200 -2169.3185 -2169.3185 -0.36142834 -1.0695613 -0.24166907 0.2269454 -2169.3185 0 819300 -2169.3185 -2169.3185 0.022164839 0.035790913 -0.22527312 0.25597672 -2169.3185 0 819400 -2169.3185 -2169.3185 -0.00062359718 -0.0039646072 0.0087520784 -0.0066582628 -2169.3185 0 819500 -2169.3185 -2169.3185 -0.00040621415 -0.00039009792 0.00011573358 -0.00094427812 -2169.3185 0 819574 -2169.3185 -2169.3185 -0.00096340519 0.00064157591 -0.0040376073 0.00050581585 -2169.3185 0 Loop time of 1.79872 on 1 procs for 990 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.19869145 -2169.31845914 -2169.31845914 Force two-norm initial, final = 18.0812 1.56683e-05 Force max component initial, final = 17.5031 1.51279e-05 Final line search alpha, max atom move = 1 1.51279e-05 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 63.06 Neigh | 0.44174 | 0.44174 | 0.44174 | 0.0 | 24.56 Comm | 0.077688 | 0.077688 | 0.077688 | 0.0 | 4.32 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1437 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 480 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819574 -2170.1709 -2170.1709 -1137.276 -913.90283 659.93725 -3157.8624 -2170.1709 0 819600 -2170.219 -2170.219 53.005484 196.15035 2.8320092 -39.96591 -2170.219 0 819700 -2170.2241 -2170.2241 -5.1621779 92.374091 -62.59733 -45.263294 -2170.2241 0 819800 -2170.2249 -2170.2249 -5.1255507 6.7218303 -22.054399 -0.044083406 -2170.2249 0 819900 -2170.225 -2170.225 -6.9694232 -20.085614 -3.1461195 2.323464 -2170.225 0 820000 -2170.225 -2170.225 -5.3288759 2.4924041 -2.2042952 -16.274737 -2170.225 0 820100 -2170.225 -2170.225 -0.21456996 -0.20177953 -0.27950759 -0.16242276 -2170.225 0 820200 -2170.225 -2170.225 0.021662789 0.036746259 0.048173114 -0.019931005 -2170.225 0 820300 -2170.225 -2170.225 -0.010034504 -0.082224286 0.01674632 0.035374453 -2170.225 0 820326 -2170.225 -2170.225 -0.0088147472 -0.025823149 -0.0082259695 0.007604877 -2170.225 0 Loop time of 1.57143 on 1 procs for 752 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 = -2170.17092093 -2170.22500523 -2170.22500523 Force two-norm initial, final = 12.7866 0.00011203 Force max component initial, final = 11.8323 9.67348e-05 Final line search alpha, max atom move = 1 9.67348e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90424 | 0.90424 | 0.90424 | 0.0 | 57.54 Neigh | 0.47792 | 0.47792 | 0.47792 | 0.0 | 30.41 Comm | 0.070423 | 0.070423 | 0.070423 | 0.0 | 4.48 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.05 Other | | 0.1179 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 460 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820326 -2170.555 -2170.555 -453.06829 -1123.0143 950.04145 -1186.232 -2170.555 0 820400 -2170.5627 -2170.5627 16.40205 87.580876 -38.082459 -0.29226601 -2170.5627 0 820500 -2170.5629 -2170.5629 -5.58842 -4.400631 -7.6476436 -4.7169853 -2170.5629 0 820600 -2170.5629 -2170.5629 -0.58334177 -0.61095299 -0.25194613 -0.88712621 -2170.5629 0 820700 -2170.5629 -2170.5629 0.077459066 -0.024689109 0.27715678 -0.020090474 -2170.5629 0 820763 -2170.5629 -2170.5629 0.056955347 0.11812211 0.051338762 0.0014051707 -2170.5629 0 Loop time of 0.844682 on 1 procs for 437 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 = -2170.55504276 -2170.56293484 -2170.56293484 Force two-norm initial, final = 7.13516 0.000732006 Force max component initial, final = 4.44348 0.000442491 Final line search alpha, max atom move = 1 0.000442491 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 60.54 Neigh | 0.23109 | 0.23109 | 0.23109 | 0.0 | 27.36 Comm | 0.036733 | 0.036733 | 0.036733 | 0.0 | 4.35 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.06 Other | | 0.06494 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 232 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820763 -2170.3463 -2170.3463 241.24996 -1219.4736 1162.8048 780.41873 -2170.3463 0 820800 -2170.3503 -2170.3503 0.27736059 7.9824483 -7.5627341 0.41236763 -2170.3503 0 820900 -2170.3505 -2170.3505 -4.9095404 -19.889223 15.648076 -10.487474 -2170.3505 0 821000 -2170.3505 -2170.3505 -0.054176895 0.073202543 -0.41800285 0.18226962 -2170.3505 0 821100 -2170.3505 -2170.3505 0.32488542 0.53226551 0.25335512 0.18903564 -2170.3505 0 821200 -2170.3505 -2170.3505 -0.095944711 -0.78339872 0.23900798 0.25655661 -2170.3505 0 821300 -2170.3505 -2170.3505 0.030473916 -0.10636699 0.14346659 0.054322149 -2170.3505 0 821400 -2170.3505 -2170.3505 0.1213813 0.16980239 0.30169504 -0.10735354 -2170.3505 0 821500 -2170.3505 -2170.3505 0.026045452 0.19738511 -0.438134 0.31888524 -2170.3505 0 821600 -2170.3505 -2170.3505 0.013655642 0.0024493198 0.0090850355 0.02943257 -2170.3505 0 821700 -2170.3505 -2170.3505 1.3532055e-05 -5.4096482e-05 1.7205542e-05 7.7487106e-05 -2170.3505 0 821800 -2170.3505 -2170.3505 6.9447575e-05 5.8194543e-05 5.7103868e-05 9.3044314e-05 -2170.3505 0 821874 -2170.3505 -2170.3505 1.5002304e-07 -2.2837327e-07 6.2881641e-07 4.962596e-08 -2170.3505 0 Loop time of 1.78858 on 1 procs for 1111 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 = -2170.34627732 -2170.3505103 -2170.3505103 Force two-norm initial, final = 6.98356 2.52729e-09 Force max component initial, final = 4.56752 2.35491e-09 Final line search alpha, max atom move = 1 2.35491e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 73.79 Neigh | 0.21967 | 0.21967 | 0.21967 | 0.0 | 12.28 Comm | 0.082305 | 0.082305 | 0.082305 | 0.0 | 4.60 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.06 Other | | 0.1654 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 228 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821874 -2169.7049 -2169.7049 835.65654 -1147.0082 1256.2854 2397.6925 -2169.7049 0 821900 -2169.7305 -2169.7305 -46.301598 -99.451487 -32.189279 -7.2640267 -2169.7305 0 822000 -2169.7331 -2169.7331 35.516079 -27.391083 162.395 -28.455681 -2169.7331 0 822100 -2169.7332 -2169.7332 -1.8151177 0.90969726 -4.6586625 -1.6963878 -2169.7332 0 822200 -2169.7332 -2169.7332 -0.045089308 0.31863858 -0.016047114 -0.43785939 -2169.7332 0 822300 -2169.7332 -2169.7332 0.1796203 0.45877631 2.4250383 -2.3449537 -2169.7332 0 822400 -2169.7332 -2169.7332 -0.080657583 -0.093567905 -0.16656584 0.018160991 -2169.7332 0 822500 -2169.7332 -2169.7332 -0.048788342 -0.068166189 0.018368623 -0.096567461 -2169.7332 0 822600 -2169.7332 -2169.7332 0.0053307988 0.031308997 -0.040903271 0.02558667 -2169.7332 0 822700 -2169.7332 -2169.7332 -0.00070034977 -0.00085475576 -0.00053351225 -0.00071278129 -2169.7332 0 822784 -2169.7332 -2169.7332 9.0333836e-06 -1.3118451e-05 -3.660457e-05 7.6823172e-05 -2169.7332 0 Loop time of 1.68983 on 1 procs for 910 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 = -2169.70486038 -2169.73316374 -2169.73316374 Force two-norm initial, final = 11.1613 3.29096e-07 Force max component initial, final = 8.98101 2.87739e-07 Final line search alpha, max atom move = 1 2.87739e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 66.93 Neigh | 0.34462 | 0.34462 | 0.34462 | 0.0 | 20.39 Comm | 0.071201 | 0.071201 | 0.071201 | 0.0 | 4.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1419 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48306 ave 48306 max 48306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48306 Ave neighs/atom = 416.431 Neighbor list builds = 330 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822784 -2168.8521 -2168.8521 1174.6875 -1022.5314 1220.815 3325.7789 -2168.8521 0 822800 -2168.8928 -2168.8928 86.472324 109.63286 92.548853 57.235264 -2168.8928 0 822900 -2168.9025 -2168.9025 23.675955 26.284434 30.888715 13.854715 -2168.9025 0 823000 -2168.9028 -2168.9028 1.1370207 2.9667345 0.60357039 -0.15924293 -2168.9028 0 823100 -2168.9028 -2168.9028 -1.4130196 1.0326077 -1.8940047 -3.3776618 -2168.9028 0 823200 -2168.9028 -2168.9028 -6.9889595 -4.5665433 -12.824642 -3.5756933 -2168.9028 0 823300 -2168.9028 -2168.9028 0.22269222 0.26027821 0.11205774 0.2957407 -2168.9028 0 823356 -2168.9028 -2168.9028 0.03691971 0.01551012 0.27084247 -0.17559346 -2168.9028 0 Loop time of 1.09094 on 1 procs for 572 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 = -2168.85210557 -2168.90284187 -2168.90284187 Force two-norm initial, final = 14.035 0.00129169 Force max component initial, final = 12.4596 0.00101482 Final line search alpha, max atom move = 1 0.00101482 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65332 | 0.65332 | 0.65332 | 0.0 | 59.89 Neigh | 0.30503 | 0.30503 | 0.30503 | 0.0 | 27.96 Comm | 0.04763 | 0.04763 | 0.04763 | 0.0 | 4.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.08417 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 313 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823356 -2167.9647 -2167.9647 1259.7841 -879.42981 1112.2528 3546.5291 -2167.9647 0 823400 -2168.0177 -2168.0177 -52.471365 -19.609375 -47.262427 -90.542293 -2168.0177 0 823500 -2168.0216 -2168.0216 -34.185257 -95.897419 -4.8763 -1.7820513 -2168.0216 0 823600 -2168.0218 -2168.0218 1.4655573 0.23712278 3.0031924 1.1563566 -2168.0218 0 823700 -2168.0218 -2168.0218 0.55823907 0.94643526 0.16657539 0.56170655 -2168.0218 0 823800 -2168.0218 -2168.0218 -0.047548236 0.48988145 1.4016906 -2.0342168 -2168.0218 0 823900 -2168.0218 -2168.0218 -0.074848128 0.16229144 -0.036069142 -0.35076668 -2168.0218 0 824000 -2168.0218 -2168.0218 -0.12273928 -0.22488476 0.14880836 -0.29214145 -2168.0218 0 824100 -2168.0218 -2168.0218 -0.027094643 0.013887391 0.021512488 -0.11668381 -2168.0218 0 824200 -2168.0218 -2168.0218 -0.025264449 -0.035155583 -0.0574803 0.016842535 -2168.0218 0 824300 -2168.0218 -2168.0218 -0.012299172 0.0058186311 -0.0033797564 -0.039336391 -2168.0218 0 824400 -2168.0218 -2168.0218 -0.012590469 0.023109033 -0.021331551 -0.039548889 -2168.0218 0 824500 -2168.0218 -2168.0218 -0.0037407184 -0.0025825887 -0.003726852 -0.0049127144 -2168.0218 0 824600 -2168.0218 -2168.0218 -4.9980381e-05 -4.88029e-06 -0.00012349436 -2.1566495e-05 -2168.0218 0 824700 -2168.0218 -2168.0218 -2.8482885e-06 -1.1469363e-05 -6.9747011e-06 9.8991984e-06 -2168.0218 0 824779 -2168.0218 -2168.0218 -1.2084842e-06 -1.077735e-06 -1.5138815e-06 -1.0338362e-06 -2168.0218 0 Loop time of 2.36566 on 1 procs for 1423 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 = -2167.96471503 -2168.02182381 -2168.02182381 Force two-norm initial, final = 14.5554 1.68335e-08 Force max component initial, final = 13.2901 5.67419e-09 Final line search alpha, max atom move = 1 5.67419e-09 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7129 | 1.7129 | 1.7129 | 0.0 | 72.41 Neigh | 0.34552 | 0.34552 | 0.34552 | 0.0 | 14.61 Comm | 0.094023 | 0.094023 | 0.094023 | 0.0 | 3.97 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.06 Other | | 0.2114 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 344 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824779 -2167.1501 -2167.1501 1175.3526 -732.97366 940.87201 3318.1595 -2167.1501 0 824800 -2167.1926 -2167.1926 78.916788 14.068685 215.23638 7.4453016 -2167.1926 0 824900 -2167.1993 -2167.1993 -238.47105 -82.782349 -344.56806 -288.06272 -2167.1993 0 825000 -2167.1998 -2167.1998 -15.548522 -20.837391 -4.3742612 -21.433915 -2167.1998 0 825100 -2167.1999 -2167.1999 1.3622843 3.2114462 -0.27711054 1.1525173 -2167.1999 0 825200 -2167.1999 -2167.1999 -1.7687752 0.40095556 -1.528291 -4.1789902 -2167.1999 0 825300 -2167.1999 -2167.1999 -0.085901686 -0.059225106 -0.29548532 0.097005371 -2167.1999 0 825382 -2167.1999 -2167.1999 -0.049439955 -0.023836175 -0.027615271 -0.096868419 -2167.1999 0 Loop time of 1.24645 on 1 procs for 603 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 = -2167.15011318 -2167.19987592 -2167.19987592 Force two-norm initial, final = 13.4453 0.000524416 Force max component initial, final = 12.4379 0.000363089 Final line search alpha, max atom move = 1 0.000363089 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70891 | 0.70891 | 0.70891 | 0.0 | 56.87 Neigh | 0.38815 | 0.38815 | 0.38815 | 0.0 | 31.14 Comm | 0.061979 | 0.061979 | 0.061979 | 0.0 | 4.97 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.05 Other | | 0.08664 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 400 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825382 -2166.4647 -2166.4647 996.71123 -584.71697 745.88683 2828.9638 -2166.4647 0 825400 -2166.4951 -2166.4951 320.05361 397.91059 902.79297 -340.54272 -2166.4951 0 825500 -2166.5006 -2166.5006 -78.590259 44.446314 -135.603 -144.6141 -2166.5006 0 825600 -2166.5008 -2166.5008 2.2600224 -0.38348354 -0.5241093 7.6876601 -2166.5008 0 825700 -2166.5008 -2166.5008 1.0968166 -0.79024425 1.0045651 3.076129 -2166.5008 0 825800 -2166.5008 -2166.5008 -0.31241674 -0.642623 -0.36608652 0.071459289 -2166.5008 0 825900 -2166.5008 -2166.5008 -1.7869388 -0.30297632 -1.7828905 -3.2749496 -2166.5008 0 826000 -2166.5008 -2166.5008 0.0087204436 0.036700166 0.10110302 -0.11164185 -2166.5008 0 826100 -2166.5008 -2166.5008 0.082071607 -0.24174294 0.22693176 0.26102601 -2166.5008 0 826200 -2166.5008 -2166.5008 0.13360656 0.097205494 0.085195123 0.21841907 -2166.5008 0 826287 -2166.5008 -2166.5008 -0.08097547 -0.064792574 -0.037788123 -0.14034571 -2166.5008 0 Loop time of 1.62479 on 1 procs for 905 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 = -2166.46472034 -2166.50081784 -2166.50081784 Force two-norm initial, final = 11.3796 0.000628729 Force max component initial, final = 10.607 0.000526202 Final line search alpha, max atom move = 1 0.000526202 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 66.23 Neigh | 0.34417 | 0.34417 | 0.34417 | 0.0 | 21.18 Comm | 0.067677 | 0.067677 | 0.067677 | 0.0 | 4.17 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.06 Other | | 0.1356 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 352 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826287 -2165.9398 -2165.9398 800.62862 -387.70903 574.49224 2215.1026 -2165.9398 0 826300 -2165.9573 -2165.9573 102.80623 -104.60074 344.06558 68.953858 -2165.9573 0 826400 -2165.9616 -2165.9616 -94.601997 -153.72353 -75.423243 -54.659219 -2165.9616 0 826500 -2165.9617 -2165.9617 3.2698871 6.5272564 7.6804923 -4.3980874 -2165.9617 0 826600 -2165.9617 -2165.9617 -0.41757409 -0.91707175 -0.1447462 -0.19090432 -2165.9617 0 826700 -2165.9617 -2165.9617 -0.038597339 -0.060287427 -0.038703858 -0.016800731 -2165.9617 0 826800 -2165.9617 -2165.9617 -0.083038482 -0.079696937 -0.085777958 -0.083640551 -2165.9617 0 826900 -2165.9617 -2165.9617 -0.021390818 -0.054202076 -0.046994648 0.03702427 -2165.9617 0 826909 -2165.9617 -2165.9617 0.023724654 0.023705291 0.022371964 0.025096707 -2165.9617 0 Loop time of 1.19055 on 1 procs for 622 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 = -2165.93984766 -2165.96173108 -2165.96173108 Force two-norm initial, final = 8.85132 0.000184216 Force max component initial, final = 8.30737 9.41196e-05 Final line search alpha, max atom move = 1 9.41196e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73089 | 0.73089 | 0.73089 | 0.0 | 61.39 Neigh | 0.29292 | 0.29292 | 0.29292 | 0.0 | 24.60 Comm | 0.061132 | 0.061132 | 0.061132 | 0.0 | 5.13 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.1048 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 294 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826909 -2165.5896 -2165.5896 499.55175 -309.21441 352.05834 1455.8113 -2165.5896 0 827000 -2165.5991 -2165.5991 26.86552 -32.314273 45.537099 67.373735 -2165.5991 0 827100 -2165.5994 -2165.5994 -4.6768115 -5.829812 -1.5663834 -6.634239 -2165.5994 0 827200 -2165.5994 -2165.5994 -0.4546848 1.0831484 -1.5787504 -0.86845242 -2165.5994 0 827300 -2165.5994 -2165.5994 -0.68280226 -3.169616 0.64225482 0.47895443 -2165.5994 0 827367 -2165.5994 -2165.5994 -0.023144186 -0.21575085 -0.11509947 0.26141776 -2165.5994 0 Loop time of 0.929413 on 1 procs for 458 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 = -2165.58962127 -2165.59937392 -2165.59937392 Force two-norm initial, final = 5.83496 0.00155849 Force max component initial, final = 5.46084 0.000980579 Final line search alpha, max atom move = 1 0.000980579 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54997 | 0.54997 | 0.54997 | 0.0 | 59.17 Neigh | 0.26108 | 0.26108 | 0.26108 | 0.0 | 28.09 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 4.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.07671 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 244 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827367 -2165.4203 -2165.4203 254.83204 -126.91342 172.20251 719.20704 -2165.4203 0 827400 -2165.4224 -2165.4224 57.939322 0.62162466 121.50458 51.691759 -2165.4224 0 827500 -2165.4226 -2165.4226 -2.5995859 -2.0769065 16.414052 -22.135903 -2165.4226 0 827600 -2165.4227 -2165.4227 0.036653277 -0.013743646 2.5054035 -2.3817 -2165.4227 0 827700 -2165.4227 -2165.4227 0.024629227 -0.20746304 -0.088485452 0.36983617 -2165.4227 0 827800 -2165.4227 -2165.4227 0.3108382 0.23689569 0.075523858 0.62009504 -2165.4227 0 827900 -2165.4227 -2165.4227 -0.044315818 -0.34907931 0.074034198 0.14209766 -2165.4227 0 828000 -2165.4227 -2165.4227 -0.12441864 -0.28349777 -0.050746916 -0.039011226 -2165.4227 0 828100 -2165.4227 -2165.4227 -0.010740938 -0.022451765 -0.0081090417 -0.0016620069 -2165.4227 0 828200 -2165.4227 -2165.4227 0.015363708 0.021309453 -0.015449508 0.040231177 -2165.4227 0 828300 -2165.4227 -2165.4227 -0.020333157 -0.034359142 0.016002013 -0.042642343 -2165.4227 0 828334 -2165.4227 -2165.4227 0.0075976762 0.015037653 0.0079296765 -0.00017430121 -2165.4227 0 Loop time of 1.70201 on 1 procs for 967 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 = -2165.42027388 -2165.42266144 -2165.42266144 Force two-norm initial, final = 2.86279 6.51044e-05 Force max component initial, final = 2.69813 5.64185e-05 Final line search alpha, max atom move = 1 5.64185e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 71.04 Neigh | 0.27438 | 0.27438 | 0.27438 | 0.0 | 16.12 Comm | 0.063692 | 0.063692 | 0.063692 | 0.0 | 3.74 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.1536 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 244 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828334 -2165.4328 -2165.4328 -11.868502 6.2906335 -7.28533 -34.610811 -2165.4328 0 828400 -2165.4328 -2165.4328 0.071542784 0.0386389 -0.051109928 0.22709938 -2165.4328 0 828500 -2165.4328 -2165.4328 -0.031539195 -0.017306044 0.18910654 -0.26641808 -2165.4328 0 828600 -2165.4328 -2165.4328 -0.026196935 0.066575888 -0.077619812 -0.06754688 -2165.4328 0 828700 -2165.4328 -2165.4328 0.00057559538 -0.0094112463 0.0071993491 0.0039386834 -2165.4328 0 828715 -2165.4328 -2165.4328 0.0014757771 0.0065179336 -0.00048010291 -0.0016104995 -2165.4328 0 Loop time of 0.574156 on 1 procs for 381 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 = -2165.43277859 -2165.43278361 -2165.43278361 Force two-norm initial, final = 0.136716 6.54924e-05 Force max component initial, final = 0.129852 2.44537e-05 Final line search alpha, max atom move = 1 2.44537e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45093 | 0.45093 | 0.45093 | 0.0 | 78.54 Neigh | 0.046216 | 0.046216 | 0.046216 | 0.0 | 8.05 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 3.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.05484 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828715 -2165.628 -2165.628 -267.83086 147.47641 -173.05329 -777.9157 -2165.628 0 828800 -2165.6307 -2165.6307 2.0489613 3.741341 11.524343 -9.1188005 -2165.6307 0 828900 -2165.6308 -2165.6308 -2.727191 0.30665669 -4.2074568 -4.2807728 -2165.6308 0 829000 -2165.6308 -2165.6308 -1.0935142 -1.2138656 -2.6009992 0.53432234 -2165.6308 0 829100 -2165.6308 -2165.6308 0.053408879 0.078281621 0.051170308 0.030774708 -2165.6308 0 829200 -2165.6308 -2165.6308 -0.038150968 -0.062239163 -0.073335958 0.021122216 -2165.6308 0 829300 -2165.6308 -2165.6308 0.021011519 0.061377418 -0.087772209 0.08942935 -2165.6308 0 829400 -2165.6308 -2165.6308 -0.023172019 -0.029719289 -0.029203783 -0.010592984 -2165.6308 0 829500 -2165.6308 -2165.6308 0.0071042438 0.0070919076 0.0081079413 0.0061128825 -2165.6308 0 829573 -2165.6308 -2165.6308 0.00029746092 0.00071893957 0.00014401685 2.9426334e-05 -2165.6308 0 Loop time of 1.42868 on 1 procs for 858 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 = -2165.62797443 -2165.63077763 -2165.63077763 Force two-norm initial, final = 3.09034 2.77397e-06 Force max component initial, final = 2.91855 2.69706e-06 Final line search alpha, max atom move = 1 2.69706e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 70.12 Neigh | 0.23989 | 0.23989 | 0.23989 | 0.0 | 16.79 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 4.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1287 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 222 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829573 -2166.0041 -2166.0041 -507.39829 293.70133 -357.78094 -1458.1153 -2166.0041 0 829600 -2166.0133 -2166.0133 48.311723 78.547694 74.579425 -8.1919501 -2166.0133 0 829700 -2166.0143 -2166.0143 -15.302579 -62.852673 -1.1737176 18.118652 -2166.0143 0 829800 -2166.0145 -2166.0145 2.8525128 12.37477 0.76677912 -4.584011 -2166.0145 0 829900 -2166.0145 -2166.0145 -3.0091444 4.8943583 -3.9674382 -9.9543535 -2166.0145 0 830000 -2166.0145 -2166.0145 -1.7508248 -2.4009667 -3.0710126 0.21950505 -2166.0145 0 830100 -2166.0145 -2166.0145 0.22915562 -0.043434993 0.3593408 0.37156106 -2166.0145 0 830192 -2166.0145 -2166.0145 0.038447217 0.096376041 -0.00051390276 0.019479513 -2166.0145 0 Loop time of 1.33401 on 1 procs for 619 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 = -2166.0041397 -2166.01446216 -2166.01446216 Force two-norm initial, final = 5.83549 0.000476034 Force max component initial, final = 5.47012 0.000361495 Final line search alpha, max atom move = 1 0.000361495 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8101 | 0.8101 | 0.8101 | 0.0 | 60.73 Neigh | 0.36273 | 0.36273 | 0.36273 | 0.0 | 27.19 Comm | 0.052664 | 0.052664 | 0.052664 | 0.0 | 3.95 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.1077 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 326 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830192 -2166.5522 -2166.5522 -735.50457 406.59373 -520.53476 -2092.5727 -2166.5522 0 830200 -2166.5666 -2166.5666 69.241683 44.364068 17.838016 145.52297 -2166.5666 0 830300 -2166.5736 -2166.5736 57.922644 55.447858 88.215492 30.104581 -2166.5736 0 830400 -2166.5739 -2166.5739 2.8809841 7.0294153 -1.2264345 2.8399715 -2166.5739 0 830500 -2166.5739 -2166.5739 0.58168739 0.81846089 0.38006918 0.54653208 -2166.5739 0 830600 -2166.5739 -2166.5739 -0.87089664 -0.93541363 -0.5846801 -1.0925962 -2166.5739 0 830700 -2166.5739 -2166.5739 0.005067885 0.041505986 -0.015632477 -0.010669854 -2166.5739 0 830800 -2166.5739 -2166.5739 0.019105545 0.0093240537 0.02303611 0.02495647 -2166.5739 0 830830 -2166.5739 -2166.5739 0.01268441 0.023248128 0.0093806403 0.0054244605 -2166.5739 0 Loop time of 1.14168 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.55217273 -2166.57389279 -2166.57389279 Force two-norm initial, final = 8.37062 9.64805e-05 Force max component initial, final = 7.84924 8.71829e-05 Final line search alpha, max atom move = 1 8.71829e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72794 | 0.72794 | 0.72794 | 0.0 | 63.76 Neigh | 0.27146 | 0.27146 | 0.27146 | 0.0 | 23.78 Comm | 0.048835 | 0.048835 | 0.048835 | 0.0 | 4.28 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.09258 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 280 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830830 -2167.2542 -2167.2542 -925.88638 539.08793 -685.84896 -2630.8981 -2167.2542 0 830900 -2167.2881 -2167.2881 -8.9626359 -1.3350882 -12.795314 -12.757506 -2167.2881 0 831000 -2167.2892 -2167.2892 6.0892453 8.5694079 5.4294688 4.2688593 -2167.2892 0 831100 -2167.2893 -2167.2893 1.1684496 1.3136841 0.69807739 1.4935873 -2167.2893 0 831200 -2167.2893 -2167.2893 0.43850871 -1.0399632 2.2439756 0.11151377 -2167.2893 0 831300 -2167.2893 -2167.2893 -0.024634015 -0.15622765 -0.00079631467 0.08312192 -2167.2893 0 831400 -2167.2893 -2167.2893 -0.019140361 0.00046175994 -0.082244764 0.024361922 -2167.2893 0 831500 -2167.2893 -2167.2893 -0.064867636 -0.13140372 -0.03663271 -0.026566477 -2167.2893 0 831600 -2167.2893 -2167.2893 0.087521721 0.19125576 -0.10983711 0.18114651 -2167.2893 0 831683 -2167.2893 -2167.2893 -0.069391388 0.065649686 -0.17349943 -0.10032442 -2167.2893 0 Loop time of 1.52706 on 1 procs for 853 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 = -2167.25420976 -2167.28930158 -2167.28930158 Force two-norm initial, final = 10.5717 0.000860446 Force max component initial, final = 9.86661 0.000650541 Final line search alpha, max atom move = 1 0.000650541 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0057 | 1.0057 | 1.0057 | 0.0 | 65.86 Neigh | 0.33289 | 0.33289 | 0.33289 | 0.0 | 21.80 Comm | 0.064204 | 0.064204 | 0.064204 | 0.0 | 4.20 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.1232 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 345 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831683 -2168.0772 -2168.0772 -1081.9045 646.95383 -855.75731 -3036.9102 -2168.0772 0 831700 -2168.1176 -2168.1176 797.86089 776.8805 991.31598 625.3862 -2168.1176 0 831800 -2168.1242 -2168.1242 68.945906 100.91951 -1.0829644 107.00117 -2168.1242 0 831900 -2168.1246 -2168.1246 -14.987968 -25.741913 -11.352623 -7.8693694 -2168.1246 0 832000 -2168.1246 -2168.1246 -3.1497991 -1.176252 -8.1907696 -0.08237566 -2168.1246 0 832100 -2168.1246 -2168.1246 -0.30292669 0.80426393 0.62180784 -2.3348518 -2168.1246 0 832200 -2168.1246 -2168.1246 -0.004149197 -0.010145381 -0.0059163572 0.0036141469 -2168.1246 0 832211 -2168.1246 -2168.1246 0.0099884219 0.018632167 -0.0080449252 0.019378024 -2168.1246 0 Loop time of 1.08346 on 1 procs for 528 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 = -2168.07720243 -2168.12460307 -2168.12460307 Force two-norm initial, final = 12.2795 0.000110776 Force max component initial, final = 11.3865 7.26587e-05 Final line search alpha, max atom move = 1 7.26587e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64107 | 0.64107 | 0.64107 | 0.0 | 59.17 Neigh | 0.31939 | 0.31939 | 0.31939 | 0.0 | 29.48 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 4.28 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.07585 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 328 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832211 -2168.9586 -2168.9586 -1113.2843 808.69088 -990.29983 -3158.2438 -2168.9586 0 832300 -2169.01 -2169.01 -39.204773 -191.09259 10.338855 63.139413 -2169.01 0 832400 -2169.0112 -2169.0112 -5.1679193 -6.7644228 -8.0389794 -0.70035579 -2169.0112 0 832500 -2169.0112 -2169.0112 -4.5738429 -3.390097 -4.406575 -5.9248565 -2169.0112 0 832600 -2169.0112 -2169.0112 -0.61478914 0.29473962 -1.6458365 -0.49327052 -2169.0112 0 832700 -2169.0112 -2169.0112 0.16988593 0.2220957 0.46424817 -0.17668609 -2169.0112 0 832800 -2169.0112 -2169.0112 0.049369167 -0.16905497 0.30028615 0.016876322 -2169.0112 0 832900 -2169.0112 -2169.0112 0.010690098 -0.18815321 0.026418147 0.19380536 -2169.0112 0 832970 -2169.0112 -2169.0112 -0.06750621 0.071091188 -0.0048409614 -0.26876886 -2169.0112 0 Loop time of 1.49101 on 1 procs for 759 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 = -2168.95861026 -2169.01124343 -2169.01124343 Force two-norm initial, final = 12.9851 0.00114419 Force max component initial, final = 11.8381 0.00100749 Final line search alpha, max atom move = 1 0.00100749 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9417 | 0.9417 | 0.9417 | 0.0 | 63.16 Neigh | 0.36706 | 0.36706 | 0.36706 | 0.0 | 24.62 Comm | 0.069322 | 0.069322 | 0.069322 | 0.0 | 4.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.05 Other | | 0.112 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 391 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832970 -2169.7878 -2169.7878 -1043.1025 934.08571 -1103.5262 -2959.8669 -2169.7878 0 833000 -2169.8294 -2169.8294 -206.67546 -42.390282 -398.898 -178.73811 -2169.8294 0 833100 -2169.8332 -2169.8332 20.191777 9.7683177 29.551197 21.255817 -2169.8332 0 833200 -2169.8337 -2169.8337 -4.9708449 -2.0195481 -2.4372311 -10.455755 -2169.8337 0 833300 -2169.8337 -2169.8337 -3.1157754 0.41032318 -7.8275588 -1.9300905 -2169.8337 0 833400 -2169.8337 -2169.8337 -3.6726098 -7.652093 -1.7036978 -1.6620384 -2169.8337 0 833500 -2169.8337 -2169.8337 0.32268701 0.15252957 0.12708874 0.68844271 -2169.8337 0 833600 -2169.8337 -2169.8337 0.45093845 1.4227981 -0.58679627 0.51681356 -2169.8337 0 833700 -2169.8337 -2169.8337 0.038741272 0.021555793 -0.015655183 0.11032321 -2169.8337 0 833800 -2169.8337 -2169.8337 -0.016862254 -0.042423867 0.04635494 -0.054517835 -2169.8337 0 833815 -2169.8337 -2169.8337 0.004203437 -0.0020484467 -0.007623292 0.02228205 -2169.8337 0 Loop time of 1.58539 on 1 procs for 845 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 = -2169.78778248 -2169.83371513 -2169.83371513 Force two-norm initial, final = 12.5359 0.0001307 Force max component initial, final = 11.0914 8.35024e-05 Final line search alpha, max atom move = 1 8.35024e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 64.45 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 22.16 Comm | 0.0737 | 0.0737 | 0.0737 | 0.0 | 4.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1375 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48463 ave 48463 max 48463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48463 Ave neighs/atom = 417.784 Neighbor list builds = 352 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833815 -2170.4014 -2170.4014 -736.8538 1063.5183 -1152.588 -2121.4917 -2170.4014 0 833900 -2170.4252 -2170.4252 25.860383 15.465329 33.919759 28.196063 -2170.4252 0 834000 -2170.426 -2170.426 -1.617185 -2.2161911 -0.65991985 -1.975444 -2170.426 0 834100 -2170.426 -2170.426 0.14797273 1.7893054 -0.58350302 -0.76188424 -2170.426 0 834200 -2170.426 -2170.426 -0.36812941 -0.41143551 -0.38091412 -0.3120386 -2170.426 0 834300 -2170.426 -2170.426 -0.30238451 -0.42835551 -0.070622833 -0.40817518 -2170.426 0 834400 -2170.426 -2170.426 -0.012679376 -0.03765611 0.018459032 -0.018841049 -2170.426 0 834500 -2170.426 -2170.426 0.010218237 0.0050889544 0.013420823 0.012144933 -2170.426 0 834600 -2170.426 -2170.426 0.001179316 0.0037727848 0.0092602298 -0.0094950665 -2170.426 0 834700 -2170.426 -2170.426 3.3696224e-07 1.6430153e-05 9.6600277e-06 -2.5079294e-05 -2170.426 0 834800 -2170.426 -2170.426 -2.3013711e-07 -2.4272222e-07 -2.0015691e-07 -2.4753218e-07 -2170.426 0 834900 -2170.426 -2170.426 -1.6875338e-08 1.3042163e-09 1.5598122e-08 -6.7528352e-08 -2170.426 0 834902 -2170.426 -2170.426 -1.3828206e-07 7.4925209e-07 -9.6282819e-07 -2.0127007e-07 -2170.426 0 Loop time of 2.03903 on 1 procs for 1087 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 = -2170.40139031 -2170.4259898 -2170.4259898 Force two-norm initial, final = 10.0127 4.63704e-09 Force max component initial, final = 7.94777 3.60702e-09 Final line search alpha, max atom move = 1 3.60702e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 69.48 Neigh | 0.36499 | 0.36499 | 0.36499 | 0.0 | 17.90 Comm | 0.081945 | 0.081945 | 0.081945 | 0.0 | 4.02 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.06 Other | | 0.1739 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 270 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834902 -2170.5935 -2170.5935 -186.78646 1154.9301 -1108.9471 -606.34237 -2170.5935 0 835000 -2170.5964 -2170.5964 -11.858647 -79.477069 -4.9063626 48.807489 -2170.5964 0 835100 -2170.5965 -2170.5965 -1.263126 -0.36435316 1.0529399 -4.4779647 -2170.5965 0 835200 -2170.5965 -2170.5965 0.45757256 0.35538603 0.56726513 0.45006652 -2170.5965 0 835300 -2170.5965 -2170.5965 -1.1272424 -2.3354808 -1.9197333 0.87348701 -2170.5965 0 835400 -2170.5965 -2170.5965 0.0050831147 0.038209456 -0.018667491 -0.0042926214 -2170.5965 0 835500 -2170.5965 -2170.5965 0.0022939503 0.0082099761 -0.0013532408 2.5115693e-05 -2170.5965 0 835600 -2170.5965 -2170.5965 0.0048672743 0.0028577987 0.00347494 0.0082690842 -2170.5965 0 835700 -2170.5965 -2170.5965 -4.47829e-06 6.8148615e-05 1.1762081e-05 -9.3345567e-05 -2170.5965 0 835794 -2170.5965 -2170.5965 3.2992951e-08 -2.4795672e-09 -7.2204258e-09 1.0867885e-07 -2170.5965 0 Loop time of 1.48759 on 1 procs for 892 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 = -2170.59348713 -2170.59646658 -2170.59646658 Force two-norm initial, final = 6.43188 1.20099e-09 Force max component initial, final = 4.32597 4.07084e-10 Final line search alpha, max atom move = 1 4.07084e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 70.63 Neigh | 0.24024 | 0.24024 | 0.24024 | 0.0 | 16.15 Comm | 0.060531 | 0.060531 | 0.060531 | 0.0 | 4.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.135 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 240 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835794 -2170.1947 -2170.1947 538.14511 1150.0756 -963.18207 1427.5418 -2170.1947 0 835800 -2170.202 -2170.202 -71.506184 325.98526 -518.5984 -21.905413 -2170.202 0 835900 -2170.2052 -2170.2052 61.697663 95.316265 85.116778 4.659947 -2170.2052 0 836000 -2170.2053 -2170.2053 8.1353724 2.6330468 3.5709458 18.202125 -2170.2053 0 836100 -2170.2053 -2170.2053 -0.6899818 -0.88031455 -0.70383817 -0.48579268 -2170.2053 0 836200 -2170.2053 -2170.2053 2.7410573 1.1854013 2.6528801 4.3848903 -2170.2053 0 836300 -2170.2053 -2170.2053 -0.27384299 -0.1878853 -0.28988345 -0.34376021 -2170.2053 0 836400 -2170.2053 -2170.2053 -0.10133217 -0.08608345 -0.092342417 -0.12557065 -2170.2053 0 836500 -2170.2053 -2170.2053 -0.068663058 0.087410697 -0.15052866 -0.14287121 -2170.2053 0 836600 -2170.2053 -2170.2053 0.0020195578 0.0026881023 0.0017332193 0.0016373519 -2170.2053 0 836604 -2170.2053 -2170.2053 -0.0037106733 -0.0034593448 -0.0034271157 -0.0042455594 -2170.2053 0 Loop time of 1.52598 on 1 procs for 810 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 = -2170.19470303 -2170.20527124 -2170.20527124 Force two-norm initial, final = 7.83182 3.45696e-05 Force max component initial, final = 5.34685 1.59013e-05 Final line search alpha, max atom move = 1 1.59013e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 65.79 Neigh | 0.3296 | 0.3296 | 0.3296 | 0.0 | 21.60 Comm | 0.061202 | 0.061202 | 0.061202 | 0.0 | 4.01 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1301 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 326 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836604 -2169.1838 -2169.1838 1344.6302 1028.6613 -726.67318 3731.9026 -2169.1838 0 836700 -2169.2478 -2169.2478 -66.198708 -210.65577 137.42418 -125.36453 -2169.2478 0 836800 -2169.2486 -2169.2486 -2.0727815 -4.7107272 3.1297675 -4.6373848 -2169.2486 0 836900 -2169.2487 -2169.2487 -1.7191215 -2.0525735 -0.24704419 -2.857747 -2169.2487 0 837000 -2169.2487 -2169.2487 0.39792523 0.46418761 1.3030771 -0.57348904 -2169.2487 0 837100 -2169.2487 -2169.2487 -0.10670013 -0.68261127 -0.11095726 0.47346815 -2169.2487 0 837200 -2169.2487 -2169.2487 -0.094856312 -0.45543046 0.1607075 0.010154022 -2169.2487 0 837286 -2169.2487 -2169.2487 0.065061833 0.27152342 0.0755671 -0.15190502 -2169.2487 0 Loop time of 1.30463 on 1 procs for 682 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 = -2169.1838184 -2169.24866784 -2169.24866784 Force two-norm initial, final = 15.0227 0.00124857 Force max component initial, final = 13.9795 0.00101737 Final line search alpha, max atom move = 1 0.00101737 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79338 | 0.79338 | 0.79338 | 0.0 | 60.81 Neigh | 0.35304 | 0.35304 | 0.35304 | 0.0 | 27.06 Comm | 0.055784 | 0.055784 | 0.055784 | 0.0 | 4.28 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.1016 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 364 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837286 -2167.7256 -2167.7256 2023.5425 816.99933 -460.49318 5714.1214 -2167.7256 0 837300 -2167.8399 -2167.8399 -32.421038 -197.01224 120.47342 -20.724294 -2167.8399 0 837400 -2167.8672 -2167.8672 -40.612341 -40.221496 -32.504066 -49.11146 -2167.8672 0 837500 -2167.8677 -2167.8677 -65.187401 -24.095105 -42.405289 -129.06181 -2167.8677 0 837600 -2167.8678 -2167.8678 2.6037295 2.9871966 -0.27289002 5.096882 -2167.8678 0 837700 -2167.8678 -2167.8678 -0.50186883 -0.83188558 -6.2801097 5.6063888 -2167.8678 0 837800 -2167.8679 -2167.8679 -1.2786369 -2.9486452 3.6938572 -4.5811227 -2167.8679 0 837900 -2167.8679 -2167.8679 -0.082965983 -0.10689464 -0.25475358 0.11275027 -2167.8679 0 837948 -2167.8679 -2167.8679 0.22672703 0.12895491 0.32959834 0.22162785 -2167.8679 0 Loop time of 1.40544 on 1 procs for 662 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 = -2167.72555657 -2167.86785109 -2167.86785109 Force two-norm initial, final = 22.1153 0.00172734 Force max component initial, final = 21.411 0.00123561 Final line search alpha, max atom move = 1 0.00123561 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80986 | 0.80986 | 0.80986 | 0.0 | 57.62 Neigh | 0.4249 | 0.4249 | 0.4249 | 0.0 | 30.23 Comm | 0.059767 | 0.059767 | 0.059767 | 0.0 | 4.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.1101 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48436 ave 48436 max 48436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48436 Ave neighs/atom = 417.552 Neighbor list builds = 446 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837948 -2166.0674 -2166.0674 2385.5291 487.74528 -248.92242 6917.7644 -2166.0674 0 838000 -2166.2602 -2166.2602 14.441899 42.105904 69.455818 -68.236025 -2166.2602 0 838100 -2166.267 -2166.267 -68.217053 -71.752005 -29.300098 -103.59905 -2166.267 0 838200 -2166.267 -2166.267 2.451075 -2.7249982 2.993401 7.0848222 -2166.267 0 838300 -2166.267 -2166.267 -1.0624393 0.53498551 1.843307 -5.5656104 -2166.267 0 838400 -2166.267 -2166.267 -8.4204245 -3.2692857 11.365836 -33.357824 -2166.267 0 838500 -2166.267 -2166.267 0.11641405 0.090794414 0.25634176 0.0021059707 -2166.267 0 838600 -2166.267 -2166.267 0.049662841 0.063210635 0.025457884 0.060320003 -2166.267 0 838700 -2166.267 -2166.267 -0.053666144 -0.2552219 0.16470198 -0.070478517 -2166.267 0 838767 -2166.267 -2166.267 0.15373904 0.25213316 0.03430854 0.17477541 -2166.267 0 Loop time of 1.57223 on 1 procs for 819 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 = -2166.06742323 -2166.2670409 -2166.2670409 Force two-norm initial, final = 26.5144 0.00131331 Force max component initial, final = 25.9325 0.000945771 Final line search alpha, max atom move = 1 0.000945771 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96138 | 0.96138 | 0.96138 | 0.0 | 61.15 Neigh | 0.4122 | 0.4122 | 0.4122 | 0.0 | 26.22 Comm | 0.065401 | 0.065401 | 0.065401 | 0.0 | 4.16 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1322 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 403 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838767 -2164.404 -2164.404 2478.6391 172.18898 -101.78845 7365.5168 -2164.404 0 838800 -2164.6022 -2164.6022 -317.0693 -1422.5849 264.13544 207.24155 -2164.6022 0 838900 -2164.622 -2164.622 -9.5903733 -31.082295 15.585644 -13.274469 -2164.622 0 839000 -2164.6231 -2164.6231 -6.1145315 7.6540798 -18.08872 -7.9089541 -2164.6231 0 839100 -2164.6232 -2164.6232 5.7021619 5.683219 3.2417494 8.1815175 -2164.6232 0 839200 -2164.6232 -2164.6232 -0.32509551 -0.36372494 0.63719489 -1.2487565 -2164.6232 0 839300 -2164.6232 -2164.6232 -0.96525528 0.35415323 -2.0710574 -1.1788617 -2164.6232 0 839400 -2164.6232 -2164.6232 9.8311682 10.285014 7.5215741 11.686916 -2164.6232 0 839500 -2164.6232 -2164.6232 -0.0077118341 0.16776691 -0.41021162 0.21930921 -2164.6232 0 839600 -2164.6232 -2164.6232 -0.11102021 0.24146653 -0.29211 -0.28241715 -2164.6232 0 839700 -2164.6232 -2164.6232 0.82138147 1.2527322 0.59952554 0.61188669 -2164.6232 0 839785 -2164.6232 -2164.6232 -0.1139839 0.012228903 -0.21957896 -0.13460165 -2164.6232 0 Loop time of 2.1229 on 1 procs for 1018 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 = -2164.40401989 -2164.62324268 -2164.62324268 Force two-norm initial, final = 28.1548 0.001049 Force max component initial, final = 27.6257 0.000824008 Final line search alpha, max atom move = 1 0.000824008 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 60.00 Neigh | 0.61724 | 0.61724 | 0.61724 | 0.0 | 29.08 Comm | 0.083267 | 0.083267 | 0.083267 | 0.0 | 3.92 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.05 Other | | 0.1473 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 565 Dangerous builds = 390 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839785 -2162.8526 -2162.8526 2370.8905 -58.839592 -29.19692 7200.7081 -2162.8526 0 839800 -2163.0265 -2163.0265 601.65357 -280.82225 2578.7907 -493.00772 -2163.0265 0 839900 -2163.0574 -2163.0574 -308.52173 -359.5471 -218.08362 -347.93448 -2163.0574 0 840000 -2163.0588 -2163.0588 -1.2923606 -7.1947895 2.9268301 0.3908775 -2163.0588 0 840100 -2163.0589 -2163.0589 0.25377868 -8.5455332 14.345052 -5.0381825 -2163.0589 0 840200 -2163.0589 -2163.0589 0.07830106 1.8903177 2.3072107 -3.9626252 -2163.0589 0 840300 -2163.0589 -2163.0589 0.030608326 0.010469854 0.0018611581 0.079493965 -2163.0589 0 840400 -2163.0589 -2163.0589 -0.016250931 0.0052026586 -0.026800767 -0.027154684 -2163.0589 0 840429 -2163.0589 -2163.0589 0.057391704 0.039985254 0.095010917 0.037178942 -2163.0589 0 Loop time of 1.34009 on 1 procs for 644 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 = -2162.85264471 -2163.05890536 -2163.05890536 Force two-norm initial, final = 27.5183 0.000428978 Force max component initial, final = 27.0231 0.000356745 Final line search alpha, max atom move = 1 0.000356745 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77499 | 0.77499 | 0.77499 | 0.0 | 57.83 Neigh | 0.39828 | 0.39828 | 0.39828 | 0.0 | 29.72 Comm | 0.056013 | 0.056013 | 0.056013 | 0.0 | 4.18 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.11 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 378 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840429 -2161.4626 -2161.4626 2181.5666 -186.03263 29.325994 6701.4065 -2161.4626 0 840500 -2161.6316 -2161.6316 -76.61329 -197.38592 -25.192109 -7.2618402 -2161.6316 0 840600 -2161.6387 -2161.6387 4.4715263 3.6710498 28.281851 -18.538322 -2161.6387 0 840700 -2161.6391 -2161.6391 -0.622536 -3.4419143 2.8159843 -1.2416781 -2161.6391 0 840800 -2161.6391 -2161.6391 -1.0720687 0.47661737 -2.8217484 -0.87107517 -2161.6391 0 840900 -2161.6391 -2161.6391 0.027365275 0.052962096 -0.081063298 0.11019703 -2161.6391 0 841000 -2161.6391 -2161.6391 0.076118166 -0.0068375505 0.1389735 0.096218553 -2161.6391 0 841100 -2161.6391 -2161.6391 0.026684458 -0.047036405 -0.10138256 0.22847234 -2161.6391 0 841200 -2161.6391 -2161.6391 -0.017448006 0.058601778 0.063085809 -0.1740316 -2161.6391 0 841300 -2161.6391 -2161.6391 -0.035744827 -0.040390783 0.00079279394 -0.067636492 -2161.6391 0 841400 -2161.6391 -2161.6391 0.016755935 0.038498717 -0.029794155 0.041563241 -2161.6391 0 841500 -2161.6391 -2161.6391 0.020866101 0.037480015 0.016893641 0.0082246483 -2161.6391 0 841600 -2161.6391 -2161.6391 0.031003484 0.0019055866 0.049060371 0.042044494 -2161.6391 0 841700 -2161.6391 -2161.6391 0.0014007204 0.001549949 0.0011374967 0.0015147155 -2161.6391 0 841800 -2161.6391 -2161.6391 0.0031799179 0.0060863363 0.0027646833 0.00068873396 -2161.6391 0 841900 -2161.6391 -2161.6391 -3.5351109e-06 -7.7754415e-05 -8.0315267e-05 0.00014746435 -2161.6391 0 842000 -2161.6391 -2161.6391 -1.0148121e-08 -1.7256452e-07 1.1697506e-07 2.5145096e-08 -2161.6391 0 842058 -2161.6391 -2161.6391 -1.1539599e-08 -1.5827036e-08 -2.8281642e-11 -1.876348e-08 -2161.6391 0 Loop time of 2.61339 on 1 procs for 1629 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 = -2161.46264647 -2161.63911081 -2161.63911081 Force two-norm initial, final = 25.6174 1.02503e-10 Force max component initial, final = 25.1638 7.04547e-11 Final line search alpha, max atom move = 1 7.04547e-11 Iterations, force evaluations = 1629 3258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9468 | 1.9468 | 1.9468 | 0.0 | 74.49 Neigh | 0.32134 | 0.32134 | 0.32134 | 0.0 | 12.30 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 3.89 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.02 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.07 Other | | 0.2415 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 326 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842058 -2161.3604 -2161.3604 397.68262 97.009089 -116.00974 1212.0485 -2161.3604 0 842100 -2161.3664 -2161.3664 -3.8089627 1.3706066 -33.226012 20.428518 -2161.3664 0 842200 -2161.3668 -2161.3668 1.1641075 0.15082781 2.7378688 0.60362585 -2161.3668 0 842300 -2161.3668 -2161.3668 -5.8570124 -1.4900098 -7.9627169 -8.1183106 -2161.3668 0 842400 -2161.3668 -2161.3668 -0.69920422 -0.14794619 -2.2145158 0.26484931 -2161.3668 0 842500 -2161.3668 -2161.3668 -0.057144465 -0.032624009 -0.091436862 -0.047372525 -2161.3668 0 842600 -2161.3668 -2161.3668 -0.0048833435 -0.057249154 -0.0013147241 0.043913848 -2161.3668 0 842700 -2161.3668 -2161.3668 -0.0032119009 0.0096541297 -0.014468153 -0.0048216795 -2161.3668 0 842800 -2161.3668 -2161.3668 -0.00011708067 0.0021895575 -0.0020848561 -0.00045594343 -2161.3668 0 842900 -2161.3668 -2161.3668 -6.7401835e-08 3.7346179e-07 4.272117e-07 -1.002879e-06 -2161.3668 0 842906 -2161.3668 -2161.3668 -2.2980993e-07 -2.2822975e-07 -1.9622332e-07 -2.6497673e-07 -2161.3668 0 Loop time of 1.42309 on 1 procs for 848 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 = -2161.36039933 -2161.36680802 -2161.36680802 Force two-norm initial, final = 4.66602 4.50827e-09 Force max component initial, final = 4.55375 9.95533e-10 Final line search alpha, max atom move = 1 9.95533e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97809 | 0.97809 | 0.97809 | 0.0 | 68.73 Neigh | 0.2486 | 0.2486 | 0.2486 | 0.0 | 17.47 Comm | 0.056599 | 0.056599 | 0.056599 | 0.0 | 3.98 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.1387 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 260 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842906 -2159.9815 -2159.9815 1946.9502 -221.75321 27.194886 6035.409 -2159.9815 0 843000 -2160.1214 -2160.1214 -65.628919 -68.31949 -38.328057 -90.23921 -2160.1214 0 843100 -2160.1233 -2160.1233 2.0863657 -49.261063 107.82443 -52.30427 -2160.1233 0 843200 -2160.1235 -2160.1235 3.3574931 3.1408148 9.9357721 -3.0041076 -2160.1235 0 843300 -2160.1235 -2160.1235 1.5738934 0.65554871 2.2715092 1.7946224 -2160.1235 0 843400 -2160.1235 -2160.1235 1.7333532 0.25184114 2.3417348 2.6064837 -2160.1235 0 843500 -2160.1235 -2160.1235 0.14643488 -0.46340199 1.2140495 -0.31134289 -2160.1235 0 843600 -2160.1235 -2160.1235 0.75555436 0.57614434 -0.25208047 1.9425992 -2160.1235 0 843700 -2160.1235 -2160.1235 0.35065945 0.40667878 0.13802013 0.50727943 -2160.1235 0 843800 -2160.1235 -2160.1235 0.085373808 0.17458823 -0.064890642 0.14642384 -2160.1235 0 843900 -2160.1235 -2160.1235 0.027065098 -0.0015666003 0.053375191 0.029386704 -2160.1235 0 844000 -2160.1235 -2160.1235 0.0010562744 -0.0005015514 0.0023657778 0.0013045969 -2160.1235 0 844100 -2160.1235 -2160.1235 -9.3558571e-07 -1.640407e-06 -1.8336885e-06 6.6733835e-07 -2160.1235 0 844114 -2160.1235 -2160.1235 1.6175249e-08 -5.5560022e-06 8.8667745e-06 -3.2622465e-06 -2160.1235 0 Loop time of 2.34273 on 1 procs for 1208 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 = -2159.98146271 -2160.12350286 -2160.12350286 Force two-norm initial, final = 23.0771 4.14061e-08 Force max component initial, final = 22.678 3.33321e-08 Final line search alpha, max atom move = 1 3.33321e-08 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6235 | 1.6235 | 1.6235 | 0.0 | 69.30 Neigh | 0.39294 | 0.39294 | 0.39294 | 0.0 | 16.77 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 4.31 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.05 Other | | 0.2239 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 394 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844114 -2158.9626 -2158.9626 1631.8023 -299.70234 32.194899 5162.9142 -2158.9626 0 844200 -2159.0654 -2159.0654 -169.51745 -306.39351 -82.983454 -119.17539 -2159.0654 0 844300 -2159.0677 -2159.0677 -1.7228986 9.6617585 -7.1457482 -7.6847062 -2159.0677 0 844400 -2159.0677 -2159.0677 14.198339 -0.78548965 -2.2660777 45.646585 -2159.0677 0 844500 -2159.0677 -2159.0677 -1.7683225 -2.7399251 -1.9688221 -0.59622041 -2159.0677 0 844600 -2159.0677 -2159.0677 0.94262454 0.55428675 0.69562005 1.5779668 -2159.0677 0 844700 -2159.0677 -2159.0677 0.037502766 0.00098166221 0.0022758371 0.1092508 -2159.0677 0 844800 -2159.0677 -2159.0677 0.031510711 -0.025149737 -0.024178805 0.14386068 -2159.0677 0 844900 -2159.0677 -2159.0677 -0.21529802 -0.30071896 -0.15815772 -0.18701738 -2159.0677 0 845000 -2159.0677 -2159.0677 -0.0060807662 -0.00056516509 -0.023448299 0.0057711655 -2159.0677 0 845100 -2159.0677 -2159.0677 -1.9149809e-05 -0.00025888486 0.00015375041 4.7685024e-05 -2159.0677 0 845189 -2159.0677 -2159.0677 3.1678808e-05 -2.0998503e-05 -4.8389791e-05 0.00016442472 -2159.0677 0 Loop time of 1.80001 on 1 procs for 1075 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.96258486 -2159.06772062 -2159.06772062 Force two-norm initial, final = 19.7647 6.5044e-07 Force max component initial, final = 19.4096 6.18138e-07 Final line search alpha, max atom move = 1 6.18138e-07 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 68.52 Neigh | 0.33301 | 0.33301 | 0.33301 | 0.0 | 18.50 Comm | 0.07372 | 0.07372 | 0.07372 | 0.0 | 4.10 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.06 Other | | 0.1586 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 344 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845189 -2158.1209 -2158.1209 1349.7403 -308.91137 54.932115 4303.2 -2158.1209 0 845200 -2158.1795 -2158.1795 472.70076 115.29488 114.1632 1188.6442 -2158.1795 0 845300 -2158.1944 -2158.1944 5.5372593 -2.4799162 11.802887 7.2888068 -2158.1944 0 845400 -2158.1946 -2158.1946 -0.6547303 1.2426587 0.49073115 -3.6975808 -2158.1946 0 845500 -2158.1946 -2158.1946 -0.30401083 -0.047027046 -0.59377017 -0.27123527 -2158.1946 0 845600 -2158.1947 -2158.1947 -0.029090347 0.18496387 0.67376313 -0.94599803 -2158.1947 0 845700 -2158.1947 -2158.1947 -0.71802048 -1.0455811 -0.85621905 -0.25226124 -2158.1947 0 845800 -2158.1947 -2158.1947 -0.22886767 -0.15664314 -0.078413738 -0.45154613 -2158.1947 0 845900 -2158.1947 -2158.1947 0.040530537 0.0013124528 0.087003211 0.033275947 -2158.1947 0 846000 -2158.1947 -2158.1947 -0.054163815 -0.060479125 -0.12632123 0.024308914 -2158.1947 0 846100 -2158.1947 -2158.1947 -0.0078641088 -0.0094083634 -0.0041239719 -0.010059991 -2158.1947 0 846200 -2158.1947 -2158.1947 -0.020877055 -0.054838241 0.011532278 -0.019325201 -2158.1947 0 846234 -2158.1947 -2158.1947 -0.0268149 -0.029666867 -0.068914331 0.018136498 -2158.1947 0 Loop time of 1.94023 on 1 procs for 1045 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 = -2158.12089223 -2158.19465518 -2158.19465518 Force two-norm initial, final = 16.4903 0.000298124 Force max component initial, final = 16.1847 0.000259281 Final line search alpha, max atom move = 1 0.000259281 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 64.34 Neigh | 0.45604 | 0.45604 | 0.45604 | 0.0 | 23.50 Comm | 0.073583 | 0.073583 | 0.073583 | 0.0 | 3.79 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.06 Other | | 0.161 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 384 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846234 -2157.4481 -2157.4481 1078.9014 -266.69306 44.069399 3459.328 -2157.4481 0 846300 -2157.4944 -2157.4944 61.591396 24.582936 125.49054 34.700712 -2157.4944 0 846400 -2157.4962 -2157.4962 -26.879614 -51.184433 -34.496062 5.0416512 -2157.4962 0 846500 -2157.4963 -2157.4963 1.069334 -0.43185843 3.0806022 0.55925815 -2157.4963 0 846600 -2157.4963 -2157.4963 0.28199028 0.14589898 0.22920922 0.47086265 -2157.4963 0 846700 -2157.4963 -2157.4963 0.18440226 0.29049569 0.50590574 -0.24319464 -2157.4963 0 846800 -2157.4963 -2157.4963 0.10178825 0.14793531 -0.13695206 0.29438149 -2157.4963 0 846900 -2157.4963 -2157.4963 0.19046235 -0.18068036 0.06029446 0.69177293 -2157.4963 0 847000 -2157.4963 -2157.4963 0.20309813 0.17086841 0.25646439 0.1819616 -2157.4963 0 847079 -2157.4963 -2157.4963 -0.047570415 0.017828031 -0.087989771 -0.072549505 -2157.4963 0 Loop time of 1.59544 on 1 procs for 845 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 = -2157.44810876 -2157.49630911 -2157.49630911 Force two-norm initial, final = 13.2622 0.000443252 Force max component initial, final = 13.0158 0.000331157 Final line search alpha, max atom move = 1 0.000331157 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 64.05 Neigh | 0.37861 | 0.37861 | 0.37861 | 0.0 | 23.73 Comm | 0.065536 | 0.065536 | 0.065536 | 0.0 | 4.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1283 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 372 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847079 -2156.9365 -2156.9365 802.40081 -257.37655 44.8096 2619.7694 -2156.9365 0 847100 -2156.9604 -2156.9604 37.440817 138.03221 62.252655 -87.962409 -2156.9604 0 847200 -2156.9645 -2156.9645 3.2770518 49.181403 -103.49603 64.145779 -2156.9645 0 847300 -2156.9647 -2156.9647 0.90973997 3.7394467 -0.084719142 -0.92550769 -2156.9647 0 847400 -2156.9647 -2156.9647 -5.1413754 -11.655176 0.90031419 -4.6692643 -2156.9647 0 847500 -2156.9647 -2156.9647 0.18922656 0.63080794 0.23544574 -0.298574 -2156.9647 0 847600 -2156.9647 -2156.9647 0.29961284 0.3482058 -0.13897947 0.68961217 -2156.9647 0 847700 -2156.9647 -2156.9647 -0.00014535292 0.30196804 0.08010272 -0.38250682 -2156.9647 0 847800 -2156.9647 -2156.9647 -0.30023944 -0.60904933 -0.30187269 0.010203686 -2156.9647 0 847900 -2156.9647 -2156.9647 -0.16310599 -0.34922737 -0.12487341 -0.015217173 -2156.9647 0 848000 -2156.9647 -2156.9647 0.04418345 0.077142496 0.023961423 0.031446432 -2156.9647 0 848007 -2156.9647 -2156.9647 0.0082526213 0.0023769907 -0.0050574096 0.027438283 -2156.9647 0 Loop time of 1.57984 on 1 procs for 928 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 = -2156.93653049 -2156.96471908 -2156.96471908 Force two-norm initial, final = 10.0643 0.000107184 Force max component initial, final = 9.86006 0.00010327 Final line search alpha, max atom move = 1 0.00010327 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 67.49 Neigh | 0.31181 | 0.31181 | 0.31181 | 0.0 | 19.74 Comm | 0.064924 | 0.064924 | 0.064924 | 0.0 | 4.11 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1357 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 334 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848007 -2156.579 -2156.579 553.18155 -173.46162 3.028916 1829.9773 -2156.579 0 848100 -2156.5926 -2156.5926 24.301186 10.201912 20.379467 42.322181 -2156.5926 0 848200 -2156.5929 -2156.5929 -9.0704669 -14.359163 -9.2078572 -3.6443805 -2156.5929 0 848300 -2156.5929 -2156.5929 0.89494599 -0.1528264 1.7050467 1.1326177 -2156.5929 0 848400 -2156.5929 -2156.5929 0.30731048 -0.15659741 0.59363619 0.48489265 -2156.5929 0 848500 -2156.5929 -2156.5929 0.19608594 0.19038526 0.31215113 0.085721434 -2156.5929 0 848600 -2156.5929 -2156.5929 0.16101584 0.27723664 -0.1035709 0.30938178 -2156.5929 0 848700 -2156.5929 -2156.5929 0.052244429 0.1283339 0.12287733 -0.094477943 -2156.5929 0 848759 -2156.5929 -2156.5929 0.077570625 0.08402055 0.098079664 0.05061166 -2156.5929 0 Loop time of 1.38962 on 1 procs for 752 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 = -2156.57896621 -2156.59289737 -2156.59289737 Force two-norm initial, final = 7.02705 0.000657006 Force max component initial, final = 6.88917 0.00036929 Final line search alpha, max atom move = 1 0.00036929 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95164 | 0.95164 | 0.95164 | 0.0 | 68.48 Neigh | 0.27286 | 0.27286 | 0.27286 | 0.0 | 19.64 Comm | 0.053737 | 0.053737 | 0.053737 | 0.0 | 3.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.1104 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 286 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848759 -2156.3696 -2156.3696 325.16975 -96.562241 14.367741 1057.7038 -2156.3696 0 848800 -2156.3741 -2156.3741 -19.878439 -28.964861 -40.367124 9.696669 -2156.3741 0 848900 -2156.3744 -2156.3744 -7.5294532 -20.462397 -4.6904634 2.5645009 -2156.3744 0 849000 -2156.3744 -2156.3744 0.71857773 0.80306822 1.0350823 0.31758269 -2156.3744 0 849100 -2156.3744 -2156.3744 -2.7873045 -3.1785061 -1.8785942 -3.3048134 -2156.3744 0 849200 -2156.3744 -2156.3744 0.16776926 0.17616198 0.24328191 0.083863883 -2156.3744 0 849300 -2156.3744 -2156.3744 0.074877134 0.10333878 0.17699289 -0.05570027 -2156.3744 0 849400 -2156.3744 -2156.3744 0.028176568 0.055156139 0.13427711 -0.10490354 -2156.3744 0 849500 -2156.3744 -2156.3744 0.036772525 -0.061116114 0.041944395 0.12948929 -2156.3744 0 849598 -2156.3744 -2156.3744 0.0039376612 0.018922426 -0.013091602 0.0059821596 -2156.3744 0 Loop time of 1.3808 on 1 procs for 839 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 = -2156.36962841 -2156.37443466 -2156.37443466 Force two-norm initial, final = 4.06178 8.98425e-05 Force max component initial, final = 3.98253 7.12556e-05 Final line search alpha, max atom move = 1 7.12556e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9817 | 0.9817 | 0.9817 | 0.0 | 71.10 Neigh | 0.21912 | 0.21912 | 0.21912 | 0.0 | 15.87 Comm | 0.054825 | 0.054825 | 0.054825 | 0.0 | 3.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.07 Other | | 0.1241 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 236 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849598 -2156.3066 -2156.3066 114.93602 3.6567689 18.819903 322.33138 -2156.3066 0 849600 -2156.3067 -2156.3067 -7.8353086 7.5715634 7.3644859 -38.441975 -2156.3067 0 849700 -2156.3071 -2156.3071 -9.5074099 -12.579967 -8.3207345 -7.6215285 -2156.3071 0 849800 -2156.3071 -2156.3071 0.12490027 -0.054221795 0.50927683 -0.080354229 -2156.3071 0 849900 -2156.3071 -2156.3071 -0.10052212 -0.009919418 -0.13661491 -0.15503202 -2156.3071 0 850000 -2156.3071 -2156.3071 0.0065558225 0.0090477521 -0.064044437 0.074664152 -2156.3071 0 850100 -2156.3071 -2156.3071 0.030291518 0.12476398 -0.007545643 -0.026343786 -2156.3071 0 850200 -2156.3071 -2156.3071 -0.025007846 -0.015972997 -0.038116493 -0.020934047 -2156.3071 0 850300 -2156.3071 -2156.3071 -0.0041082597 0.00033579051 -0.0013300362 -0.011330533 -2156.3071 0 850400 -2156.3071 -2156.3071 0.0055882508 -0.0050261889 0.017820055 0.0039708864 -2156.3071 0 850500 -2156.3071 -2156.3071 0.0019002285 0.0018630966 0.0022524104 0.0015851786 -2156.3071 0 850600 -2156.3071 -2156.3071 0.00021870088 0.0032188747 -0.0010674923 -0.0014952798 -2156.3071 0 850700 -2156.3071 -2156.3071 -0.0010008332 -0.001322917 -0.0012525826 -0.00042700007 -2156.3071 0 850800 -2156.3071 -2156.3071 3.6780774e-07 8.0897541e-07 6.0883151e-08 2.3356466e-07 -2156.3071 0 850900 -2156.3071 -2156.3071 2.2202218e-07 2.4333015e-08 5.8633555e-07 5.5397993e-08 -2156.3071 0 850932 -2156.3071 -2156.3071 8.2813334e-08 4.272985e-07 1.0093681e-08 -1.8895218e-07 -2156.3071 0 Loop time of 2.08703 on 1 procs for 1334 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 = -2156.30663558 -2156.30710214 -2156.30710214 Force two-norm initial, final = 1.23556 1.78127e-09 Force max component initial, final = 1.21379 1.60911e-09 Final line search alpha, max atom move = 1 1.60911e-09 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 79.07 Neigh | 0.15115 | 0.15115 | 0.15115 | 0.0 | 7.24 Comm | 0.079385 | 0.079385 | 0.079385 | 0.0 | 3.80 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.07 Other | | 0.2045 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850932 -2156.3894 -2156.3894 -116.4235 37.37794 -13.570112 -373.07833 -2156.3894 0 851000 -2156.39 -2156.39 -5.7140544 -15.840033 -1.3144143 0.012284201 -2156.39 0 851100 -2156.39 -2156.39 0.25426621 4.9691065 4.6464493 -8.8527572 -2156.39 0 851200 -2156.39 -2156.39 -0.1291903 -0.21851186 -0.10280223 -0.066256799 -2156.39 0 851300 -2156.39 -2156.39 -0.45983308 -1.4181834 0.62926973 -0.59058556 -2156.39 0 851382 -2156.39 -2156.39 -0.013935045 -0.028807996 -0.0072458478 -0.0057512909 -2156.39 0 Loop time of 0.784417 on 1 procs for 450 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 = -2156.38937089 -2156.39002098 -2156.39002098 Force two-norm initial, final = 1.43632 0.000185226 Force max component initial, final = 1.40493 0.00010848 Final line search alpha, max atom move = 1 0.00010848 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52361 | 0.52361 | 0.52361 | 0.0 | 66.75 Neigh | 0.16122 | 0.16122 | 0.16122 | 0.0 | 20.55 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 4.11 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.06671 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851382 -2156.6175 -2156.6175 -337.57967 97.676692 -16.157692 -1094.258 -2156.6175 0 851400 -2156.6218 -2156.6218 19.130322 24.088181 11.837812 21.464974 -2156.6218 0 851500 -2156.6227 -2156.6227 16.958268 18.007633 25.58767 7.2795025 -2156.6227 0 851600 -2156.6228 -2156.6228 -9.8537523 -16.45531 0.50472712 -13.610674 -2156.6228 0 851700 -2156.6228 -2156.6228 0.22857168 0.16341252 0.36582827 0.15647426 -2156.6228 0 851800 -2156.6228 -2156.6228 -0.51129786 -0.22265498 -1.163509 -0.14772956 -2156.6228 0 851900 -2156.6228 -2156.6228 0.022219915 0.050421495 -0.021021121 0.037259371 -2156.6228 0 852000 -2156.6228 -2156.6228 0.007907001 -0.0012442808 -0.0071565747 0.032121859 -2156.6228 0 852100 -2156.6228 -2156.6228 0.0036355829 -0.0014462187 0.0055943583 0.0067586089 -2156.6228 0 852200 -2156.6228 -2156.6228 1.4404349e-06 -5.7090012e-05 -4.5166829e-05 0.00010657815 -2156.6228 0 852300 -2156.6228 -2156.6228 -0.00018426523 -0.00015279239 -0.00019487971 -0.00020512358 -2156.6228 0 852400 -2156.6228 -2156.6228 -0.00045381604 -0.0005664804 -0.00044393808 -0.00035102963 -2156.6228 0 852476 -2156.6228 -2156.6228 0.00076577064 0.00066418398 0.00027618653 0.0013569414 -2156.6228 0 Loop time of 1.92585 on 1 procs for 1094 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 = -2156.617458 -2156.62278605 -2156.62278605 Force two-norm initial, final = 4.20024 5.81885e-06 Force max component initial, final = 4.12058 5.10973e-06 Final line search alpha, max atom move = 1 5.10973e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 69.25 Neigh | 0.34866 | 0.34866 | 0.34866 | 0.0 | 18.10 Comm | 0.073476 | 0.073476 | 0.073476 | 0.0 | 3.82 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.06 Other | | 0.1687 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 334 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852476 -2156.9947 -2156.9947 -547.04837 154.06184 -13.591192 -1781.6157 -2156.9947 0 852500 -2157.007 -2157.007 33.660632 16.066169 42.205368 42.710359 -2157.007 0 852600 -2157.009 -2157.009 -20.525197 24.5745 -55.226202 -30.92389 -2157.009 0 852700 -2157.0091 -2157.0091 -8.0752059 4.2882344 -9.646108 -18.867744 -2157.0091 0 852800 -2157.0091 -2157.0091 -0.27228823 -0.48394972 -0.033921825 -0.29899316 -2157.0091 0 852900 -2157.0091 -2157.0091 0.089763269 0.62053537 -0.045994758 -0.30525081 -2157.0091 0 853000 -2157.0091 -2157.0091 0.018124684 -0.003673389 0.11865281 -0.060605365 -2157.0091 0 853100 -2157.0091 -2157.0091 -0.063708242 0.093697445 -0.28852718 0.003705008 -2157.0091 0 853128 -2157.0091 -2157.0091 0.037702063 0.0086155224 -0.071701073 0.17619174 -2157.0091 0 Loop time of 1.21688 on 1 procs for 652 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 = -2156.99472406 -2157.00913142 -2157.00913142 Force two-norm initial, final = 6.83635 0.000773739 Force max component initial, final = 6.70818 0.0006634 Final line search alpha, max atom move = 1 0.0006634 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74651 | 0.74651 | 0.74651 | 0.0 | 61.35 Neigh | 0.32225 | 0.32225 | 0.32225 | 0.0 | 26.48 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 4.28 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.09524 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 340 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853128 -2157.5271 -2157.5271 -765.24546 202.13497 -38.053669 -2459.8177 -2157.5271 0 853200 -2157.5543 -2157.5543 -42.418454 -124.00736 2.2473672 -5.4953671 -2157.5543 0 853300 -2157.5551 -2157.5551 -37.095414 -38.338086 94.838129 -167.78628 -2157.5551 0 853400 -2157.5551 -2157.5551 -2.0586144 -1.9966 -1.9882464 -2.1909968 -2157.5551 0 853500 -2157.5551 -2157.5551 0.31707541 0.41947587 0.47024405 0.061506296 -2157.5551 0 853600 -2157.5551 -2157.5551 -0.79030502 -1.0139304 0.2725469 -1.6295316 -2157.5551 0 853700 -2157.5551 -2157.5551 0.30249857 0.077937236 0.54519692 0.28436155 -2157.5551 0 853800 -2157.5551 -2157.5551 -0.18540144 0.0085163554 -0.21692884 -0.34779185 -2157.5551 0 853845 -2157.5551 -2157.5551 0.12527893 0.12038603 0.40760329 -0.15215255 -2157.5551 0 Loop time of 1.23562 on 1 procs for 717 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.52707114 -2157.55512552 -2157.55512552 Force two-norm initial, final = 9.43584 0.0018132 Force max component initial, final = 9.26011 0.0015341 Final line search alpha, max atom move = 1 0.0015341 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77093 | 0.77093 | 0.77093 | 0.0 | 62.39 Neigh | 0.32138 | 0.32138 | 0.32138 | 0.0 | 26.01 Comm | 0.051276 | 0.051276 | 0.051276 | 0.0 | 4.15 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.09123 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 346 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853845 -2158.2223 -2158.2223 -965.36998 244.39096 -33.704128 -3106.7968 -2158.2223 0 853900 -2158.2659 -2158.2659 -44.575199 -9.6263053 -53.925459 -70.173831 -2158.2659 0 854000 -2158.2682 -2158.2682 -0.2004438 -2.4259177 6.4522379 -4.6276516 -2158.2682 0 854100 -2158.2683 -2158.2683 2.8475946 -1.4387903 1.9870975 7.9944767 -2158.2683 0 854200 -2158.2683 -2158.2683 -5.986273 -10.29311 1.0222896 -8.6879984 -2158.2683 0 854300 -2158.2683 -2158.2683 0.0087415038 3.2893732 -2.2988887 -0.96426 -2158.2683 0 854400 -2158.2683 -2158.2683 0.12378756 0.15846307 0.09741569 0.1154839 -2158.2683 0 854500 -2158.2683 -2158.2683 0.012616235 -0.013274929 0.017432534 0.033691101 -2158.2683 0 854600 -2158.2683 -2158.2683 0.0033176472 -0.043102666 -0.0065864976 0.059642105 -2158.2683 0 854700 -2158.2683 -2158.2683 1.1203164e-05 0.00039810719 -0.00026626278 -9.8234924e-05 -2158.2683 0 854800 -2158.2683 -2158.2683 -6.0968005e-07 1.8957145e-05 -9.3991567e-06 -1.1387029e-05 -2158.2683 0 854900 -2158.2683 -2158.2683 9.7031562e-07 3.2607683e-06 -4.6694414e-06 4.31962e-06 -2158.2683 0 855000 -2158.2683 -2158.2683 2.6421474e-08 4.0974003e-08 1.9192558e-08 1.909786e-08 -2158.2683 0 855024 -2158.2683 -2158.2683 -2.8763854e-07 -2.6975504e-07 -2.7429368e-07 -3.1886689e-07 -2158.2683 0 Loop time of 1.7678 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.22226399 -2158.26833621 -2158.26833621 Force two-norm initial, final = 11.915 1.89714e-09 Force max component initial, final = 11.6928 1.20009e-09 Final line search alpha, max atom move = 1 1.20009e-09 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 68.60 Neigh | 0.33944 | 0.33944 | 0.33944 | 0.0 | 19.20 Comm | 0.072465 | 0.072465 | 0.072465 | 0.0 | 4.10 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.06 Other | | 0.1419 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 398 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855024 -2159.088 -2159.088 -1198.4565 237.41 -51.522239 -3781.2572 -2159.088 0 855100 -2159.1547 -2159.1547 -15.819033 30.356918 -44.90037 -32.913648 -2159.1547 0 855200 -2159.1571 -2159.1571 -3.6839966 -9.8769262 2.6637223 -3.838786 -2159.1571 0 855300 -2159.1571 -2159.1571 0.99311886 0.0035908883 1.7699038 1.2058619 -2159.1571 0 855400 -2159.1571 -2159.1571 -0.41110569 -1.3267494 -0.15190966 0.24534202 -2159.1571 0 855500 -2159.1571 -2159.1571 0.14118721 0.10216978 0.18428816 0.13710368 -2159.1571 0 855600 -2159.1571 -2159.1571 0.062944525 -0.67716462 0.66437292 0.20162527 -2159.1571 0 855700 -2159.1571 -2159.1571 0.026645219 -0.00024235856 0.040036262 0.040141754 -2159.1571 0 855800 -2159.1571 -2159.1571 0.0010348475 0.00094049403 0.0016303474 0.00053370113 -2159.1571 0 855858 -2159.1571 -2159.1571 0.00011382788 0.00019521191 3.4600391e-05 0.00011167133 -2159.1571 0 Loop time of 1.33555 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.08796394 -2159.15714327 -2159.15714327 Force two-norm initial, final = 14.4827 8.63964e-07 Force max component initial, final = 14.2267 7.34153e-07 Final line search alpha, max atom move = 1 7.34153e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87841 | 0.87841 | 0.87841 | 0.0 | 65.77 Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 22.12 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 4.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1054 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 340 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855858 -2160.1322 -2160.1322 -1406.8009 234.36461 -43.631929 -4411.1355 -2160.1322 0 855900 -2160.2223 -2160.2223 155.17985 521.65104 -346.15971 290.04822 -2160.2223 0 856000 -2160.2283 -2160.2283 -29.13254 -61.882116 -69.092662 43.577159 -2160.2283 0 856100 -2160.2286 -2160.2286 -4.9149655 -5.2120777 -1.8087875 -7.7240313 -2160.2286 0 856200 -2160.2286 -2160.2286 -6.7842674 -15.67509 -7.166089 2.4883763 -2160.2286 0 856300 -2160.2286 -2160.2286 -0.23385203 -0.13134269 -0.28784917 -0.28236423 -2160.2286 0 856400 -2160.2286 -2160.2286 -0.043965793 0.28409512 -0.14113076 -0.27486174 -2160.2286 0 856500 -2160.2286 -2160.2286 -0.15691893 -0.45403228 -0.10318924 0.086464734 -2160.2286 0 856600 -2160.2286 -2160.2286 -0.0016609183 0.0033424936 -0.0016053347 -0.0067199137 -2160.2286 0 856700 -2160.2286 -2160.2286 -0.018717914 -0.096758384 0.070182538 -0.029577896 -2160.2286 0 856800 -2160.2286 -2160.2286 -0.00031860983 0.00020444977 -0.00089365928 -0.00026661997 -2160.2286 0 856858 -2160.2286 -2160.2286 -0.00054949799 -0.00067537593 -0.00082359819 -0.00014951985 -2160.2286 0 Loop time of 1.5983 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.13220509 -2160.22862986 -2160.22862986 Force two-norm initial, final = 16.8839 4.09958e-06 Force max component initial, final = 16.5901 3.09627e-06 Final line search alpha, max atom move = 1 3.09627e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 65.89 Neigh | 0.3507 | 0.3507 | 0.3507 | 0.0 | 21.94 Comm | 0.066613 | 0.066613 | 0.066613 | 0.0 | 4.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1267 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 396 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856858 -2161.3598 -2161.3598 -1613.7813 194.92083 -35.009916 -5001.2548 -2161.3598 0 856900 -2161.4783 -2161.4783 214.31271 388.27953 95.063803 159.5948 -2161.4783 0 857000 -2161.4863 -2161.4863 -37.204459 19.247672 -67.423005 -63.438044 -2161.4863 0 857100 -2161.4867 -2161.4867 -0.84849249 7.6810264 -1.985913 -8.2405908 -2161.4867 0 857200 -2161.4867 -2161.4867 -1.8811786 -3.7861222 -0.19489856 -1.6625151 -2161.4867 0 857300 -2161.4867 -2161.4867 -1.138343 -1.2579199 -0.66579159 -1.4913174 -2161.4867 0 857400 -2161.4867 -2161.4867 -0.03910106 0.72106243 -0.30678221 -0.5315834 -2161.4867 0 857500 -2161.4867 -2161.4867 -0.013192839 -0.017264583 -0.019372804 -0.0029411302 -2161.4867 0 857600 -2161.4867 -2161.4867 0.0076909442 -0.021667671 0.056802312 -0.012061809 -2161.4867 0 857700 -2161.4867 -2161.4867 -0.00025303712 -0.00016292844 -0.00043391934 -0.00016226357 -2161.4867 0 857776 -2161.4867 -2161.4867 -6.5101159e-05 -0.00010956993 -7.4412436e-05 -1.1321114e-05 -2161.4867 0 Loop time of 1.47628 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.35980673 -2161.48674558 -2161.48674558 Force two-norm initial, final = 19.1284 5.28503e-07 Force max component initial, final = 18.8009 4.11658e-07 Final line search alpha, max atom move = 1 4.11658e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94031 | 0.94031 | 0.94031 | 0.0 | 63.69 Neigh | 0.36189 | 0.36189 | 0.36189 | 0.0 | 24.51 Comm | 0.062176 | 0.062176 | 0.062176 | 0.0 | 4.21 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1109 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 423 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857776 -2162.7693 -2162.7693 -1800.6826 130.17057 3.0607568 -5535.2791 -2162.7693 0 857800 -2162.9118 -2162.9118 354.4356 440.60075 101.282 521.42404 -2162.9118 0 857900 -2162.927 -2162.927 -11.37754 57.259321 -17.504792 -73.88715 -2162.927 0 858000 -2162.9274 -2162.9274 -1.9860746 8.6246474 -10.129251 -4.4536199 -2162.9274 0 858100 -2162.9274 -2162.9274 1.9797536 5.8438337 2.5566836 -2.4612566 -2162.9274 0 858200 -2162.9274 -2162.9274 -3.4545781 0.49829239 -6.1528422 -4.7091845 -2162.9274 0 858300 -2162.9274 -2162.9274 -0.093517381 -0.13081678 0.016915893 -0.16665125 -2162.9274 0 858400 -2162.9274 -2162.9274 0.10035942 -0.15314768 0.24979545 0.20443049 -2162.9274 0 858500 -2162.9274 -2162.9274 0.0083354181 0.018229435 0.016783635 -0.010006815 -2162.9274 0 858600 -2162.9274 -2162.9274 -0.0054878572 -0.0074659466 -0.01924274 0.010245115 -2162.9274 0 858700 -2162.9274 -2162.9274 -0.00035306283 0.00020836476 -0.00065662277 -0.00061093049 -2162.9274 0 858800 -2162.9274 -2162.9274 -7.4156766e-05 5.6453913e-05 -0.00037736558 9.8441368e-05 -2162.9274 0 858900 -2162.9274 -2162.9274 -8.1925545e-07 -3.185521e-07 -1.3366894e-06 -8.0252487e-07 -2162.9274 0 858961 -2162.9274 -2162.9274 7.6661162e-08 1.0123376e-07 1.0357357e-07 2.5176151e-08 -2162.9274 0 Loop time of 1.81921 on 1 procs for 1185 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 = -2162.76925748 -2162.92743432 -2162.92743432 Force two-norm initial, final = 21.1561 6.11279e-10 Force max component initial, final = 20.7977 3.88963e-10 Final line search alpha, max atom move = 1 3.88963e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 68.35 Neigh | 0.35461 | 0.35461 | 0.35461 | 0.0 | 19.49 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 4.05 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.06 Other | | 0.1462 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 422 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858961 -2164.3381 -2164.3381 -1973.5828 -14.604703 12.48419 -5918.6278 -2164.3381 0 859000 -2164.5114 -2164.5114 -57.64208 -21.310746 -64.128668 -87.486824 -2164.5114 0 859100 -2164.5232 -2164.5232 101.81949 167.79215 111.85552 25.810788 -2164.5232 0 859200 -2164.5238 -2164.5238 7.2240608 46.547217 -13.248471 -11.626563 -2164.5238 0 859300 -2164.5238 -2164.5238 -0.070951706 -0.79705135 2.2940678 -1.7098716 -2164.5238 0 859400 -2164.5239 -2164.5239 -1.0853055 -3.722711 1.1733149 -0.70652039 -2164.5239 0 859500 -2164.5239 -2164.5239 -0.31296074 2.0094083 -1.5808708 -1.3674197 -2164.5239 0 859600 -2164.5239 -2164.5239 0.19706745 0.093994948 0.1926206 0.30458682 -2164.5239 0 859700 -2164.5239 -2164.5239 -0.0072779095 0.02157139 -0.012594709 -0.030810409 -2164.5239 0 859788 -2164.5239 -2164.5239 -0.015542617 -0.010331145 0.0050986187 -0.041395326 -2164.5239 0 Loop time of 1.4354 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.3380697 -2164.5238614 -2164.5238614 Force two-norm initial, final = 22.6143 0.000217993 Force max component initial, final = 22.2256 0.000155455 Final line search alpha, max atom move = 1 0.000155455 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86374 | 0.86374 | 0.86374 | 0.0 | 60.17 Neigh | 0.40491 | 0.40491 | 0.40491 | 0.0 | 28.21 Comm | 0.06165 | 0.06165 | 0.06165 | 0.0 | 4.29 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1041 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 458 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859788 -2166.0164 -2166.0164 -2045.8573 -193.36942 109.59224 -6053.7946 -2166.0164 0 859800 -2166.1761 -2166.1761 175.12553 109.5238 87.0463 328.8065 -2166.1761 0 859900 -2166.2123 -2166.2123 -165.14928 -468.44811 75.022731 -102.02245 -2166.2123 0 860000 -2166.2151 -2166.2151 -2.5204003 2.5807711 3.7019712 -13.843943 -2166.2151 0 860100 -2166.2152 -2166.2152 -0.78847075 -1.1388088 -1.7387107 0.51210721 -2166.2152 0 860200 -2166.2153 -2166.2153 -0.23465164 -1.3574008 0.51938228 0.1340636 -2166.2153 0 860300 -2166.2153 -2166.2153 -2.9723618 3.8394264 -9.9314823 -2.8250294 -2166.2153 0 860400 -2166.2153 -2166.2153 -0.37281414 -1.0655845 -0.56295196 0.51009402 -2166.2153 0 860475 -2166.2153 -2166.2153 -0.18393655 0.018557431 -0.30094542 -0.26942166 -2166.2153 0 Loop time of 1.27905 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 = -2166.01638786 -2166.21526472 -2166.21526472 Force two-norm initial, final = 23.1473 0.00154674 Force max component initial, final = 22.7196 0.00112881 Final line search alpha, max atom move = 1 0.00112881 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71847 | 0.71847 | 0.71847 | 0.0 | 56.17 Neigh | 0.41751 | 0.41751 | 0.41751 | 0.0 | 32.64 Comm | 0.055832 | 0.055832 | 0.055832 | 0.0 | 4.37 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.05 Other | | 0.08643 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 481 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860475 -2167.7013 -2167.7013 -2021.2704 -446.15226 230.01572 -5847.6746 -2167.7013 0 860500 -2167.8689 -2167.8689 -110.82125 -169.54943 -147.36614 -15.548183 -2167.8689 0 860600 -2167.8885 -2167.8885 -8.8027104 -9.7930127 -68.504273 51.889154 -2167.8885 0 860700 -2167.89 -2167.89 -6.1681269 -6.6272159 -4.2700229 -7.6071418 -2167.89 0 860800 -2167.89 -2167.89 -0.79131771 -0.50908422 -1.2673209 -0.59754803 -2167.89 0 860900 -2167.8901 -2167.8901 -1.1527725 1.1367866 -2.1173038 -2.4778004 -2167.8901 0 861000 -2167.8901 -2167.8901 -0.14093821 0.38666498 -1.0905614 0.28108175 -2167.8901 0 861100 -2167.8901 -2167.8901 -0.097258502 -0.14113968 -0.28987194 0.1392361 -2167.8901 0 861150 -2167.8901 -2167.8901 0.061423264 0.070248011 0.24398324 -0.12996146 -2167.8901 0 Loop time of 1.25687 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 = -2167.70128173 -2167.89008045 -2167.89008045 Force two-norm initial, final = 22.4236 0.00109199 Force max component initial, final = 21.933 0.00091461 Final line search alpha, max atom move = 1 0.00091461 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69309 | 0.69309 | 0.69309 | 0.0 | 55.14 Neigh | 0.42638 | 0.42638 | 0.42638 | 0.0 | 33.92 Comm | 0.054498 | 0.054498 | 0.054498 | 0.0 | 4.34 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.05 Other | | 0.08213 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 498 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861150 -2169.2321 -2169.2321 -1806.7982 -728.92108 450.09276 -5141.5663 -2169.2321 0 861200 -2169.3665 -2169.3665 -15.34001 39.408836 -118.64644 33.21757 -2169.3665 0 861300 -2169.3774 -2169.3774 -12.419495 -8.9514006 -7.7979626 -20.509122 -2169.3774 0 861400 -2169.3776 -2169.3776 11.24304 11.836641 13.122241 8.7702376 -2169.3776 0 861500 -2169.3776 -2169.3776 -11.301641 -15.975887 -6.8814298 -11.047608 -2169.3776 0 861600 -2169.3776 -2169.3776 -0.24273408 -0.33484701 -0.15743255 -0.23592267 -2169.3776 0 861700 -2169.3776 -2169.3776 0.21430017 -0.1752512 0.91002497 -0.091873244 -2169.3776 0 861800 -2169.3776 -2169.3776 -0.09164301 0.20983373 -0.30448922 -0.18027354 -2169.3776 0 861900 -2169.3776 -2169.3776 -0.24950712 -0.36248 -0.36203232 -0.024009031 -2169.3776 0 862000 -2169.3776 -2169.3776 -0.00060754371 0.11852537 0.022310766 -0.14265876 -2169.3776 0 862100 -2169.3776 -2169.3776 -0.094642914 -0.10207675 -0.093896282 -0.087955711 -2169.3776 0 862200 -2169.3776 -2169.3776 -0.079884969 -0.12348542 -0.075021377 -0.041148113 -2169.3776 0 862300 -2169.3776 -2169.3776 0.023975805 0.04894388 0.013914277 0.0090692562 -2169.3776 0 862400 -2169.3776 -2169.3776 -0.00020676426 0.0010500612 -0.00064061732 -0.0010297367 -2169.3776 0 862500 -2169.3776 -2169.3776 -0.0005009145 0.0045309641 -0.0055594939 -0.0004742137 -2169.3776 0 862600 -2169.3776 -2169.3776 3.0169276e-06 2.1857185e-07 -4.9885423e-07 9.3310651e-06 -2169.3776 0 862666 -2169.3776 -2169.3776 1.9293793e-07 1.2789294e-06 -2.7280742e-06 2.0279586e-06 -2169.3776 0 Loop time of 2.16385 on 1 procs for 1516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.23206706 -2169.37762706 -2169.37762706 Force two-norm initial, final = 19.905 1.38382e-08 Force max component initial, final = 19.2737 1.02211e-08 Final line search alpha, max atom move = 1 1.02211e-08 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 72.26 Neigh | 0.33312 | 0.33312 | 0.33312 | 0.0 | 15.39 Comm | 0.083704 | 0.083704 | 0.083704 | 0.0 | 3.87 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.06 Other | | 0.1817 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 396 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862666 -2170.3932 -2170.3932 -1328.7932 -990.04346 741.28858 -3737.6248 -2170.3932 0 862700 -2170.464 -2170.464 -143.76062 -74.394435 -249.33995 -107.54748 -2170.464 0 862800 -2170.4706 -2170.4706 39.991419 -27.048607 104.11931 42.903552 -2170.4706 0 862900 -2170.4708 -2170.4708 -0.64672084 -5.7407789 6.9666681 -3.1660517 -2170.4708 0 863000 -2170.4708 -2170.4708 -0.55007093 -0.43794785 -0.025134424 -1.1871305 -2170.4708 0 863100 -2170.4708 -2170.4708 1.7856728 5.6173434 2.3177961 -2.5781211 -2170.4708 0 863200 -2170.4708 -2170.4708 1.2984002 3.1641277 -3.7615088 4.4925817 -2170.4708 0 863300 -2170.4708 -2170.4708 -0.032853993 -0.010675564 -0.054220584 -0.033665832 -2170.4708 0 863400 -2170.4708 -2170.4708 -0.060686427 -0.074805376 -0.044898274 -0.062355632 -2170.4708 0 863500 -2170.4708 -2170.4708 -0.00027096072 -0.00018649438 -3.210598e-05 -0.00059428181 -2170.4708 0 863572 -2170.4708 -2170.4708 7.5645223e-05 0.00021111205 6.0124994e-05 -4.4301374e-05 -2170.4708 0 Loop time of 1.46045 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.39318608 -2170.47080286 -2170.47080286 Force two-norm initial, final = 15.0204 8.91961e-07 Force max component initial, final = 14.0042 7.90764e-07 Final line search alpha, max atom move = 1 7.90764e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93906 | 0.93906 | 0.93906 | 0.0 | 64.30 Neigh | 0.34762 | 0.34762 | 0.34762 | 0.0 | 23.80 Comm | 0.061466 | 0.061466 | 0.061466 | 0.0 | 4.21 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1112 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 400 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863572 -2170.993 -2170.993 -749.66236 -1278.4413 1019.2678 -1989.8135 -2170.993 0 863600 -2171.0096 -2171.0096 -171.79945 167.43661 -461.86306 -220.9719 -2171.0096 0 863700 -2171.0129 -2171.0129 -9.325099 -32.474336 19.59879 -15.099751 -2171.0129 0 863800 -2171.0131 -2171.0131 23.290626 3.313508 38.969902 27.588468 -2171.0131 0 863900 -2171.0131 -2171.0131 -0.60625061 -3.2092591 -7.159853 8.5503603 -2171.0131 0 864000 -2171.0131 -2171.0131 -1.7977165 -1.2875551 -2.5932877 -1.5123068 -2171.0131 0 864100 -2171.0132 -2171.0132 0.21140599 0.066235647 0.50065388 0.067328444 -2171.0132 0 864200 -2171.0132 -2171.0132 -0.015324667 -0.0093957842 -0.023225231 -0.013352985 -2171.0132 0 864300 -2171.0132 -2171.0132 0.00012713216 0.00051314481 -0.00044692372 0.00031517539 -2171.0132 0 864395 -2171.0132 -2171.0132 -1.0144008e-05 0.00010425781 2.9095464e-05 -0.0001637853 -2171.0132 0 Loop time of 1.40839 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.99299828 -2171.01315032 -2171.01315032 Force two-norm initial, final = 9.75297 8.78165e-07 Force max component initial, final = 7.45301 6.13498e-07 Final line search alpha, max atom move = 1 6.13498e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87403 | 0.87403 | 0.87403 | 0.0 | 62.06 Neigh | 0.36632 | 0.36632 | 0.36632 | 0.0 | 26.01 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 4.27 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.1069 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 419 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864395 -2170.9796 -2170.9796 31.813896 -1321.3743 1261.8082 155.00784 -2170.9796 0 864400 -2170.9808 -2170.9808 2.5676309 1.4262091 0.87144411 5.4052395 -2170.9808 0 864500 -2170.9808 -2170.9808 -0.6192097 -0.36568719 -1.1920846 -0.29985732 -2170.9808 0 864577 -2170.9808 -2170.9808 0.024353896 0.0072345197 0.027905192 0.037921976 -2170.9808 0 Loop time of 0.309673 on 1 procs for 182 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 = -2170.9796351 -2170.98080364 -2170.98080364 Force two-norm initial, final = 6.86786 0.000417953 Force max component initial, final = 4.94846 0.000142014 Final line search alpha, max atom move = 1 0.000142014 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18988 | 0.18988 | 0.18988 | 0.0 | 61.32 Neigh | 0.083582 | 0.083582 | 0.083582 | 0.0 | 26.99 Comm | 0.012924 | 0.012924 | 0.012924 | 0.0 | 4.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.05 Other | | 0.02309 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864577 -2170.4769 -2170.4769 651.13081 -1276.4029 1378.1173 1851.6781 -2170.4769 0 864600 -2170.4925 -2170.4925 -203.54738 -308.26079 91.007977 -393.38934 -2170.4925 0 864700 -2170.4945 -2170.4945 -54.5103 -73.051913 -59.450637 -31.028352 -2170.4945 0 864800 -2170.4947 -2170.4947 10.652482 13.228215 2.7048111 16.024421 -2170.4947 0 864900 -2170.4947 -2170.4947 0.91766815 -0.28050729 0.89767648 2.1358352 -2170.4947 0 865000 -2170.4947 -2170.4947 -0.30505701 3.1548237 -1.5161767 -2.553818 -2170.4947 0 865100 -2170.4947 -2170.4947 -0.066508958 -0.064784059 -0.072258427 -0.062484388 -2170.4947 0 865108 -2170.4947 -2170.4947 -0.079182311 -0.21256866 -0.076738296 0.051760023 -2170.4947 0 Loop time of 0.929751 on 1 procs for 531 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 = -2170.47687338 -2170.49468927 -2170.49468927 Force two-norm initial, final = 9.97871 0.00090713 Force max component initial, final = 6.93447 0.000796362 Final line search alpha, max atom move = 1 0.000796362 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55031 | 0.55031 | 0.55031 | 0.0 | 59.19 Neigh | 0.27301 | 0.27301 | 0.27301 | 0.0 | 29.36 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 4.28 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.05 Other | | 0.06607 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 326 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865108 -2169.7033 -2169.7033 1050.8942 -1137.9143 1371.5618 2919.0352 -2169.7033 0 865200 -2169.7433 -2169.7433 -64.818321 -132.65135 68.600076 -130.40369 -2169.7433 0 865300 -2169.744 -2169.744 -40.966243 35.588393 -51.341789 -107.14533 -2169.744 0 865400 -2169.744 -2169.744 5.7107036 15.716603 -0.47669554 1.8922038 -2169.744 0 865500 -2169.744 -2169.744 0.70249542 0.78730432 -0.027385653 1.3475676 -2169.744 0 865600 -2169.744 -2169.744 -0.19857028 0.063845034 -1.014768 0.35521213 -2169.744 0 865700 -2169.744 -2169.744 -0.022666303 -0.016535592 -0.017998196 -0.033465122 -2169.744 0 865800 -2169.744 -2169.744 0.0098585058 0.075724887 -0.021933699 -0.02421567 -2169.744 0 865900 -2169.744 -2169.744 0.0028332391 0.0038791865 0.0026448134 0.0019757174 -2169.744 0 866000 -2169.744 -2169.744 0.00013146493 0.00012152088 0.00085815308 -0.00058527917 -2169.744 0 866100 -2169.744 -2169.744 -0.00021984977 0.00040695581 0.00051733584 -0.001583841 -2169.744 0 866200 -2169.744 -2169.744 -1.7533583e-06 -1.9687462e-05 -2.3064423e-05 3.7491811e-05 -2169.744 0 866300 -2169.744 -2169.744 -6.4132622e-08 -2.4600889e-08 -4.8398771e-08 -1.1939821e-07 -2169.744 0 866398 -2169.744 -2169.744 1.1491439e-08 2.5256492e-08 -3.4997122e-08 4.4214947e-08 -2169.744 0 Loop time of 1.85144 on 1 procs for 1290 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.70329539 -2169.74401524 -2169.74401524 Force two-norm initial, final = 12.9986 2.74733e-10 Force max component initial, final = 10.9332 1.65596e-10 Final line search alpha, max atom move = 1 1.65596e-10 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 72.62 Neigh | 0.2749 | 0.2749 | 0.2749 | 0.0 | 14.85 Comm | 0.072637 | 0.072637 | 0.072637 | 0.0 | 3.92 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.06 Other | | 0.158 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 300 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866398 -2168.854 -2168.854 1184.6399 -973.86175 1234.9117 3292.8697 -2168.854 0 866400 -2168.8573 -2168.8573 -54.375437 167.72466 80.52436 -411.37533 -2168.8573 0 866500 -2168.9044 -2168.9044 -6.5052301 -10.032767 10.349483 -19.832406 -2168.9044 0 866600 -2168.9048 -2168.9048 -6.9674692 -15.269078 -1.4949479 -4.1383812 -2168.9048 0 866700 -2168.9048 -2168.9048 -0.81269019 -0.85189421 -1.1848513 -0.40132502 -2168.9048 0 866800 -2168.9048 -2168.9048 -0.93661288 -1.9056411 -0.1355433 -0.76865423 -2168.9048 0 866900 -2168.9048 -2168.9048 -0.0056595925 0.00070951666 0.0025442796 -0.020232574 -2168.9048 0 867000 -2168.9048 -2168.9048 0.0048876272 0.0086205281 -0.0077582584 0.013800612 -2168.9048 0 867065 -2168.9048 -2168.9048 -0.0077512786 -0.016044427 -0.011494828 0.0042854188 -2168.9048 0 Loop time of 1.07512 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.85399529 -2168.90476733 -2168.90476733 Force two-norm initial, final = 13.8949 7.58201e-05 Force max component initial, final = 12.3363 6.01339e-05 Final line search alpha, max atom move = 1 6.01339e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7098 | 0.7098 | 0.7098 | 0.0 | 66.02 Neigh | 0.23522 | 0.23522 | 0.23522 | 0.0 | 21.88 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 4.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.08511 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 280 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867065 -2168.0542 -2168.0542 1140.0771 -796.12611 1037.1731 3179.1842 -2168.0542 0 867100 -2168.0961 -2168.0961 48.138101 47.777916 -8.0178189 104.65421 -2168.0961 0 867200 -2168.1007 -2168.1007 -5.5754857 -8.1180489 -6.2378193 -2.3705889 -2168.1007 0 867300 -2168.1009 -2168.1009 -2.9122042 -1.3125767 -6.842241 -0.58179488 -2168.1009 0 867400 -2168.1009 -2168.1009 0.066617598 2.6462278 0.64589142 -3.0922665 -2168.1009 0 867500 -2168.1009 -2168.1009 -0.18862673 -1.0326162 2.082185 -1.615449 -2168.1009 0 867600 -2168.1009 -2168.1009 0.0026689004 0.013799866 0.0001494754 -0.0059426404 -2168.1009 0 867700 -2168.1009 -2168.1009 0.0089394988 0.0088287302 -0.00082623577 0.018816002 -2168.1009 0 867800 -2168.1009 -2168.1009 0.00042133957 0.00035125618 0.00048788352 0.00042487902 -2168.1009 0 867871 -2168.1009 -2168.1009 -8.6005538e-09 -4.1313576e-07 4.7721654e-07 -8.9882443e-08 -2168.1009 0 Loop time of 1.37198 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.05421607 -2168.10094072 -2168.10094072 Force two-norm initial, final = 13.0998 3.57072e-09 Force max component initial, final = 11.9136 1.78865e-09 Final line search alpha, max atom move = 1 1.78865e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87334 | 0.87334 | 0.87334 | 0.0 | 63.66 Neigh | 0.33351 | 0.33351 | 0.33351 | 0.0 | 24.31 Comm | 0.057496 | 0.057496 | 0.057496 | 0.0 | 4.19 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1067 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 360 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867871 -2167.373 -2167.373 975.78745 -633.74473 827.81263 2733.2945 -2167.373 0 867900 -2167.4044 -2167.4044 -105.8753 -219.32303 58.291679 -156.59454 -2167.4044 0 868000 -2167.4072 -2167.4072 -125.10857 -200.81722 -50.645614 -123.86288 -2167.4072 0 868100 -2167.4076 -2167.4076 -4.0450746 -4.2802723 -11.469191 3.6142396 -2167.4076 0 868200 -2167.4076 -2167.4076 0.48269997 1.2197302 2.7362455 -2.5078758 -2167.4076 0 868300 -2167.4076 -2167.4076 1.3570886 1.4700356 0.61692954 1.9843007 -2167.4076 0 868400 -2167.4076 -2167.4076 -0.26597399 -0.86243082 0.46037985 -0.395871 -2167.4076 0 868500 -2167.4076 -2167.4076 -0.34654414 0.26253431 -1.1373001 -0.16486667 -2167.4076 0 868600 -2167.4076 -2167.4076 -0.023170663 -0.039051853 -0.078066544 0.047606407 -2167.4076 0 868700 -2167.4076 -2167.4076 0.079933384 0.052800741 0.06235831 0.1246411 -2167.4076 0 868800 -2167.4076 -2167.4076 0.0079304058 0.042336583 0.0091258083 -0.027671174 -2167.4076 0 868849 -2167.4076 -2167.4076 0.018342186 0.028376761 -0.010005274 0.03665507 -2167.4076 0 Loop time of 1.48394 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.37295577 -2167.40758445 -2167.40758445 Force two-norm initial, final = 11.154 0.000183158 Force max component initial, final = 10.2453 0.000137391 Final line search alpha, max atom move = 1 0.000137391 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 69.30 Neigh | 0.27325 | 0.27325 | 0.27325 | 0.0 | 18.41 Comm | 0.059233 | 0.059233 | 0.059233 | 0.0 | 3.99 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1219 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 322 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868849 -2166.8476 -2166.8476 779.23673 -433.83977 629.8522 2141.6978 -2166.8476 0 868900 -2166.8676 -2166.8676 153.25077 316.28012 -141.83596 285.30816 -2166.8676 0 869000 -2166.8686 -2166.8686 -34.552789 -27.546982 -30.387019 -45.724366 -2166.8686 0 869100 -2166.8687 -2166.8687 0.92277722 3.8968407 10.488965 -11.617474 -2166.8687 0 869200 -2166.8687 -2166.8687 0.21281202 0.46995025 -0.26190115 0.43038696 -2166.8687 0 869300 -2166.8687 -2166.8687 -0.11335766 -0.068844818 -0.035581246 -0.23564691 -2166.8687 0 869384 -2166.8687 -2166.8687 0.081706284 -0.066411569 0.10325099 0.20827944 -2166.8687 0 Loop time of 0.966154 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.84762787 -2166.86874427 -2166.86874427 Force two-norm initial, final = 8.67206 0.000935294 Force max component initial, final = 8.02967 0.000780867 Final line search alpha, max atom move = 1 0.000780867 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56275 | 0.56275 | 0.56275 | 0.0 | 58.25 Neigh | 0.29291 | 0.29291 | 0.29291 | 0.0 | 30.32 Comm | 0.042007 | 0.042007 | 0.042007 | 0.0 | 4.35 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.05 Other | | 0.06782 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 346 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869384 -2166.4958 -2166.4958 499.73713 -330.00057 399.76359 1429.4484 -2166.4958 0 869400 -2166.5035 -2166.5035 -80.248906 -181.06931 -10.440551 -49.23686 -2166.5035 0 869500 -2166.5054 -2166.5054 -3.4206273 -2.8265538 -4.8642095 -2.5711187 -2166.5054 0 869600 -2166.5054 -2166.5054 -3.6144405 -5.2502754 -5.5439425 -0.049103572 -2166.5054 0 869700 -2166.5054 -2166.5054 -0.60226723 -0.68168339 0.15160577 -1.2767241 -2166.5054 0 869800 -2166.5054 -2166.5054 -0.34844018 -0.4546966 -0.3114623 -0.27916164 -2166.5054 0 869900 -2166.5054 -2166.5054 -0.076203014 -0.12595349 0.0038121936 -0.10646775 -2166.5054 0 870000 -2166.5054 -2166.5054 -0.006813725 -0.032328781 0.015473662 -0.0035860561 -2166.5054 0 870018 -2166.5054 -2166.5054 -0.043971489 0.018945747 -0.076912531 -0.073947683 -2166.5054 0 Loop time of 0.980117 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.49581161 -2166.50539461 -2166.50539461 Force two-norm initial, final = 5.79891 0.000421474 Force max component initial, final = 5.36029 0.000288445 Final line search alpha, max atom move = 1 0.000288445 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65506 | 0.65506 | 0.65506 | 0.0 | 66.83 Neigh | 0.20722 | 0.20722 | 0.20722 | 0.0 | 21.14 Comm | 0.040042 | 0.040042 | 0.040042 | 0.0 | 4.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.06 Other | | 0.07708 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 244 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870018 -2166.3268 -2166.3268 244.57212 -153.63734 190.0426 697.31111 -2166.3268 0 870100 -2166.329 -2166.329 -14.638966 -13.855612 -9.1331884 -20.928098 -2166.329 0 870200 -2166.3291 -2166.3291 0.74157089 2.2978885 -1.5240219 1.450846 -2166.3291 0 870300 -2166.3291 -2166.3291 -0.13688077 -0.63641191 0.14645926 0.079310332 -2166.3291 0 870400 -2166.3291 -2166.3291 0.54869533 -0.26322217 0.30648834 1.6028198 -2166.3291 0 870500 -2166.3291 -2166.3291 0.032646204 0.027216585 0.042346509 0.028375517 -2166.3291 0 870600 -2166.3291 -2166.3291 0.0010967298 0.0013494373 0.00088486779 0.0010558844 -2166.3291 0 870671 -2166.3291 -2166.3291 0.00098576393 -0.00032904794 0.0022349394 0.0010514003 -2166.3291 0 Loop time of 0.906506 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 = -2166.3267653 -2166.32906509 -2166.32906509 Force two-norm initial, final = 2.81832 9.44061e-06 Force max component initial, final = 2.61517 8.38228e-06 Final line search alpha, max atom move = 1 8.38228e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67725 | 0.67725 | 0.67725 | 0.0 | 74.71 Neigh | 0.11463 | 0.11463 | 0.11463 | 0.0 | 12.65 Comm | 0.034911 | 0.034911 | 0.034911 | 0.0 | 3.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.07896 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870671 -2166.3418 -2166.3418 8.3760776 17.320125 25.134698 -17.32659 -2166.3418 0 870700 -2166.3418 -2166.3418 -0.12333079 0.0061788069 -0.024261504 -0.35190969 -2166.3418 0 870755 -2166.3418 -2166.3418 0.10483904 0.14801418 0.059893982 0.10660895 -2166.3418 0 Loop time of 0.121439 on 1 procs for 84 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 = -2166.34180805 -2166.34181294 -2166.34181294 Force two-norm initial, final = 0.134212 0.000788934 Force max component initial, final = 0.09427 0.000555141 Final line search alpha, max atom move = 1 0.000555141 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085273 | 0.085273 | 0.085273 | 0.0 | 70.22 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 17.64 Comm | 0.0047851 | 0.0047851 | 0.0047851 | 0.0 | 3.94 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.07 Other | | 0.009853 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 26 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 : 870755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870755 -2166.5419 -2166.5419 -291.89377 135.89283 -220.89734 -790.67679 -2166.5419 0 870800 -2166.5447 -2166.5447 -93.06488 -66.462873 -67.350829 -145.38094 -2166.5447 0 870900 -2166.5448 -2166.5448 6.5750672 22.456927 -3.8830605 1.1513351 -2166.5448 0 871000 -2166.5448 -2166.5448 -0.86962235 0.15205957 -0.89982546 -1.8611012 -2166.5448 0 871100 -2166.5448 -2166.5448 -0.058630988 -0.038279001 -0.060585335 -0.077028627 -2166.5448 0 871200 -2166.5448 -2166.5448 0.35990106 0.41324601 -0.060566027 0.72702319 -2166.5448 0 871300 -2166.5448 -2166.5448 -0.0057787503 -0.012635483 0.025895105 -0.030595873 -2166.5448 0 871400 -2166.5448 -2166.5448 0.001807002 0.0061354918 0.0035568839 -0.0042713697 -2166.5448 0 871500 -2166.5448 -2166.5448 0.0038104173 0.0045261884 0.0032718061 0.0036332575 -2166.5448 0 871600 -2166.5448 -2166.5448 -1.5174841e-05 -3.9885797e-05 1.9008275e-05 -2.4647001e-05 -2166.5448 0 871700 -2166.5448 -2166.5448 -9.7721939e-07 -1.3542138e-06 -7.0144292e-07 -8.7600143e-07 -2166.5448 0 871752 -2166.5448 -2166.5448 -4.7677171e-09 2.5080793e-08 -2.2689338e-08 -1.6694607e-08 -2166.5448 0 Loop time of 1.65267 on 1 procs for 997 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 = -2166.54192447 -2166.5448188 -2166.5448188 Force two-norm initial, final = 3.17067 1.64681e-10 Force max component initial, final = 2.96551 9.40598e-11 Final line search alpha, max atom move = 1 9.40598e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 72.37 Neigh | 0.23562 | 0.23562 | 0.23562 | 0.0 | 14.26 Comm | 0.0713 | 0.0713 | 0.0713 | 0.0 | 4.31 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.06 Other | | 0.1484 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 238 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871752 -2166.9235 -2166.9235 -503.83919 335.06788 -404.25539 -1442.3301 -2166.9235 0 871800 -2166.933 -2166.933 41.977984 77.029653 69.018049 -20.113749 -2166.933 0 871900 -2166.9337 -2166.9337 12.499892 49.897213 -32.085843 19.688306 -2166.9337 0 872000 -2166.9338 -2166.9338 -0.63314396 -0.82087302 0.68417005 -1.7627289 -2166.9338 0 872100 -2166.9338 -2166.9338 -0.15750007 -0.19110324 -0.21717442 -0.064222554 -2166.9338 0 872200 -2166.9338 -2166.9338 0.17699311 -0.014157705 0.48269584 0.062441202 -2166.9338 0 872300 -2166.9338 -2166.9338 0.0037408516 -0.0032772457 -0.0032796347 0.017779435 -2166.9338 0 872400 -2166.9338 -2166.9338 0.0077741984 -0.012776239 0.034560822 0.0015380122 -2166.9338 0 872500 -2166.9338 -2166.9338 -0.00045825283 -0.0012753771 -0.0011709824 0.0010716011 -2166.9338 0 872585 -2166.9338 -2166.9338 1.2806214e-05 8.0887145e-05 4.2094597e-05 -8.4563102e-05 -2166.9338 0 Loop time of 1.51064 on 1 procs for 833 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 = -2166.92350664 -2166.93378679 -2166.93378679 Force two-norm initial, final = 5.85271 4.66892e-07 Force max component initial, final = 5.4092 3.17145e-07 Final line search alpha, max atom move = 1 3.17145e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 66.20 Neigh | 0.31019 | 0.31019 | 0.31019 | 0.0 | 20.53 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 4.01 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1388 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48431 ave 48431 max 48431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48431 Ave neighs/atom = 417.509 Neighbor list builds = 318 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872585 -2167.4753 -2167.4753 -738.60364 444.24355 -595.90525 -2064.1492 -2167.4753 0 872600 -2167.4929 -2167.4929 4.6252072 -44.77091 -1.8719865 60.518518 -2167.4929 0 872700 -2167.4965 -2167.4965 -79.533997 -276.00524 -59.633972 97.037223 -2167.4965 0 872800 -2167.4967 -2167.4967 -0.84009777 -1.6920239 -2.0298986 1.2016292 -2167.4967 0 872900 -2167.4967 -2167.4967 0.86284315 0.72068239 1.0731051 0.79474194 -2167.4967 0 873000 -2167.4967 -2167.4967 -0.0054575815 -0.0027911264 -0.026725687 0.013144069 -2167.4967 0 873100 -2167.4967 -2167.4967 -0.005748729 -0.0021679752 -0.0042574302 -0.010820782 -2167.4967 0 873200 -2167.4967 -2167.4967 -0.0090302288 -0.010231131 -0.0080069693 -0.0088525857 -2167.4967 0 873300 -2167.4967 -2167.4967 -0.0015351902 -0.0018829122 -0.0021769194 -0.00054573895 -2167.4967 0 873375 -2167.4967 -2167.4967 4.3343711e-07 7.027628e-07 8.6575263e-07 -2.6820409e-07 -2167.4967 0 Loop time of 1.63891 on 1 procs for 790 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 = -2167.47527922 -2167.49670252 -2167.49670252 Force two-norm initial, final = 8.36511 4.71716e-09 Force max component initial, final = 7.74023 3.24591e-09 Final line search alpha, max atom move = 1 3.24591e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 69.11 Neigh | 0.28794 | 0.28794 | 0.28794 | 0.0 | 17.57 Comm | 0.061446 | 0.061446 | 0.061446 | 0.0 | 3.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.05 Other | | 0.1558 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 298 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873375 -2168.1755 -2168.1755 -934.79207 577.75362 -791.94332 -2590.1865 -2168.1755 0 873400 -2168.2051 -2168.2051 3.8405479 -26.88609 -22.384089 60.791823 -2168.2051 0 873500 -2168.2092 -2168.2092 -3.4561517 -1.1645309 -3.1864043 -6.0175199 -2168.2092 0 873600 -2168.2096 -2168.2096 0.67690182 -0.17865269 -0.67511794 2.8844761 -2168.2096 0 873700 -2168.2096 -2168.2096 -2.1764499 -4.5092226 -1.2519352 -0.76819187 -2168.2096 0 873800 -2168.2096 -2168.2096 -0.061660044 0.044673842 -0.1328364 -0.096817576 -2168.2096 0 873900 -2168.2096 -2168.2096 0.0045119528 0.011418592 0.0039594777 -0.0018422114 -2168.2096 0 873921 -2168.2096 -2168.2096 -0.022477149 -0.020040212 -0.077700562 0.030309328 -2168.2096 0 Loop time of 2.14328 on 1 procs for 546 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 = -2168.17545564 -2168.20958691 -2168.20958691 Force two-norm initial, final = 10.5555 0.000327791 Force max component initial, final = 9.71096 0.000291254 Final line search alpha, max atom move = 1 0.000291254 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 60.83 Neigh | 0.60353 | 0.60353 | 0.60353 | 0.0 | 28.16 Comm | 0.090188 | 0.090188 | 0.090188 | 0.0 | 4.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.03 Other | | 0.1451 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 322 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873921 -2168.9827 -2168.9827 -1044.7923 734.31532 -966.15416 -2902.5381 -2168.9827 0 874000 -2169.0264 -2169.0264 -147.39111 -71.276687 -61.684772 -309.21188 -2169.0264 0 874100 -2169.0272 -2169.0272 0.30654947 1.4400862 -6.6591563 6.1387186 -2169.0272 0 874200 -2169.0272 -2169.0272 0.016990942 -4.6794313 -2.7893312 7.5197354 -2169.0272 0 874300 -2169.0272 -2169.0272 -7.1676625 -7.6956582 -4.7125648 -9.0947646 -2169.0272 0 874400 -2169.0272 -2169.0272 0.013934302 -0.010091429 0.022760526 0.029133808 -2169.0272 0 874435 -2169.0272 -2169.0272 -0.031256946 0.01865705 -0.052558385 -0.059869505 -2169.0272 0 Loop time of 2.1018 on 1 procs for 514 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 = -2168.98268182 -2169.02721891 -2169.02721891 Force two-norm initial, final = 11.9879 0.000450727 Force max component initial, final = 10.8794 0.000224417 Final line search alpha, max atom move = 1 0.000224417 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 55.74 Neigh | 0.68531 | 0.68531 | 0.68531 | 0.0 | 32.61 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 5.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.03 Other | | 0.1382 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 338 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874435 -2169.8221 -2169.8221 -1057.9703 904.43471 -1124.5584 -2953.7873 -2169.8221 0 874500 -2169.8664 -2169.8664 119.6374 88.884845 187.79112 82.236237 -2169.8664 0 874600 -2169.8688 -2169.8688 -5.2418265 -21.639815 4.5498888 1.3644466 -2169.8688 0 874700 -2169.869 -2169.869 -4.9633157 -9.0471588 -4.1192785 -1.7235097 -2169.869 0 874800 -2169.869 -2169.869 0.50276386 -1.3953269 3.3634219 -0.45980335 -2169.869 0 874884 -2169.869 -2169.869 -0.062424359 0.082197927 -0.14345159 -0.12601941 -2169.869 0 Loop time of 1.8716 on 1 procs for 449 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.82206907 -2169.86901861 -2169.86901861 Force two-norm initial, final = 12.5162 0.000942629 Force max component initial, final = 11.0686 0.000537463 Final line search alpha, max atom move = 1 0.000537463 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99748 | 0.99748 | 0.99748 | 0.0 | 53.30 Neigh | 0.68113 | 0.68113 | 0.68113 | 0.0 | 36.39 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 5.59 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.03 Other | | 0.08775 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 366 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874884 -2170.5679 -2170.5679 -918.846 1065.6589 -1244.5798 -2577.6171 -2170.5679 0 874900 -2170.5973 -2170.5973 -70.745428 -58.926541 -24.658759 -128.65098 -2170.5973 0 875000 -2170.6035 -2170.6035 -4.7935376 -15.616516 6.378472 -5.1425688 -2170.6035 0 875100 -2170.604 -2170.604 2.3952361 1.4728553 8.1914409 -2.4785879 -2170.604 0 875200 -2170.6041 -2170.6041 1.3444122 3.0450694 0.14177388 0.84639343 -2170.6041 0 875300 -2170.6041 -2170.6041 -0.50418642 -0.44163214 -2.068929 0.99800191 -2170.6041 0 875400 -2170.6041 -2170.6041 0.30852911 0.034362983 0.75580637 0.13541797 -2170.6041 0 875500 -2170.6041 -2170.6041 0.10685493 0.35877719 0.075613341 -0.11382573 -2170.6041 0 875600 -2170.6041 -2170.6041 -0.07778906 0.11802506 -0.25337359 -0.09801865 -2170.6041 0 875700 -2170.6041 -2170.6041 0.0073131517 -0.079624477 0.037087554 0.064476378 -2170.6041 0 875800 -2170.6041 -2170.6041 -0.0086872897 -0.027831314 0.023645899 -0.021876454 -2170.6041 0 875900 -2170.6041 -2170.6041 -0.03540312 -0.12818766 -0.038241354 0.060219655 -2170.6041 0 876000 -2170.6041 -2170.6041 0.0036043572 0.018725012 0.010655533 -0.018567473 -2170.6041 0 876025 -2170.6041 -2170.6041 0.0023778065 -0.0031141996 0.0092626975 0.00098492163 -2170.6041 0 Loop time of 3.4439 on 1 procs for 1141 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 = -2170.5678966 -2170.60405353 -2170.60405353 Force two-norm initial, final = 11.6066 3.70641e-05 Force max component initial, final = 9.65641 3.4698e-05 Final line search alpha, max atom move = 1 3.4698e-05 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.432 | 2.432 | 2.432 | 0.0 | 70.62 Neigh | 0.63163 | 0.63163 | 0.63163 | 0.0 | 18.34 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 3.53 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.04 Other | | 0.257 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 392 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876025 -2171.038 -2171.038 -560.49744 1209.1254 -1288.3678 -1602.2499 -2171.038 0 876100 -2171.0523 -2171.0523 8.0489773 26.787187 -14.608991 11.968735 -2171.0523 0 876200 -2171.0526 -2171.0526 -7.2401157 6.5532705 -31.673619 3.4000013 -2171.0526 0 876300 -2171.0526 -2171.0526 -0.30153436 -0.55818081 -0.5556499 0.20922764 -2171.0526 0 876400 -2171.0526 -2171.0526 -0.26531732 -0.40988962 -0.30162208 -0.084440262 -2171.0526 0 876500 -2171.0526 -2171.0526 0.11253165 -0.069078381 0.1508023 0.25587103 -2171.0526 0 876600 -2171.0526 -2171.0526 -0.40864249 -0.66762032 -1.0020937 0.44378659 -2171.0526 0 876700 -2171.0526 -2171.0526 -0.096213225 -0.052183522 -0.14119173 -0.095264426 -2171.0526 0 876723 -2171.0526 -2171.0526 -0.0083539031 -0.057008624 -0.038094706 0.07004162 -2171.0526 0 Loop time of 2.48708 on 1 procs for 698 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.03798467 -2171.05259037 -2171.05259037 Force two-norm initial, final = 9.01636 0.000422938 Force max component initial, final = 6.00112 0.000262349 Final line search alpha, max atom move = 1 0.000262349 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6955 | 1.6955 | 1.6955 | 0.0 | 68.17 Neigh | 0.45606 | 0.45606 | 0.45606 | 0.0 | 18.34 Comm | 0.098529 | 0.098529 | 0.098529 | 0.0 | 3.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.236 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 284 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876723 -2171.026 -2171.026 46.267535 1306.4989 -1228.5372 60.840871 -2171.026 0 876800 -2171.027 -2171.027 0.43672142 3.1445738 -1.6885644 -0.14584511 -2171.027 0 876900 -2171.027 -2171.027 0.096400188 0.13932414 0.023836092 0.12604034 -2171.027 0 876990 -2171.027 -2171.027 0.10342986 0.07786504 0.22416611 0.0082584388 -2171.027 0 Loop time of 0.703943 on 1 procs for 267 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.02601902 -2171.02703506 -2171.02703506 Force two-norm initial, final = 6.72017 0.000942537 Force max component initial, final = 4.89277 0.000839674 Final line search alpha, max atom move = 1 0.000839674 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4933 | 0.4933 | 0.4933 | 0.0 | 70.08 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 19.58 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 2.59 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.04 Other | | 0.05419 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876990 -2170.3924 -2170.3924 857.34591 1304.2527 -1042.2464 2310.0314 -2170.3924 0 877000 -2170.4104 -2170.4104 478.96865 605.77369 249.40206 581.7302 -2170.4104 0 877100 -2170.418 -2170.418 -33.133951 -41.002287 -43.474324 -14.925242 -2170.418 0 877200 -2170.4183 -2170.4183 -1.7584586 -2.0169997 -0.79010407 -2.4682719 -2170.4183 0 877300 -2170.4183 -2170.4183 -0.67139518 2.2465478 -3.7758935 -0.48483978 -2170.4183 0 877400 -2170.4183 -2170.4183 1.8643943 3.729363 2.3460302 -0.4822104 -2170.4183 0 877500 -2170.4183 -2170.4183 -1.0138994 0.40260169 -1.5727466 -1.8715532 -2170.4183 0 877600 -2170.4183 -2170.4183 0.17280082 0.66916348 -0.32116871 0.17040768 -2170.4183 0 877700 -2170.4183 -2170.4183 -0.044755295 -0.04635915 -0.041873535 -0.046033199 -2170.4183 0 877800 -2170.4183 -2170.4183 -0.02238078 -0.078018783 0.0038652765 0.0070111666 -2170.4183 0 877900 -2170.4183 -2170.4183 -0.001936405 -0.0085830913 0.0064090238 -0.0036351475 -2170.4183 0 878000 -2170.4183 -2170.4183 -0.0004353524 0.00012797583 -0.0034826638 0.0020486308 -2170.4183 0 878100 -2170.4183 -2170.4183 0.00034350109 0.00028392689 0.00046523813 0.00028133824 -2170.4183 0 878200 -2170.4183 -2170.4183 -4.5311985e-06 -1.3331554e-05 5.2809009e-07 -7.9013169e-07 -2170.4183 0 878269 -2170.4183 -2170.4183 1.0101308e-06 1.3471318e-06 9.664928e-07 7.1676778e-07 -2170.4183 0 Loop time of 3.7454 on 1 procs for 1279 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 = -2170.39236996 -2170.41833828 -2170.41833828 Force two-norm initial, final = 10.8135 6.77306e-09 Force max component initial, final = 8.65104 5.04529e-09 Final line search alpha, max atom move = 1 5.04529e-09 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.76 | 2.76 | 2.76 | 0.0 | 73.69 Neigh | 0.44502 | 0.44502 | 0.44502 | 0.0 | 11.88 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 3.56 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.04 Other | | 0.4052 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 348 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878269 -2169.1727 -2169.1727 1635.0084 1143.5989 -783.83817 4545.2645 -2169.1727 0 878300 -2169.2579 -2169.2579 23.413005 -88.00537 181.87483 -23.630449 -2169.2579 0 878400 -2169.2672 -2169.2672 25.770511 49.19638 10.214733 17.900421 -2169.2672 0 878500 -2169.2674 -2169.2674 2.1782629 0.84311091 3.4408023 2.2508756 -2169.2674 0 878600 -2169.2674 -2169.2674 -6.7082408 -13.812313 -6.1741982 -0.13821091 -2169.2674 0 878700 -2169.2674 -2169.2674 4.7014777 6.2856975 -2.2726134 10.091349 -2169.2674 0 878800 -2169.2674 -2169.2674 -3.4971867 -2.1855612 -4.5719281 -3.7340709 -2169.2674 0 878900 -2169.2674 -2169.2674 0.089698012 0.046488197 0.16312456 0.05948128 -2169.2674 0 879000 -2169.2674 -2169.2674 -0.00036795973 -0.0015321482 0.0040305546 -0.0036022856 -2169.2674 0 879077 -2169.2674 -2169.2674 0.0028373714 0.0036631488 0.0025751192 0.0022738462 -2169.2674 0 Loop time of 2.27293 on 1 procs for 808 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 = -2169.1727287 -2169.26740644 -2169.26740644 Force two-norm initial, final = 18.1312 1.90134e-05 Force max component initial, final = 17.0252 1.37255e-05 Final line search alpha, max atom move = 1 1.37255e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 57.04 Neigh | 0.6876 | 0.6876 | 0.6876 | 0.0 | 30.25 Comm | 0.1173 | 0.1173 | 0.1173 | 0.0 | 5.16 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.04 Other | | 0.1704 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 414 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879077 -2167.5694 -2167.5694 2239.3413 874.03221 -507.581 6351.5727 -2167.5694 0 879100 -2167.7225 -2167.7225 12.277175 -258.67516 173.44854 122.05815 -2167.7225 0 879200 -2167.7433 -2167.7433 59.838958 -11.66954 206.45497 -15.268553 -2167.7433 0 879300 -2167.7439 -2167.7439 -0.52555252 5.1322122 4.5207945 -11.229664 -2167.7439 0 879400 -2167.7439 -2167.7439 37.274323 104.3056 10.59906 -3.0816849 -2167.7439 0 879500 -2167.744 -2167.744 -0.78364231 3.3273362 -3.143895 -2.5343682 -2167.744 0 879600 -2167.744 -2167.744 -0.52170902 -0.18949508 -1.1998785 -0.1757535 -2167.744 0 879666 -2167.744 -2167.744 0.007059572 0.0031853861 0.025198705 -0.0072053754 -2167.744 0 Loop time of 2.58536 on 1 procs for 589 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 = -2167.56937448 -2167.74395623 -2167.74395623 Force two-norm initial, final = 24.5665 0.000339734 Force max component initial, final = 23.7993 9.44696e-05 Final line search alpha, max atom move = 1 9.44696e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 51.23 Neigh | 0.9316 | 0.9316 | 0.9316 | 0.0 | 36.03 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 4.24 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.03 Other | | 0.2187 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 458 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879666 -2165.8304 -2165.8304 2538.3831 534.27986 -287.79259 7368.6619 -2165.8304 0 879700 -2166.0345 -2166.0345 -162.79379 27.487427 -637.53371 121.66492 -2166.0345 0 879800 -2166.0535 -2166.0535 -56.565963 -37.014518 -96.343552 -36.33982 -2166.0535 0 879900 -2166.0542 -2166.0542 -2.7347682 -2.683513 -2.1411008 -3.3796909 -2166.0542 0 880000 -2166.0542 -2166.0542 11.402446 1.3125361 22.937127 9.9576763 -2166.0542 0 880100 -2166.0542 -2166.0542 -1.7021704 -12.46228 8.1030874 -0.74731841 -2166.0542 0 880200 -2166.0542 -2166.0542 -0.80078636 -0.2156357 -0.72692919 -1.4597942 -2166.0542 0 880300 -2166.0542 -2166.0542 -0.65206866 -0.38667365 -1.3392798 -0.23025249 -2166.0542 0 880400 -2166.0542 -2166.0542 -0.032310435 -0.029396774 -0.032216778 -0.035317753 -2166.0542 0 880500 -2166.0542 -2166.0542 -0.041557185 -0.082049328 0.029741237 -0.072363464 -2166.0542 0 880596 -2166.0542 -2166.0542 -0.0035874299 -0.0030312557 -0.030915167 0.023184133 -2166.0542 0 Loop time of 3.07168 on 1 procs for 930 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.83044143 -2166.05420259 -2166.05420259 Force two-norm initial, final = 28.2493 0.000261875 Force max component initial, final = 27.6239 0.000115959 Final line search alpha, max atom move = 1 0.000115959 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8801 | 1.8801 | 1.8801 | 0.0 | 61.21 Neigh | 0.73182 | 0.73182 | 0.73182 | 0.0 | 23.82 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 4.55 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.03 Other | | 0.3186 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 448 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880596 -2164.1294 -2164.1294 2571.6708 205.33251 -130.10586 7639.7856 -2164.1294 0 880600 -2164.1593 -2164.1593 -3275.7346 -5610.6514 -5978.8599 1762.3077 -2164.1593 0 880700 -2164.3596 -2164.3596 -6.7262495 58.712068 -166.37741 87.486589 -2164.3596 0 880800 -2164.3627 -2164.3627 -0.43862882 -50.687163 -24.532104 73.903381 -2164.3627 0 880900 -2164.3629 -2164.3629 7.0990205 -4.0750253 8.5225285 16.849558 -2164.3629 0 881000 -2164.3629 -2164.3629 -1.141787 -1.1514187 -1.3112881 -0.96265435 -2164.3629 0 881100 -2164.3629 -2164.3629 -10.474692 0.6282244 -31.752791 -0.29950984 -2164.3629 0 881200 -2164.3629 -2164.3629 0.54010624 1.365398 0.89573354 -0.64081279 -2164.3629 0 881300 -2164.3629 -2164.3629 0.13481903 0.036077435 1.4072513 -1.0388717 -2164.3629 0 881400 -2164.3629 -2164.3629 -0.027949235 -0.027239789 -0.014129331 -0.042478584 -2164.3629 0 881500 -2164.3629 -2164.3629 4.4463681e-05 6.8673982e-05 3.0301169e-05 3.4415892e-05 -2164.3629 0 881575 -2164.3629 -2164.3629 1.1636646e-07 -1.1750059e-08 -1.9772209e-07 5.5857154e-07 -2164.3629 0 Loop time of 3.03271 on 1 procs for 979 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 = -2164.12936768 -2164.36292638 -2164.36292638 Force two-norm initial, final = 29.2068 4.40848e-09 Force max component initial, final = 28.6564 2.09502e-09 Final line search alpha, max atom move = 1 2.09502e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 64.41 Neigh | 0.71885 | 0.71885 | 0.71885 | 0.0 | 23.70 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 4.95 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.04 Other | | 0.209 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 507 Dangerous builds = 348 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881575 -2162.5634 -2162.5634 2435.1366 -17.238035 -40.865988 7363.5139 -2162.5634 0 881600 -2162.756 -2162.756 -298.46638 -460.15239 -223.94667 -211.30006 -2162.756 0 881700 -2162.7767 -2162.7767 -8.8380096 -7.7955306 -9.8817663 -8.836732 -2162.7767 0 881800 -2162.7778 -2162.7778 5.3606167 -1.9202059 37.927573 -19.925517 -2162.7778 0 881900 -2162.7778 -2162.7778 -10.527843 -10.641197 -7.8197344 -13.122598 -2162.7778 0 882000 -2162.7778 -2162.7778 0.083970527 0.12249349 0.095278428 0.034139659 -2162.7778 0 882100 -2162.7778 -2162.7778 -0.37683253 -0.28376191 -0.52528631 -0.32144937 -2162.7778 0 882200 -2162.7778 -2162.7778 0.00011853914 -0.0019968906 -0.0016075505 0.0039600586 -2162.7778 0 882299 -2162.7778 -2162.7778 0.0005346259 0.00051806294 0.00055895929 0.00052685548 -2162.7778 0 Loop time of 2.6986 on 1 procs for 724 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 = -2162.56335109 -2162.77783176 -2162.77783176 Force two-norm initial, final = 28.1385 3.48034e-06 Force max component initial, final = 27.6366 2.09899e-06 Final line search alpha, max atom move = 1 2.09899e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 64.88 Neigh | 0.57218 | 0.57218 | 0.57218 | 0.0 | 21.20 Comm | 0.091506 | 0.091506 | 0.091506 | 0.0 | 3.39 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.03 Other | | 0.2831 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 364 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882299 -2161.1725 -2161.1725 2204.9744 -170.63389 6.5490318 6779.0081 -2161.1725 0 882300 -2161.1819 -2161.1819 -1287.2193 -1629.7705 -1530.3115 -701.57605 -2161.1819 0 882400 -2161.351 -2161.351 -17.595824 -91.504355 24.557952 14.158932 -2161.351 0 882500 -2161.3521 -2161.3521 -5.9598605 -12.883164 -22.242623 17.246205 -2161.3521 0 882600 -2161.3521 -2161.3521 -0.58793655 -1.1524018 0.034374109 -0.64578201 -2161.3521 0 882700 -2161.3522 -2161.3522 -0.031145106 -0.38004703 -0.30915957 0.59577128 -2161.3522 0 882800 -2161.3522 -2161.3522 0.078294299 0.21795403 -0.073394108 0.090322977 -2161.3522 0 882900 -2161.3522 -2161.3522 0.045975374 0.35602948 -0.23094035 0.012836998 -2161.3522 0 883000 -2161.3522 -2161.3522 0.13148807 0.45063421 -0.036075591 -0.02009441 -2161.3522 0 883100 -2161.3522 -2161.3522 -0.010460196 -0.0135779 0.017718254 -0.035520942 -2161.3522 0 883200 -2161.3522 -2161.3522 -0.0009599097 -0.00062117972 0.0010486263 -0.0033071757 -2161.3522 0 883249 -2161.3522 -2161.3522 0.00084905407 0.00074966692 0.0017356714 6.1823944e-05 -2161.3522 0 Loop time of 1.88425 on 1 procs for 950 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 = -2161.17249115 -2161.35215585 -2161.35215585 Force two-norm initial, final = 25.9117 2.21183e-05 Force max component initial, final = 25.458 6.52142e-06 Final line search alpha, max atom move = 1 6.52142e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 63.12 Neigh | 0.45173 | 0.45173 | 0.45173 | 0.0 | 23.97 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 5.31 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.05 Other | | 0.1419 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 413 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883249 -2161.131 -2161.131 313.59822 78.171459 -100.85497 963.47819 -2161.131 0 883300 -2161.1348 -2161.1348 7.6267854 -12.582522 18.67781 16.785068 -2161.1348 0 883400 -2161.135 -2161.135 1.3391014 -3.5580658 4.228834 3.346536 -2161.135 0 883500 -2161.135 -2161.135 -0.83434731 1.444746 -0.51009044 -3.4376975 -2161.135 0 883600 -2161.135 -2161.135 0.17965298 0.19448687 0.16658203 0.17789003 -2161.135 0 883700 -2161.1351 -2161.1351 -0.35068349 -0.26167725 -0.6365502 -0.15382301 -2161.1351 0 883800 -2161.1351 -2161.1351 -0.017262524 -0.077275703 -0.0054976067 0.030985738 -2161.1351 0 883900 -2161.1351 -2161.1351 -0.0061603304 -0.069485428 0.0023909252 0.048613512 -2161.1351 0 883979 -2161.1351 -2161.1351 0.0083348791 0.02294826 -0.028282275 0.030338652 -2161.1351 0 Loop time of 2.69512 on 1 procs for 730 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 = -2161.13098303 -2161.13505012 -2161.13505012 Force two-norm initial, final = 3.71312 0.00017968 Force max component initial, final = 3.62028 0.000113998 Final line search alpha, max atom move = 1 0.000113998 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7791 | 1.7791 | 1.7791 | 0.0 | 66.01 Neigh | 0.48141 | 0.48141 | 0.48141 | 0.0 | 17.86 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 4.72 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.04 Other | | 0.3062 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 263 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883979 -2159.7522 -2159.7522 1953.3523 -212.77672 14.402376 6058.4313 -2159.7522 0 884000 -2159.8751 -2159.8751 868.25819 1821.0261 122.18597 661.56253 -2159.8751 0 884100 -2159.8937 -2159.8937 -98.01131 -45.919341 -175.10537 -73.009217 -2159.8937 0 884200 -2159.8947 -2159.8947 0.17513758 -22.350009 -18.183954 41.059376 -2159.8947 0 884300 -2159.8948 -2159.8948 -4.7480604 -3.8684056 -5.7240302 -4.6517453 -2159.8948 0 884400 -2159.8948 -2159.8948 -0.10484026 -2.760934 1.0214483 1.4249649 -2159.8948 0 884500 -2159.8948 -2159.8948 0.26179986 -2.0747609 1.4031027 1.4570578 -2159.8948 0 884600 -2159.8948 -2159.8948 -0.47225674 -0.5826608 -0.22931696 -0.60479245 -2159.8948 0 884700 -2159.8948 -2159.8948 -0.19356466 -0.23978718 -0.13375641 -0.20715038 -2159.8948 0 884800 -2159.8948 -2159.8948 -0.0061807206 -0.068089379 0.021563472 0.027983745 -2159.8948 0 884809 -2159.8948 -2159.8948 -0.081896864 -0.10296348 -0.060200063 -0.082527046 -2159.8948 0 Loop time of 2.80552 on 1 procs for 830 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.75223794 -2159.89476823 -2159.89476823 Force two-norm initial, final = 23.1634 0.000558815 Force max component initial, final = 22.7667 0.000387145 Final line search alpha, max atom move = 1 0.000387145 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9229 | 1.9229 | 1.9229 | 0.0 | 68.54 Neigh | 0.57635 | 0.57635 | 0.57635 | 0.0 | 20.54 Comm | 0.099662 | 0.099662 | 0.099662 | 0.0 | 3.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.2054 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 373 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884809 -2158.7392 -2158.7392 1637.678 -287.846 31.891206 5168.9889 -2158.7392 0 884900 -2158.8411 -2158.8411 -173.98773 -448.3952 -73.502525 -0.065450429 -2158.8411 0 885000 -2158.8442 -2158.8442 2.5800978 3.1457684 -1.8620847 6.4566097 -2158.8442 0 885100 -2158.8442 -2158.8442 -16.062396 -2.7615733 -20.657107 -24.768509 -2158.8442 0 885200 -2158.8442 -2158.8442 0.8046593 -1.6381504 3.3589982 0.69313006 -2158.8442 0 885300 -2158.8442 -2158.8442 0.28494292 0.69339891 -0.26553048 0.42696034 -2158.8442 0 885400 -2158.8442 -2158.8442 0.61884236 1.6535351 -1.5482269 1.751219 -2158.8442 0 885450 -2158.8442 -2158.8442 -0.12195042 -0.18957412 0.022149491 -0.19842662 -2158.8442 0 Loop time of 2.34037 on 1 procs for 641 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 = -2158.73919022 -2158.8442496 -2158.8442496 Force two-norm initial, final = 19.7852 0.00109501 Force max component initial, final = 19.4343 0.000746039 Final line search alpha, max atom move = 1 0.000746039 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 55.47 Neigh | 0.70165 | 0.70165 | 0.70165 | 0.0 | 29.98 Comm | 0.12142 | 0.12142 | 0.12142 | 0.0 | 5.19 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.03 Other | | 0.2182 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 369 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885450 -2157.9036 -2157.9036 1329.8984 -311.9386 15.558814 4286.075 -2157.9036 0 885500 -2157.9725 -2157.9725 236.61992 86.838639 -18.180476 641.2016 -2157.9725 0 885600 -2157.9764 -2157.9764 65.3732 240.86438 19.471969 -64.21675 -2157.9764 0 885700 -2157.9769 -2157.9769 -11.075584 -7.0557942 -17.266557 -8.9044009 -2157.9769 0 885800 -2157.9769 -2157.9769 1.2020787 3.5868347 -0.25770945 0.2771108 -2157.9769 0 885900 -2157.9769 -2157.9769 0.72490554 1.2934772 -1.3343161 2.2155555 -2157.9769 0 886000 -2157.9769 -2157.9769 0.21251765 -1.2214473 1.0374209 0.82157937 -2157.9769 0 886100 -2157.9769 -2157.9769 0.15128477 0.013135394 0.19359191 0.247127 -2157.9769 0 886121 -2157.9769 -2157.9769 -0.073129503 -0.19553894 -0.076358313 0.052508744 -2157.9769 0 Loop time of 2.59379 on 1 procs for 671 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 = -2157.90364291 -2157.97689775 -2157.97689775 Force two-norm initial, final = 16.4255 0.0010933 Force max component initial, final = 16.1219 0.000735823 Final line search alpha, max atom move = 1 0.000735823 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 57.95 Neigh | 0.7673 | 0.7673 | 0.7673 | 0.0 | 29.58 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 5.50 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.03 Other | | 0.1797 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 410 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886121 -2157.2367 -2157.2367 1058.4341 -277.90465 19.09059 3434.1163 -2157.2367 0 886200 -2157.2829 -2157.2829 -138.38546 -76.719759 -307.83615 -30.600477 -2157.2829 0 886300 -2157.2842 -2157.2842 -3.0181871 -9.4548174 -2.7336162 3.1338723 -2157.2842 0 886400 -2157.2843 -2157.2843 -0.63634492 -0.93310876 -0.67614371 -0.29978228 -2157.2843 0 886500 -2157.2843 -2157.2843 -3.3398346 -7.3483706 7.6429837 -10.314117 -2157.2843 0 886600 -2157.2843 -2157.2843 -1.7573678 -1.4315603 -0.34099304 -3.4995501 -2157.2843 0 886700 -2157.2843 -2157.2843 0.12007667 -0.048454687 0.11358669 0.295098 -2157.2843 0 886800 -2157.2843 -2157.2843 0.015655323 -0.0069729582 0.018297344 0.035641584 -2157.2843 0 886900 -2157.2843 -2157.2843 -0.10265471 -0.055831527 0.0005266501 -0.25265925 -2157.2843 0 887000 -2157.2843 -2157.2843 0.05202187 -0.00570178 0.078330275 0.083437116 -2157.2843 0 887071 -2157.2843 -2157.2843 -0.0068074456 -0.038576951 0.0086598006 0.0094948131 -2157.2843 0 Loop time of 3.1399 on 1 procs for 950 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.23672455 -2157.28433796 -2157.28433796 Force two-norm initial, final = 13.17 0.000176046 Force max component initial, final = 12.9222 0.00014521 Final line search alpha, max atom move = 1 0.00014521 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1112 | 2.1112 | 2.1112 | 0.0 | 67.24 Neigh | 0.65682 | 0.65682 | 0.65682 | 0.0 | 20.92 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 3.26 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.03 Other | | 0.2683 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 322 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887071 -2156.7299 -2156.7299 787.30069 -253.12993 22.073556 2592.9585 -2156.7299 0 887100 -2156.755 -2156.755 -74.314006 194.15642 -204.3891 -212.70934 -2156.755 0 887200 -2156.7575 -2156.7575 63.848417 -14.47846 93.28645 112.73726 -2156.7575 0 887300 -2156.7577 -2156.7577 11.082547 2.5537788 10.106776 20.587085 -2156.7577 0 887400 -2156.7577 -2156.7577 -1.1722792 0.12817095 0.33506818 -3.9800768 -2156.7577 0 887500 -2156.7577 -2156.7577 -0.048279501 -0.024418091 0.093470356 -0.21389077 -2156.7577 0 887600 -2156.7577 -2156.7577 -0.3146748 -0.86315206 0.81149115 -0.89236349 -2156.7577 0 887700 -2156.7577 -2156.7577 0.26474942 0.38906943 0.38949422 0.015684619 -2156.7577 0 887800 -2156.7577 -2156.7577 -0.05465842 -0.032859918 -0.10730252 -0.023812825 -2156.7577 0 887900 -2156.7577 -2156.7577 -0.083727781 -0.091909272 -0.062315727 -0.096958343 -2156.7577 0 887980 -2156.7577 -2156.7577 0.011789685 0.038932008 0.040671911 -0.044234864 -2156.7577 0 Loop time of 3.1723 on 1 procs for 909 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 = -2156.72992048 -2156.75768151 -2156.75768151 Force two-norm initial, final = 9.96126 0.000332337 Force max component initial, final = 9.76009 0.000166504 Final line search alpha, max atom move = 1 0.000166504 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2478 | 2.2478 | 2.2478 | 0.0 | 70.86 Neigh | 0.56119 | 0.56119 | 0.56119 | 0.0 | 17.69 Comm | 0.081764 | 0.081764 | 0.081764 | 0.0 | 2.58 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.2803 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 326 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887980 -2156.3757 -2156.3757 553.21504 -168.92682 9.3769609 1819.195 -2156.3757 0 888000 -2156.3873 -2156.3873 80.505845 138.54368 47.919922 55.053934 -2156.3873 0 888100 -2156.3894 -2156.3894 -7.6017535 -29.153017 13.346546 -6.9987897 -2156.3894 0 888200 -2156.3894 -2156.3894 0.95479676 1.4985933 0.3515816 1.0142153 -2156.3894 0 888300 -2156.3894 -2156.3894 -0.18942439 -0.12606987 -0.047358507 -0.39484478 -2156.3894 0 888400 -2156.3894 -2156.3894 -2.0837039 -4.2916565 -0.0065514676 -1.9529037 -2156.3894 0 888500 -2156.3894 -2156.3894 0.0074498326 0.00029218999 -0.0084513236 0.030508631 -2156.3894 0 888600 -2156.3894 -2156.3894 -0.25930274 -0.12483223 -0.8167447 0.16366871 -2156.3894 0 888603 -2156.3894 -2156.3894 -0.095078669 -0.27570299 -0.067657699 0.058124685 -2156.3894 0 Loop time of 2.35069 on 1 procs for 623 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 = -2156.37569071 -2156.3894499 -2156.3894499 Force two-norm initial, final = 6.98465 0.0016566 Force max component initial, final = 6.84921 0.00103821 Final line search alpha, max atom move = 1 0.00103821 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3961 | 1.3961 | 1.3961 | 0.0 | 59.39 Neigh | 0.61246 | 0.61246 | 0.61246 | 0.0 | 26.05 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 5.60 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.03 Other | | 0.2097 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 328 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888603 -2156.1695 -2156.1695 311.63502 -109.89528 4.4404734 1040.3599 -2156.1695 0 888700 -2156.1742 -2156.1742 32.40419 45.809189 -62.995399 114.39878 -2156.1742 0 888800 -2156.1742 -2156.1742 0.36598435 1.1466548 -2.4994641 2.4507624 -2156.1742 0 888900 -2156.1742 -2156.1742 0.34206133 0.65666433 0.026354144 0.34316551 -2156.1742 0 889000 -2156.1742 -2156.1742 -0.32639317 -0.59935792 -0.092357625 -0.28746397 -2156.1742 0 889100 -2156.1742 -2156.1742 -0.00096096601 -0.0002245815 -0.0089297347 0.0062714182 -2156.1742 0 889198 -2156.1742 -2156.1742 0.0010053502 0.00036883223 0.0030060052 -0.00035878669 -2156.1742 0 Loop time of 2.103 on 1 procs for 595 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 = -2156.16951205 -2156.17421612 -2156.17421612 Force two-norm initial, final = 4.00102 1.1985e-05 Force max component initial, final = 3.9176 1.13205e-05 Final line search alpha, max atom move = 1 1.13205e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 66.67 Neigh | 0.49262 | 0.49262 | 0.49262 | 0.0 | 23.42 Comm | 0.056198 | 0.056198 | 0.056198 | 0.0 | 2.67 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.03 Other | | 0.1512 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 203 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889198 -2156.1087 -2156.1087 116.59118 15.298825 1.652836 332.82188 -2156.1087 0 889200 -2156.1088 -2156.1088 -8.7411899 5.8179867 5.6276342 -37.669191 -2156.1088 0 889300 -2156.1092 -2156.1092 4.5515747 -0.025426111 23.540146 -9.8599953 -2156.1092 0 889384 -2156.1092 -2156.1092 0.12785914 0.13338836 0.19237601 0.057813045 -2156.1092 0 Loop time of 0.815776 on 1 procs for 186 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 = -2156.10874657 -2156.10920499 -2156.10920499 Force two-norm initial, final = 1.2728 0.0011302 Force max component initial, final = 1.25341 0.000724513 Final line search alpha, max atom move = 1 0.000724513 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 54.74 Neigh | 0.27348 | 0.27348 | 0.27348 | 0.0 | 33.52 Comm | 0.060332 | 0.060332 | 0.060332 | 0.0 | 7.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Other | | 0.03517 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 168 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889384 -2156.192 -2156.192 -108.52299 44.396468 7.4050229 -377.37045 -2156.192 0 889400 -2156.1925 -2156.1925 -30.18536 -103.3916 5.3798066 7.4557128 -2156.1925 0 889500 -2156.1927 -2156.1927 -1.0935484 2.476069 -3.5503265 -2.2063879 -2156.1927 0 889600 -2156.1927 -2156.1927 -1.6519785 -1.2875817 -1.7676101 -1.9007437 -2156.1927 0 889700 -2156.1927 -2156.1927 -0.065185749 -0.077200758 -0.10089005 -0.017466433 -2156.1927 0 889800 -2156.1927 -2156.1927 0.0056256107 0.0089626643 0.029019735 -0.021105567 -2156.1927 0 889900 -2156.1927 -2156.1927 0.010873273 0.022986693 0.0012115509 0.0084215748 -2156.1927 0 890000 -2156.1927 -2156.1927 0.0075060579 0.010277109 0.0054228737 0.0068181914 -2156.1927 0 890100 -2156.1927 -2156.1927 -2.7783696e-05 -3.0469438e-05 -2.7519751e-05 -2.5361898e-05 -2156.1927 0 890200 -2156.1927 -2156.1927 -1.3027928e-06 -1.8763541e-06 -9.5238822e-07 -1.079636e-06 -2156.1927 0 890254 -2156.1927 -2156.1927 -1.6214247e-08 -1.5389652e-08 -1.0821008e-07 7.4956986e-08 -2156.1927 0 Loop time of 2.31836 on 1 procs for 870 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.19199822 -2156.19266429 -2156.19266429 Force two-norm initial, final = 1.45491 5.1714e-10 Force max component initial, final = 1.42123 4.0752e-10 Final line search alpha, max atom move = 1 4.0752e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 72.59 Neigh | 0.3335 | 0.3335 | 0.3335 | 0.0 | 14.39 Comm | 0.078282 | 0.078282 | 0.078282 | 0.0 | 3.38 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.05 Other | | 0.2224 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890254 -2156.42 -2156.42 -338.32304 96.992478 -12.965143 -1098.9965 -2156.42 0 890300 -2156.425 -2156.425 -26.345315 -13.828553 -14.820881 -50.386512 -2156.425 0 890400 -2156.4254 -2156.4254 1.1023884 2.7958119 -1.4564963 1.9678497 -2156.4254 0 890500 -2156.4254 -2156.4254 -0.40818673 1.4340206 -2.8036281 0.14504733 -2156.4254 0 890600 -2156.4254 -2156.4254 -0.33665869 -0.34918462 -0.02268933 -0.63810211 -2156.4254 0 890700 -2156.4254 -2156.4254 -0.1148264 -0.15102781 -0.14803375 -0.045417642 -2156.4254 0 890800 -2156.4254 -2156.4254 0.21081524 0.26554704 0.060957821 0.30594085 -2156.4254 0 890900 -2156.4254 -2156.4254 0.0046220586 0.010056114 -0.017844631 0.021654693 -2156.4254 0 891000 -2156.4254 -2156.4254 -0.00066994136 -0.0014738821 0.0002247669 -0.00076070887 -2156.4254 0 891100 -2156.4254 -2156.4254 -5.7706678e-06 -6.6827079e-06 -4.4824104e-06 -6.1468851e-06 -2156.4254 0 891200 -2156.4254 -2156.4254 -5.1930267e-08 -5.4617368e-07 -1.5534858e-06 1.9438687e-06 -2156.4254 0 891202 -2156.4254 -2156.4254 5.7724225e-07 6.5413225e-07 5.5990691e-07 5.1768758e-07 -2156.4254 0 Loop time of 2.3423 on 1 procs for 948 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.41999595 -2156.42536451 -2156.42536451 Force two-norm initial, final = 4.21803 3.96408e-09 Force max component initial, final = 4.13882 2.46317e-09 Final line search alpha, max atom move = 1 2.46317e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.609 | 1.609 | 1.609 | 0.0 | 68.69 Neigh | 0.42843 | 0.42843 | 0.42843 | 0.0 | 18.29 Comm | 0.077708 | 0.077708 | 0.077708 | 0.0 | 3.32 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.05 Other | | 0.2257 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 274 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891202 -2156.7963 -2156.7963 -556.27351 137.96356 -20.024171 -1786.7599 -2156.7963 0 891300 -2156.8105 -2156.8105 -30.977953 16.178145 -13.350435 -95.761569 -2156.8105 0 891400 -2156.8107 -2156.8107 -1.956686 -0.7881775 -2.6106113 -2.4712692 -2156.8107 0 891500 -2156.8108 -2156.8108 -1.785746 -6.3638572 5.7777352 -4.771116 -2156.8108 0 891600 -2156.8108 -2156.8108 -0.048497745 -0.043872782 -0.16933032 0.067709865 -2156.8108 0 891700 -2156.8108 -2156.8108 -0.68405535 -0.2624601 -0.27435261 -1.5153533 -2156.8108 0 891800 -2156.8108 -2156.8108 0.071934367 0.02508315 0.024453509 0.16626644 -2156.8108 0 891900 -2156.8108 -2156.8108 -0.23035736 -0.35807715 -0.18868493 -0.14430998 -2156.8108 0 891955 -2156.8108 -2156.8108 0.047567659 -0.058665286 0.13026691 0.071101351 -2156.8108 0 Loop time of 2.03232 on 1 procs for 753 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 = -2156.79625266 -2156.81075842 -2156.81075842 Force two-norm initial, final = 6.85151 0.000608021 Force max component initial, final = 6.72819 0.00049045 Final line search alpha, max atom move = 1 0.00049045 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 61.35 Neigh | 0.52601 | 0.52601 | 0.52601 | 0.0 | 25.88 Comm | 0.087338 | 0.087338 | 0.087338 | 0.0 | 4.30 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.04 Other | | 0.1711 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 308 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891955 -2157.3271 -2157.3271 -741.43218 221.16222 -9.9173083 -2435.5415 -2157.3271 0 892000 -2157.3526 -2157.3526 -82.493327 31.18677 -106.07056 -172.59619 -2157.3526 0 892100 -2157.3547 -2157.3547 -39.971769 41.406824 -102.86555 -58.456583 -2157.3547 0 892200 -2157.3549 -2157.3549 4.4273414 7.6703685 8.8522042 -3.2405484 -2157.3549 0 892300 -2157.3549 -2157.3549 1.0729405 -8.5968531 11.058744 0.7569308 -2157.3549 0 892400 -2157.3549 -2157.3549 0.20920915 0.059040996 -0.20158721 0.77017366 -2157.3549 0 892500 -2157.3549 -2157.3549 -0.020723687 0.0072416388 -0.020808554 -0.048604147 -2157.3549 0 892600 -2157.3549 -2157.3549 -0.069108488 -0.0035621863 -0.068277193 -0.13548609 -2157.3549 0 892700 -2157.3549 -2157.3549 0.022761233 0.025432361 0.027856588 0.014994749 -2157.3549 0 892800 -2157.3549 -2157.3549 0.00086519839 0.00052365569 0.00093644446 0.001135495 -2157.3549 0 892900 -2157.3549 -2157.3549 3.6019554e-06 2.1375098e-07 -1.0481229e-05 2.1073344e-05 -2157.3549 0 892943 -2157.3549 -2157.3549 -1.1788571e-05 -1.6943262e-05 -1.1324615e-05 -7.0978369e-06 -2157.3549 0 Loop time of 1.98963 on 1 procs for 988 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 = -2157.32708332 -2157.35494071 -2157.35494071 Force two-norm initial, final = 9.35132 8.86715e-08 Force max component initial, final = 9.16954 6.37723e-08 Final line search alpha, max atom move = 1 6.37723e-08 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 67.49 Neigh | 0.3987 | 0.3987 | 0.3987 | 0.0 | 20.04 Comm | 0.071628 | 0.071628 | 0.071628 | 0.0 | 3.60 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.06 Other | | 0.1753 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 361 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892943 -2158.0201 -2158.0201 -974.18469 228.39039 -32.935527 -3118.0089 -2158.0201 0 893000 -2158.0632 -2158.0632 -195.94524 -286.35594 -403.86812 102.38834 -2158.0632 0 893100 -2158.0658 -2158.0658 -178.89278 -134.18773 -403.70203 1.2114256 -2158.0658 0 893200 -2158.0663 -2158.0663 0.12087864 3.3006417 -4.1625651 1.2245593 -2158.0663 0 893300 -2158.0663 -2158.0663 0.095860483 0.15338071 0.41765433 -0.2834536 -2158.0663 0 893400 -2158.0663 -2158.0663 -1.3632772 -3.6414289 2.2816954 -2.730098 -2158.0663 0 893500 -2158.0663 -2158.0663 0.56732343 0.79492657 0.013344394 0.89369933 -2158.0663 0 893600 -2158.0663 -2158.0663 0.54308688 -0.32726204 0.7471982 1.2093245 -2158.0663 0 893700 -2158.0663 -2158.0663 -0.00014685753 -0.025682242 0.090876716 -0.065635046 -2158.0663 0 893800 -2158.0663 -2158.0663 0.011608769 0.029145035 0.0051286516 0.00055261991 -2158.0663 0 893890 -2158.0663 -2158.0663 0.040000379 0.04836493 0.018280098 0.053356107 -2158.0663 0 Loop time of 3.20225 on 1 procs for 947 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 = -2158.02010636 -2158.06632728 -2158.06632728 Force two-norm initial, final = 11.9526 0.000286118 Force max component initial, final = 11.736 0.000200829 Final line search alpha, max atom move = 1 0.000200829 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8693 | 1.8693 | 1.8693 | 0.0 | 58.38 Neigh | 0.87233 | 0.87233 | 0.87233 | 0.0 | 27.24 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 3.89 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.04 Other | | 0.3348 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 422 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893890 -2158.8836 -2158.8836 -1202.9136 235.78382 -51.623583 -3792.9009 -2158.8836 0 893900 -2158.9378 -2158.9378 1050.0819 2041.194 1921.6996 -812.64782 -2158.9378 0 894000 -2158.9515 -2158.9515 -1.2947878 70.741156 -24.357067 -50.268452 -2158.9515 0 894100 -2158.9529 -2158.9529 -8.8332564 -4.5666631 -8.6192954 -13.313811 -2158.9529 0 894200 -2158.953 -2158.953 -0.37831096 0.17422093 -1.1174747 -0.1916791 -2158.953 0 894300 -2158.953 -2158.953 -2.9198048 -7.0045613 -5.5255031 3.7706501 -2158.953 0 894400 -2158.953 -2158.953 1.3439469 1.2901312 1.5145067 1.2272029 -2158.953 0 894500 -2158.953 -2158.953 -1.8845693 -0.5305231 -0.72732485 -4.3958599 -2158.953 0 894600 -2158.953 -2158.953 0.21207198 0.16014007 0.44370204 0.032373827 -2158.953 0 894700 -2158.953 -2158.953 0.076831993 0.06583872 0.038645206 0.12601205 -2158.953 0 894800 -2158.953 -2158.953 0.043268618 0.075314548 0.039718873 0.014772432 -2158.953 0 894900 -2158.953 -2158.953 0.05004843 0.022139302 0.039915361 0.088090626 -2158.953 0 894938 -2158.953 -2158.953 0.089850685 0.15579328 0.1537392 -0.03998042 -2158.953 0 Loop time of 3.61365 on 1 procs for 1048 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 = -2158.88359059 -2158.95302338 -2158.95302338 Force two-norm initial, final = 14.5265 0.000903898 Force max component initial, final = 14.2717 0.000585958 Final line search alpha, max atom move = 1 0.000585958 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 65.03 Neigh | 0.83921 | 0.83921 | 0.83921 | 0.0 | 23.22 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 3.44 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.03 Other | | 0.2987 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 434 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894938 -2159.9268 -2159.9268 -1408.5872 227.1018 -28.824782 -4424.0386 -2159.9268 0 895000 -2160.0187 -2160.0187 -35.598534 -337.57825 6.3953411 224.3873 -2160.0187 0 895100 -2160.0234 -2160.0234 -13.732945 41.223997 -144.2269 61.804066 -2160.0234 0 895200 -2160.0236 -2160.0236 -2.2106448 7.7192554 -10.027459 -4.3237306 -2160.0236 0 895300 -2160.0236 -2160.0236 0.81881761 0.47382739 1.9144514 0.06817399 -2160.0236 0 895400 -2160.0236 -2160.0236 18.837957 7.4324699 33.809602 15.271798 -2160.0236 0 895500 -2160.0236 -2160.0236 0.047988881 0.04819491 -0.032205707 0.12797744 -2160.0236 0 895600 -2160.0236 -2160.0236 0.041394888 0.066090609 0.01158247 0.046511584 -2160.0236 0 895669 -2160.0236 -2160.0236 0.002397022 -0.0091319323 0.0083332022 0.0079897961 -2160.0236 0 Loop time of 3.14047 on 1 procs for 731 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.92683577 -2160.02362236 -2160.02362236 Force two-norm initial, final = 16.9315 6.27249e-05 Force max component initial, final = 16.64 3.43302e-05 Final line search alpha, max atom move = 1 3.43302e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8935 | 1.8935 | 1.8935 | 0.0 | 60.29 Neigh | 0.92743 | 0.92743 | 0.92743 | 0.0 | 29.53 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 4.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.03 Other | | 0.186 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 468 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895669 -2161.1558 -2161.1558 -1605.3252 203.33407 -1.1507528 -5018.1588 -2161.1558 0 895700 -2161.2701 -2161.2701 -87.057307 43.979223 -473.34159 168.19045 -2161.2701 0 895800 -2161.2833 -2161.2833 -22.360968 -17.982643 -34.25701 -14.84325 -2161.2833 0 895900 -2161.2835 -2161.2835 5.2277756 4.0520602 0.47012158 11.161145 -2161.2835 0 896000 -2161.2835 -2161.2835 -3.1993308 -2.3922437 -0.45887578 -6.7468729 -2161.2835 0 896100 -2161.2835 -2161.2835 -0.41716488 0.35540636 -0.71829251 -0.88860849 -2161.2835 0 896200 -2161.2835 -2161.2835 -0.02201695 -0.02404178 -0.022993637 -0.019015432 -2161.2835 0 896243 -2161.2835 -2161.2835 -0.034981998 -0.066110347 -0.03080845 -0.0080271981 -2161.2835 0 Loop time of 2.04081 on 1 procs for 574 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 = -2161.15579518 -2161.28350228 -2161.28350228 Force two-norm initial, final = 19.1946 0.000276043 Force max component initial, final = 18.8661 0.0002484 Final line search alpha, max atom move = 1 0.0002484 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 55.40 Neigh | 0.66961 | 0.66961 | 0.66961 | 0.0 | 32.81 Comm | 0.094229 | 0.094229 | 0.094229 | 0.0 | 4.62 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.03 Other | | 0.1456 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 392 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896243 -2162.5712 -2162.5712 -1836.2227 85.4285 -1.6475005 -5592.4491 -2162.5712 0 896300 -2162.7228 -2162.7228 129.3068 -249.67567 442.5336 195.06249 -2162.7228 0 896400 -2162.7316 -2162.7316 -155.91259 -6.8197494 -184.98066 -275.93736 -2162.7316 0 896500 -2162.7324 -2162.7324 37.71785 44.302617 9.4421105 59.408823 -2162.7324 0 896600 -2162.7324 -2162.7324 -2.622921 0.51503557 -7.001451 -1.3823476 -2162.7324 0 896700 -2162.7325 -2162.7325 2.7155327 8.3467606 0.25282306 -0.45298539 -2162.7325 0 896800 -2162.7325 -2162.7325 0.34411104 1.0208172 0.21872305 -0.20720718 -2162.7325 0 896900 -2162.7325 -2162.7325 -0.079790486 -0.058679024 0.12484592 -0.30553836 -2162.7325 0 897000 -2162.7325 -2162.7325 -0.0054719238 -0.0047012703 -0.0048620111 -0.0068524898 -2162.7325 0 897100 -2162.7325 -2162.7325 -7.56345e-06 3.7595469e-05 -3.272473e-05 -2.7561088e-05 -2162.7325 0 897200 -2162.7325 -2162.7325 2.7591063e-07 -8.3737545e-07 3.0817549e-06 -1.4166476e-06 -2162.7325 0 897261 -2162.7325 -2162.7325 -5.1166014e-08 -1.2460863e-08 6.1593798e-08 -2.0263098e-07 -2162.7325 0 Loop time of 2.7033 on 1 procs for 1018 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 = -2162.57124299 -2162.73245495 -2162.73245495 Force two-norm initial, final = 21.3705 8.58209e-10 Force max component initial, final = 21.0143 7.61429e-10 Final line search alpha, max atom move = 1 7.61429e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7711 | 1.7711 | 1.7711 | 0.0 | 65.52 Neigh | 0.60291 | 0.60291 | 0.60291 | 0.0 | 22.30 Comm | 0.093008 | 0.093008 | 0.093008 | 0.0 | 3.44 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.2349 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 443 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897261 -2164.1576 -2164.1576 -1970.9489 -25.180401 73.442563 -5961.1089 -2164.1576 0 897300 -2164.336 -2164.336 68.574142 -346.10604 365.20106 186.62741 -2164.336 0 897400 -2164.3465 -2164.3465 5.4477677 -41.302462 43.886559 13.759206 -2164.3465 0 897500 -2164.3475 -2164.3475 -6.2037414 0.73110253 -4.2948941 -15.047433 -2164.3475 0 897600 -2164.3476 -2164.3476 -1.2017017 -3.4387863 -1.4477657 1.2814468 -2164.3476 0 897700 -2164.3476 -2164.3476 -1.4863513 -1.6673881 1.3892865 -4.1809524 -2164.3476 0 897800 -2164.3476 -2164.3476 -4.7763032 3.3485732 4.0370976 -21.71458 -2164.3476 0 897900 -2164.3476 -2164.3476 -0.085162838 0.17740096 -0.27887962 -0.15400986 -2164.3476 0 898000 -2164.3476 -2164.3476 0.0038266301 0.16844985 -0.032514447 -0.12445552 -2164.3476 0 898007 -2164.3476 -2164.3476 0.10270286 0.13156508 0.033657639 0.14288585 -2164.3476 0 Loop time of 2.20106 on 1 procs for 746 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 = -2164.15763056 -2164.34759615 -2164.34759615 Force two-norm initial, final = 22.7831 0.000745152 Force max component initial, final = 22.3867 0.000536627 Final line search alpha, max atom move = 1 0.000536627 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2561 | 1.2561 | 1.2561 | 0.0 | 57.07 Neigh | 0.64985 | 0.64985 | 0.64985 | 0.0 | 29.52 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 5.14 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.04 Other | | 0.1809 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 474 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898007 -2165.8696 -2165.8696 -2123.8228 -229.44467 109.43789 -6251.4617 -2165.8696 0 898100 -2166.0752 -2166.0752 34.494012 202.08046 -138.95198 40.353556 -2166.0752 0 898200 -2166.0789 -2166.0789 6.6568793 5.7489375 1.636573 12.585127 -2166.0789 0 898300 -2166.0791 -2166.0791 1.9373951 2.9167822 5.1488574 -2.2534542 -2166.0791 0 898400 -2166.0792 -2166.0792 -1.4611252 -0.939654 -0.085533979 -3.3581877 -2166.0792 0 898500 -2166.0792 -2166.0792 4.002166 1.3318291 6.0525123 4.6221566 -2166.0792 0 898600 -2166.0792 -2166.0792 -0.10192164 -0.14155586 -0.06760899 -0.096600077 -2166.0792 0 898672 -2166.0792 -2166.0792 0.10909003 0.13314698 0.04077662 0.1533465 -2166.0792 0 Loop time of 1.58845 on 1 procs for 665 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 = -2165.86957528 -2166.07917748 -2166.07917748 Force two-norm initial, final = 23.8994 0.000802744 Force max component initial, final = 23.4629 0.000575579 Final line search alpha, max atom move = 1 0.000575579 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89708 | 0.89708 | 0.89708 | 0.0 | 56.48 Neigh | 0.51761 | 0.51761 | 0.51761 | 0.0 | 32.59 Comm | 0.064907 | 0.064907 | 0.064907 | 0.0 | 4.09 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.108 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 482 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898672 -2167.6212 -2167.6212 -2090.9855 -462.86207 264.069 -6074.1633 -2167.6212 0 898700 -2167.8014 -2167.8014 51.567925 46.22497 -281.15599 389.6348 -2167.8014 0 898800 -2167.8219 -2167.8219 98.534039 41.737757 -147.76334 401.6277 -2167.8219 0 898900 -2167.8253 -2167.8253 -8.1533429 -4.0734734 -14.067224 -6.3193307 -2167.8253 0 899000 -2167.8254 -2167.8254 15.753116 13.216553 16.534301 17.508495 -2167.8254 0 899100 -2167.8254 -2167.8254 -0.37605745 1.243547 -2.0313156 -0.34040377 -2167.8254 0 899200 -2167.8254 -2167.8254 0.1539572 -0.54645906 1.5587051 -0.55037446 -2167.8254 0 899300 -2167.8254 -2167.8254 0.019295007 -0.057026047 0.1391046 -0.024193529 -2167.8254 0 899400 -2167.8254 -2167.8254 -0.0024776469 -0.0056890685 0.0035225162 -0.0052663886 -2167.8254 0 899500 -2167.8254 -2167.8254 0.00098588416 0.003786145 -0.0010210363 0.00019254368 -2167.8254 0 899600 -2167.8254 -2167.8254 1.6570177e-06 -7.456837e-05 4.5108877e-05 3.4430546e-05 -2167.8254 0 899700 -2167.8254 -2167.8254 -2.5471395e-09 5.9739002e-08 3.0973562e-07 -3.7711604e-07 -2167.8254 0 899720 -2167.8254 -2167.8254 1.9463071e-08 8.0578428e-08 3.2702528e-08 -5.4891743e-08 -2167.8254 0 Loop time of 3.48269 on 1 procs for 1048 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 = -2167.62118157 -2167.82537816 -2167.82537816 Force two-norm initial, final = 23.2962 4.21428e-10 Force max component initial, final = 22.7834 3.0203e-10 Final line search alpha, max atom move = 1 3.0203e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2813 | 2.2813 | 2.2813 | 0.0 | 65.50 Neigh | 0.79361 | 0.79361 | 0.79361 | 0.0 | 22.79 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 5.00 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.03 Other | | 0.2322 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 397 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899720 -2169.258 -2169.258 -1953.7201 -776.01191 447.08304 -5532.2313 -2169.258 0 899800 -2169.4197 -2169.4197 -261.23941 -506.78736 -212.18004 -64.750816 -2169.4197 0 899900 -2169.426 -2169.426 -45.581248 -106.45388 -20.596082 -9.6937827 -2169.426 0 900000 -2169.4262 -2169.4262 1.1248396 1.1041195 1.0372428 1.2331564 -2169.4262 0 900100 -2169.4262 -2169.4262 -0.65058453 2.0826388 -2.8156279 -1.2187645 -2169.4262 0 900200 -2169.4262 -2169.4262 -0.16974629 -0.042266797 -0.52719046 0.06021839 -2169.4262 0 900300 -2169.4262 -2169.4262 -0.044951892 -0.068384632 -0.35949299 0.29302194 -2169.4262 0 900356 -2169.4262 -2169.4262 0.033186498 0.1234445 0.012849435 -0.036734438 -2169.4262 0 Loop time of 2.11102 on 1 procs for 636 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 = -2169.25803273 -2169.42619144 -2169.42619144 Force two-norm initial, final = 21.3973 0.000505309 Force max component initial, final = 20.7386 0.000462487 Final line search alpha, max atom move = 1 0.000462487 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 51.65 Neigh | 0.77262 | 0.77262 | 0.77262 | 0.0 | 36.60 Comm | 0.066989 | 0.066989 | 0.066989 | 0.0 | 3.17 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.04 Other | | 0.1801 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48310 ave 48310 max 48310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48310 Ave neighs/atom = 416.466 Neighbor list builds = 436 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900356 -2170.5749 -2170.5749 -1532.3577 -1069.9965 729.07293 -4256.1496 -2170.5749 0 900400 -2170.6695 -2170.6695 -144.74705 -796.04097 -315.20687 677.00669 -2170.6695 0 900500 -2170.6759 -2170.6759 -5.4268508 7.358913 -25.341256 1.7017906 -2170.6759 0 900600 -2170.6762 -2170.6762 1.5782305 -0.6598511 3.6276697 1.7668728 -2170.6762 0 900700 -2170.6762 -2170.6762 -2.1357878 -2.5522636 -9.7348736 5.8797737 -2170.6762 0 900800 -2170.6762 -2170.6762 -0.12789874 0.36557415 -0.63437901 -0.11489137 -2170.6762 0 900900 -2170.6762 -2170.6762 -0.18329264 -0.57340445 0.20406828 -0.18054175 -2170.6762 0 901000 -2170.6762 -2170.6762 0.38538083 0.85946695 0.33817566 -0.041500121 -2170.6762 0 901100 -2170.6762 -2170.6762 -0.010236826 0.00097300854 -0.017717507 -0.013965978 -2170.6762 0 901170 -2170.6762 -2170.6762 -0.0015622721 -0.0028636364 -0.00049711582 -0.001326064 -2170.6762 0 Loop time of 2.83731 on 1 procs for 814 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 = -2170.57487858 -2170.67618937 -2170.67618937 Force two-norm initial, final = 16.9741 1.75857e-05 Force max component initial, final = 15.9468 1.07255e-05 Final line search alpha, max atom move = 1 1.07255e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 63.64 Neigh | 0.64401 | 0.64401 | 0.64401 | 0.0 | 22.70 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 3.53 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.2863 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 390 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901170 -2171.3631 -2171.3631 -977.00371 -1398.5528 1038.5296 -2570.9879 -2171.3631 0 901200 -2171.3946 -2171.3946 -33.868822 -27.952871 -34.497011 -39.156584 -2171.3946 0 901300 -2171.3977 -2171.3977 -46.316965 -51.066984 -63.114192 -24.76972 -2171.3977 0 901400 -2171.3979 -2171.3979 -0.20300179 -3.0795696 9.8101416 -7.3395774 -2171.3979 0 901500 -2171.3979 -2171.3979 -1.2524727 -1.3620467 -1.384769 -1.0106022 -2171.3979 0 901600 -2171.3979 -2171.3979 0.1116789 0.9123281 -0.45211865 -0.12517276 -2171.3979 0 901700 -2171.3979 -2171.3979 0.071988152 0.78182716 0.25164609 -0.81750879 -2171.3979 0 901800 -2171.3979 -2171.3979 -0.0033175279 0.011840891 -0.0018575711 -0.019935903 -2171.3979 0 901900 -2171.3979 -2171.3979 0.0024220702 0.0031617414 0.0024284339 0.0016760352 -2171.3979 0 902000 -2171.3979 -2171.3979 2.6465395e-06 8.7785883e-06 -4.0590088e-06 3.220039e-06 -2171.3979 0 902100 -2171.3979 -2171.3979 -6.7166696e-08 -1.5956602e-07 -4.5034881e-08 3.1008075e-09 -2171.3979 0 902131 -2171.3979 -2171.3979 4.1815346e-08 4.552742e-08 4.5979784e-08 3.3938835e-08 -2171.3979 0 Loop time of 3.27392 on 1 procs for 961 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 = -2171.36309877 -2171.39792047 -2171.39792047 Force two-norm initial, final = 11.7848 2.8842e-10 Force max component initial, final = 9.6292 1.72136e-10 Final line search alpha, max atom move = 1 1.72136e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1362 | 2.1362 | 2.1362 | 0.0 | 65.25 Neigh | 0.65886 | 0.65886 | 0.65886 | 0.0 | 20.12 Comm | 0.17884 | 0.17884 | 0.17884 | 0.0 | 5.46 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.03 Other | | 0.2987 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 378 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902131 -2171.5294 -2171.5294 -204.33793 -1442.6295 1308.7126 -479.09687 -2171.5294 0 902200 -2171.5316 -2171.5316 -9.7553896 -30.239094 28.108942 -27.136016 -2171.5316 0 902300 -2171.5316 -2171.5316 -0.38505678 -0.048414182 -0.70165111 -0.40510506 -2171.5316 0 902400 -2171.5316 -2171.5316 0.48395211 -0.022192992 -1.0002967 2.474346 -2171.5316 0 902500 -2171.5316 -2171.5316 0.0030568584 -0.0017834499 0.014167795 -0.0032137698 -2171.5316 0 902600 -2171.5316 -2171.5316 0.0080593847 0.021676817 0.0028715044 -0.00037016722 -2171.5316 0 902655 -2171.5316 -2171.5316 -0.01372181 -0.014654228 -0.019288709 -0.0072224926 -2171.5316 0 Loop time of 1.80564 on 1 procs for 524 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 = -2171.52936352 -2171.53162398 -2171.53162398 Force two-norm initial, final = 7.51882 0.000125042 Force max component initial, final = 5.40191 7.22064e-05 Final line search alpha, max atom move = 1 7.22064e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 64.07 Neigh | 0.4459 | 0.4459 | 0.4459 | 0.0 | 24.70 Comm | 0.05032 | 0.05032 | 0.05032 | 0.0 | 2.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.03 Other | | 0.1519 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 202 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902655 -2171.1607 -2171.1607 502.19907 -1389.5455 1525.3415 1370.8012 -2171.1607 0 902700 -2171.1707 -2171.1707 -39.459991 -84.91947 -115.42725 81.966744 -2171.1707 0 902800 -2171.1712 -2171.1712 6.2015579 -32.538309 69.090291 -17.947308 -2171.1712 0 902900 -2171.1712 -2171.1712 -3.7230755 -6.3884537 1.7048983 -6.4856709 -2171.1712 0 903000 -2171.1712 -2171.1712 -0.40954746 -1.4493439 0.013119202 0.2075823 -2171.1712 0 903100 -2171.1712 -2171.1712 -0.10433398 -0.18321101 -0.015556208 -0.11423472 -2171.1712 0 903200 -2171.1712 -2171.1712 -0.021069018 -0.22881178 0.25819202 -0.092587293 -2171.1712 0 903300 -2171.1712 -2171.1712 0.29471639 0.55623583 -0.040978788 0.36889213 -2171.1712 0 903400 -2171.1712 -2171.1712 -0.26865169 -0.11186566 -0.45862645 -0.23546297 -2171.1712 0 903500 -2171.1712 -2171.1712 -0.14952609 -0.18769898 -0.010754457 -0.25012482 -2171.1712 0 903600 -2171.1712 -2171.1712 -0.10297405 -0.14255746 -0.04478707 -0.12157763 -2171.1712 0 903613 -2171.1712 -2171.1712 0.097210945 0.064866123 0.1874413 0.039325406 -2171.1712 0 Loop time of 4.29535 on 1 procs for 958 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.16072631 -2171.17120743 -2171.17120743 Force two-norm initial, final = 9.33327 0.00101177 Force max component initial, final = 5.71137 0.000701764 Final line search alpha, max atom move = 1 0.000701764 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0333 | 3.0333 | 3.0333 | 0.0 | 70.62 Neigh | 0.70667 | 0.70667 | 0.70667 | 0.0 | 16.45 Comm | 0.24689 | 0.24689 | 0.24689 | 0.0 | 5.75 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.03 Other | | 0.3072 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 350 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903613 -2170.469 -2170.469 939.21807 -1237.3892 1502.5847 2552.4588 -2170.469 0 903700 -2170.5002 -2170.5002 29.310622 -19.363282 61.164168 46.13098 -2170.5002 0 903800 -2170.5011 -2170.5011 -14.752007 18.109402 -84.524565 22.159141 -2170.5011 0 903900 -2170.5011 -2170.5011 -0.16563611 0.08128879 -0.03509446 -0.54310266 -2170.5011 0 904000 -2170.5011 -2170.5011 -3.3002909 -2.310864 -8.6795153 1.0895067 -2170.5011 0 904100 -2170.5011 -2170.5011 -0.68016243 -1.2221336 -0.91619323 0.097839513 -2170.5011 0 904200 -2170.5011 -2170.5011 -0.00077739466 0.0030889683 0.002478017 -0.0078991692 -2170.5011 0 904300 -2170.5011 -2170.5011 -0.12154439 -0.34772047 -0.1337713 0.11685859 -2170.5011 0 904400 -2170.5011 -2170.5011 -0.0019429206 -0.0068031864 -0.004204044 0.0051784684 -2170.5011 0 904500 -2170.5011 -2170.5011 0.0014343676 -0.0080414219 0.0062278825 0.0061166421 -2170.5011 0 904600 -2170.5011 -2170.5011 0.00075005178 0.0012839025 0.0010969826 -0.00013072974 -2170.5011 0 904621 -2170.5011 -2170.5011 -0.0043170217 -0.0084353501 -0.0050285545 0.00051283949 -2170.5011 0 Loop time of 5.25172 on 1 procs for 1008 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.46903006 -2170.50112417 -2170.50112417 Force two-norm initial, final = 12.1763 3.70726e-05 Force max component initial, final = 9.55827 3.16015e-05 Final line search alpha, max atom move = 1 3.16015e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5559 | 3.5559 | 3.5559 | 0.0 | 67.71 Neigh | 1.0918 | 1.0918 | 1.0918 | 0.0 | 20.79 Comm | 0.17034 | 0.17034 | 0.17034 | 0.0 | 3.24 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.03 Other | | 0.4321 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 358 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904621 -2169.6606 -2169.6606 1151.3044 -1043.4987 1383.1421 3114.2699 -2169.6606 0 904700 -2169.7047 -2169.7047 179.99727 106.86102 351.28112 81.849668 -2169.7047 0 904800 -2169.7056 -2169.7056 0.47981701 -2.5806362 5.0554273 -1.0353401 -2169.7056 0 904900 -2169.7056 -2169.7056 -0.63845791 -5.8117285 3.4700618 0.42629292 -2169.7056 0 905000 -2169.7056 -2169.7056 -0.084970352 -0.088072627 -0.26994989 0.10311146 -2169.7056 0 905100 -2169.7056 -2169.7056 -1.1741382 -1.9241476 -1.1729157 -0.42535119 -2169.7056 0 905200 -2169.7056 -2169.7056 0.24890838 0.097847341 0.32886005 0.32001776 -2169.7056 0 905300 -2169.7056 -2169.7056 -0.0029496032 -0.001913107 -0.0045660969 -0.0023696057 -2169.7056 0 905400 -2169.7056 -2169.7056 0.00017175066 -0.00042622828 0.00016386201 0.00077761825 -2169.7056 0 905500 -2169.7056 -2169.7056 5.1417771e-05 4.0375553e-05 4.7765218e-05 6.6112541e-05 -2169.7056 0 905600 -2169.7056 -2169.7056 2.6758184e-08 9.4483514e-08 -8.4076641e-08 6.986768e-08 -2169.7056 0 905700 -2169.7056 -2169.7056 -3.3512625e-08 -7.4997164e-10 -1.2740868e-07 2.762078e-08 -2169.7056 0 905733 -2169.7056 -2169.7056 5.809316e-09 1.3072963e-08 2.5041037e-08 -2.0686052e-08 -2169.7056 0 Loop time of 5.1255 on 1 procs for 1112 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.6606241 -2169.70564027 -2169.70564027 Force two-norm initial, final = 13.5492 1.95213e-10 Force max component initial, final = 11.6644 9.38032e-11 Final line search alpha, max atom move = 1 9.38032e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3248 | 3.3248 | 3.3248 | 0.0 | 64.87 Neigh | 1.1157 | 1.1157 | 1.1157 | 0.0 | 21.77 Comm | 0.18671 | 0.18671 | 0.18671 | 0.0 | 3.64 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.03 Other | | 0.4966 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48306 ave 48306 max 48306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48306 Ave neighs/atom = 416.431 Neighbor list builds = 342 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905733 -2168.8786 -2168.8786 1126.5443 -875.92449 1179.6477 3075.9096 -2168.8786 0 905800 -2168.9202 -2168.9202 201.004 203.54021 191.6767 207.7951 -2168.9202 0 905900 -2168.922 -2168.922 -11.531029 -25.88179 14.775703 -23.487 -2168.922 0 906000 -2168.9221 -2168.9221 -2.7762835 -9.4835453 12.404198 -11.249503 -2168.9221 0 906100 -2168.9222 -2168.9222 5.7673534 -1.6228359 25.020814 -6.095918 -2168.9222 0 906200 -2168.9222 -2168.9222 0.15911961 0.78613529 0.30021529 -0.60899175 -2168.9222 0 906300 -2168.9222 -2168.9222 0.26978667 0.22980123 0.22627721 0.35328158 -2168.9222 0 906400 -2168.9222 -2168.9222 -0.030395543 0.14018359 -0.15437068 -0.07699953 -2168.9222 0 906500 -2168.9222 -2168.9222 0.012288148 0.00027914254 0.02187539 0.014709913 -2168.9222 0 906600 -2168.9222 -2168.9222 0.00053224403 0.0011009652 0.00012416976 0.00037159708 -2168.9222 0 906700 -2168.9222 -2168.9222 0.0009240564 0.0012518384 0.0007570345 0.00076329631 -2168.9222 0 906800 -2168.9222 -2168.9222 -8.4730754e-07 -1.8669731e-06 1.3327506e-07 -8.0822462e-07 -2168.9222 0 906869 -2168.9222 -2168.9222 3.4176437e-07 1.7389941e-08 1.0418908e-06 -3.3987648e-08 -2168.9222 0 Loop time of 5.77892 on 1 procs for 1136 steps with 116 atoms 35.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.87864658 -2168.92215924 -2168.92215924 Force two-norm initial, final = 12.9751 3.91465e-09 Force max component initial, final = 11.5236 3.90403e-09 Final line search alpha, max atom move = 1 3.90403e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9592 | 3.9592 | 3.9592 | 0.0 | 68.51 Neigh | 1.1273 | 1.1273 | 1.1273 | 0.0 | 19.51 Comm | 0.25135 | 0.25135 | 0.25135 | 0.0 | 4.35 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.02 Other | | 0.4394 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 444 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906869 -2168.2033 -2168.2033 995.60895 -665.76911 966.25919 2686.3368 -2168.2033 0 906900 -2168.2334 -2168.2334 -38.091191 -180.85252 -36.213691 102.79264 -2168.2334 0 907000 -2168.2365 -2168.2365 13.695292 17.148927 24.60471 -0.66775886 -2168.2365 0 907100 -2168.2367 -2168.2367 -0.83000658 -2.0179557 -2.7106467 2.2385827 -2168.2367 0 907200 -2168.2367 -2168.2367 0.25458615 0.2727054 0.60026805 -0.109215 -2168.2367 0 907300 -2168.2367 -2168.2367 0.10984811 0.033926545 0.23658901 0.05902877 -2168.2367 0 907400 -2168.2367 -2168.2367 -0.010500819 -0.023557174 -0.019204933 0.01125965 -2168.2367 0 907500 -2168.2367 -2168.2367 -0.0091121207 0.002911706 -0.0092330259 -0.021015042 -2168.2367 0 907575 -2168.2367 -2168.2367 0.046354767 0.035538729 0.05373561 0.049789962 -2168.2367 0 Loop time of 3.52539 on 1 procs for 706 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.2033179 -2168.23666581 -2168.23666581 Force two-norm initial, final = 11.1657 0.000322074 Force max component initial, final = 10.0666 0.000201401 Final line search alpha, max atom move = 1 0.000201401 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1704 | 2.1704 | 2.1704 | 0.0 | 61.57 Neigh | 0.89364 | 0.89364 | 0.89364 | 0.0 | 25.35 Comm | 0.17909 | 0.17909 | 0.17909 | 0.0 | 5.08 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.03 Other | | 0.2811 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48346 ave 48346 max 48346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48346 Ave neighs/atom = 416.776 Neighbor list builds = 287 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907575 -2167.6787 -2167.6787 770.90979 -477.4344 697.22324 2092.9405 -2167.6787 0 907600 -2167.6968 -2167.6968 227.86557 211.87518 146.52376 325.19777 -2167.6968 0 907700 -2167.699 -2167.699 53.462826 -33.19773 -77.409686 270.9959 -2167.699 0 907800 -2167.6991 -2167.6991 1.1078887 2.9747589 0.41790081 -0.068993678 -2167.6991 0 907900 -2167.6991 -2167.6991 1.3775176 0.26547122 2.9470439 0.92003754 -2167.6991 0 908000 -2167.6991 -2167.6991 -0.034837335 0.14165111 -0.18223226 -0.063930856 -2167.6991 0 908100 -2167.6992 -2167.6992 0.28085834 -0.078056851 0.41074444 0.50988742 -2167.6992 0 908200 -2167.6992 -2167.6992 0.082391798 0.064089954 0.14999583 0.03308961 -2167.6992 0 908300 -2167.6992 -2167.6992 -0.0072292055 0.0029899968 -0.052005932 0.027328318 -2167.6992 0 908400 -2167.6992 -2167.6992 -0.0051806584 -0.0010127639 -0.002872956 -0.011656255 -2167.6992 0 908500 -2167.6992 -2167.6992 -0.0042739525 -0.0046462747 -0.004998833 -0.0031767499 -2167.6992 0 908553 -2167.6992 -2167.6992 0.0046228497 0.017287145 -0.012031811 0.0086132148 -2167.6992 0 Loop time of 4.08341 on 1 procs for 978 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.67867716 -2167.69915014 -2167.69915014 Force two-norm initial, final = 8.60236 9.15395e-05 Force max component initial, final = 7.84474 6.48106e-05 Final line search alpha, max atom move = 1 6.48106e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6229 | 2.6229 | 2.6229 | 0.0 | 64.23 Neigh | 0.82383 | 0.82383 | 0.82383 | 0.0 | 20.17 Comm | 0.22654 | 0.22654 | 0.22654 | 0.0 | 5.55 Output | 0.0045204 | 0.0045204 | 0.0045204 | 0.0 | 0.11 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.03 Other | | 0.4045 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 300 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908553 -2167.3264 -2167.3264 503.55089 -345.48692 450.37306 1405.7665 -2167.3264 0 908600 -2167.3351 -2167.3351 -11.213731 -127.33758 145.58747 -51.891083 -2167.3351 0 908700 -2167.3357 -2167.3357 -2.4461052 -14.751331 3.8777335 3.5352819 -2167.3357 0 908800 -2167.3358 -2167.3358 -0.18599525 -0.11341268 -0.28724849 -0.15732458 -2167.3358 0 908900 -2167.3358 -2167.3358 -1.1701883 -2.5612485 -1.567899 0.6185826 -2167.3358 0 909000 -2167.3358 -2167.3358 0.08430932 0.11989904 0.49789732 -0.36486839 -2167.3358 0 909032 -2167.3358 -2167.3358 -0.05014644 -0.066392418 -0.016240909 -0.067805994 -2167.3358 0 Loop time of 2.4316 on 1 procs for 479 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.32637848 -2167.33575272 -2167.33575272 Force two-norm initial, final = 5.77862 0.00037097 Force max component initial, final = 5.27003 0.000254191 Final line search alpha, max atom move = 1 0.000254191 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 59.00 Neigh | 0.63845 | 0.63845 | 0.63845 | 0.0 | 26.26 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 4.90 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.02 Other | | 0.2386 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 229 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909032 -2167.1578 -2167.1578 247.98115 -145.01223 224.50381 664.45186 -2167.1578 0 909100 -2167.16 -2167.16 2.0369584 0.14205103 3.9672495 2.0015747 -2167.16 0 909200 -2167.1601 -2167.1601 -0.20363173 -1.7757842 1.7333415 -0.56845254 -2167.1601 0 909300 -2167.1601 -2167.1601 -0.54653641 -1.3714326 -0.064560923 -0.20361569 -2167.1601 0 909400 -2167.1601 -2167.1601 -0.027923549 -0.40856253 0.18700923 0.13778265 -2167.1601 0 909500 -2167.1601 -2167.1601 -0.0047567451 -0.016929254 0.020383843 -0.017724824 -2167.1601 0 909600 -2167.1601 -2167.1601 -0.015695423 0.035076582 -0.040092736 -0.042070116 -2167.1601 0 909700 -2167.1601 -2167.1601 -0.0070672264 0.0024517393 -0.0091664521 -0.014486966 -2167.1601 0 909795 -2167.1601 -2167.1601 0.00125845 -0.0019263003 0.00089570245 0.0048059478 -2167.1601 0 Loop time of 3.2666 on 1 procs for 763 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.15782493 -2167.16007071 -2167.16007071 Force two-norm initial, final = 2.73234 2.85003e-05 Force max component initial, final = 2.49125 1.8019e-05 Final line search alpha, max atom move = 1 1.8019e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3373 | 2.3373 | 2.3373 | 0.0 | 71.55 Neigh | 0.55089 | 0.55089 | 0.55089 | 0.0 | 16.86 Comm | 0.084402 | 0.084402 | 0.084402 | 0.0 | 2.58 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.03 Other | | 0.2929 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 216 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909795 -2167.1758 -2167.1758 -9.093385 13.951901 -2.9307287 -38.301328 -2167.1758 0 909800 -2167.1758 -2167.1758 -27.203332 -5.3077018 -17.418114 -58.884181 -2167.1758 0 909900 -2167.1758 -2167.1758 0.16364771 0.13821601 0.24318299 0.10954413 -2167.1758 0 909977 -2167.1758 -2167.1758 0.12417247 0.073621448 0.17751643 0.12137952 -2167.1758 0 Loop time of 0.631165 on 1 procs for 182 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.17582037 -2167.17582977 -2167.17582977 Force two-norm initial, final = 0.156777 0.000867191 Force max component initial, final = 0.143613 0.000665607 Final line search alpha, max atom move = 1 0.000665607 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47373 | 0.47373 | 0.47373 | 0.0 | 75.06 Neigh | 0.049596 | 0.049596 | 0.049596 | 0.0 | 7.86 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 1.71 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Other | | 0.09682 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909977 -2167.3799 -2167.3799 -296.67076 148.83087 -249.01284 -789.8303 -2167.3799 0 910000 -2167.3825 -2167.3825 -71.314072 -17.697619 -108.78947 -87.45513 -2167.3825 0 910100 -2167.3828 -2167.3828 -2.468684 1.9638827 3.7823721 -13.152307 -2167.3828 0 910200 -2167.3829 -2167.3829 -4.3226706 7.1356727 2.0665766 -22.170261 -2167.3829 0 910300 -2167.3829 -2167.3829 0.27456783 0.33882758 0.20289555 0.28198037 -2167.3829 0 910400 -2167.3829 -2167.3829 -0.16268687 -1.0055636 -3.0316856 3.5491886 -2167.3829 0 910500 -2167.3829 -2167.3829 0.020833531 0.017086201 0.020480209 0.024934181 -2167.3829 0 910600 -2167.3829 -2167.3829 0.0023725949 0.0018294459 0.004719107 0.00056923168 -2167.3829 0 910700 -2167.3829 -2167.3829 -3.6865724e-07 9.5282644e-06 -1.4510586e-05 3.8763501e-06 -2167.3829 0 910800 -2167.3829 -2167.3829 -1.4444701e-07 8.7728736e-07 -8.2790064e-07 -4.8272776e-07 -2167.3829 0 910809 -2167.3829 -2167.3829 7.3866889e-08 4.8202761e-07 -2.0080331e-07 -5.9623633e-08 -2167.3829 0 Loop time of 3.52358 on 1 procs for 832 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.37992327 -2167.38285799 -2167.38285799 Force two-norm initial, final = 3.20482 1.99133e-09 Force max component initial, final = 2.96151 1.80723e-09 Final line search alpha, max atom move = 1 1.80723e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4949 | 2.4949 | 2.4949 | 0.0 | 70.81 Neigh | 0.56385 | 0.56385 | 0.56385 | 0.0 | 16.00 Comm | 0.17059 | 0.17059 | 0.17059 | 0.0 | 4.84 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.2931 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 290 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910809 -2167.7657 -2167.7657 -494.63112 373.08039 -450.77504 -1406.1987 -2167.7657 0 910900 -2167.7757 -2167.7757 27.162686 -10.430744 41.135108 50.783695 -2167.7757 0 911000 -2167.776 -2167.776 3.2041468 -10.445346 0.70296127 19.354825 -2167.776 0 911100 -2167.776 -2167.776 0.14392611 -3.4100033 1.2072327 2.6345489 -2167.776 0 911200 -2167.776 -2167.776 -0.069953115 -0.13378259 -0.12288028 0.04680353 -2167.776 0 911300 -2167.776 -2167.776 0.10353109 0.29075755 -0.16024833 0.18008407 -2167.776 0 911400 -2167.776 -2167.776 0.12393651 0.17557945 0.06526842 0.13096166 -2167.776 0 911500 -2167.776 -2167.776 0.15345588 0.20774354 0.13709754 0.11552655 -2167.776 0 911586 -2167.776 -2167.776 0.0050544367 -0.0076712705 -0.07200348 0.094838061 -2167.776 0 Loop time of 4.05961 on 1 procs for 777 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.76573766 -2167.77600592 -2167.77600592 Force two-norm initial, final = 5.80682 0.00045574 Force max component initial, final = 5.27222 0.000355581 Final line search alpha, max atom move = 1 0.000355581 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.538 | 2.538 | 2.538 | 0.0 | 62.52 Neigh | 0.90245 | 0.90245 | 0.90245 | 0.0 | 22.23 Comm | 0.21896 | 0.21896 | 0.21896 | 0.0 | 5.39 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.041494 | 0.041494 | 0.041494 | 0.0 | 1.02 Other | | 0.3585 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 294 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911586 -2168.3198 -2168.3198 -749.77686 472.52287 -676.58794 -2045.2655 -2168.3198 0 911600 -2168.3372 -2168.3372 -47.276633 -60.701834 1.6722927 -82.800358 -2168.3372 0 911700 -2168.3408 -2168.3408 5.4477582 -10.751232 -13.030995 40.125501 -2168.3408 0 911800 -2168.341 -2168.341 0.56396754 1.0677548 0.39451454 0.22963326 -2168.341 0 911900 -2168.341 -2168.341 -0.23473155 -0.0010335739 -0.0010627166 -0.70209835 -2168.341 0 912000 -2168.341 -2168.341 -1.88243 -1.6471395 -1.1706609 -2.8294897 -2168.341 0 912100 -2168.341 -2168.341 -0.049635971 0.30453235 -0.28403133 -0.16940893 -2168.341 0 912184 -2168.341 -2168.341 0.11354256 0.32951574 0.13414379 -0.12303185 -2168.341 0 Loop time of 2.52188 on 1 procs for 598 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.31981307 -2168.34099879 -2168.34099879 Force two-norm initial, final = 8.40387 0.0015734 Force max component initial, final = 7.66727 0.00123498 Final line search alpha, max atom move = 1 0.00123498 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4463 | 1.4463 | 1.4463 | 0.0 | 57.35 Neigh | 0.74202 | 0.74202 | 0.74202 | 0.0 | 29.42 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 5.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.03 Other | | 0.1961 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 324 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912184 -2169.0163 -2169.0163 -913.84065 647.07247 -881.80014 -2506.7943 -2169.0163 0 912200 -2169.0432 -2169.0432 -97.626399 -18.781542 -175.66109 -98.436567 -2169.0432 0 912300 -2169.0486 -2169.0486 102.00204 136.09939 153.96623 15.940497 -2169.0486 0 912400 -2169.049 -2169.049 0.39507369 0.30231971 0.067640903 0.81526047 -2169.049 0 912500 -2169.049 -2169.049 -1.2811775 -1.4305903 -4.3439828 1.9310406 -2169.049 0 912600 -2169.049 -2169.049 0.12740632 -0.30729733 0.3035862 0.38593008 -2169.049 0 912700 -2169.049 -2169.049 0.085421771 0.46754514 0.093319897 -0.30459972 -2169.049 0 912775 -2169.049 -2169.049 0.0013135311 -0.0085270779 -0.00018643726 0.012654109 -2169.049 0 Loop time of 2.68989 on 1 procs for 591 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.01627459 -2169.04898719 -2169.04898719 Force two-norm initial, final = 10.4195 6.34234e-05 Force max component initial, final = 9.39569 4.74306e-05 Final line search alpha, max atom move = 1 4.74306e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 58.65 Neigh | 0.78486 | 0.78486 | 0.78486 | 0.0 | 29.18 Comm | 0.084762 | 0.084762 | 0.084762 | 0.0 | 3.15 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2418 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 304 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912775 -2169.8044 -2169.8044 -1037.8539 798.22127 -1083.9274 -2827.8556 -2169.8044 0 912800 -2169.841 -2169.841 42.851522 122.45331 -259.53886 265.64011 -2169.841 0 912900 -2169.8454 -2169.8454 -30.63728 -44.671982 -38.000793 -9.2390651 -2169.8454 0 913000 -2169.8459 -2169.8459 3.7194083 -2.0625318 5.1228018 8.0979551 -2169.8459 0 913100 -2169.8459 -2169.8459 -1.6432862 -4.0780127 2.2383481 -3.0901942 -2169.8459 0 913200 -2169.8459 -2169.8459 0.080673897 -0.052829777 0.11318067 0.1816708 -2169.8459 0 913300 -2169.8459 -2169.8459 -0.033629557 -0.047636098 -0.016335551 -0.03691702 -2169.8459 0 913400 -2169.8459 -2169.8459 8.8047178e-07 0.0024083347 -0.0011998657 -0.0012058276 -2169.8459 0 913500 -2169.8459 -2169.8459 5.8777421e-06 -2.2148442e-05 -4.9736631e-05 8.9518299e-05 -2169.8459 0 913600 -2169.8459 -2169.8459 1.4232564e-06 2.6144765e-06 2.1269857e-06 -4.7169289e-07 -2169.8459 0 913611 -2169.8459 -2169.8459 -5.6057732e-07 -4.2512692e-06 -4.5476094e-06 7.1171467e-06 -2169.8459 0 Loop time of 3.9722 on 1 procs for 836 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.80437308 -2169.84587896 -2169.84587896 Force two-norm initial, final = 11.9202 3.56719e-08 Force max component initial, final = 10.5967 2.66711e-08 Final line search alpha, max atom move = 1 2.66711e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4956 | 2.4956 | 2.4956 | 0.0 | 62.83 Neigh | 0.86933 | 0.86933 | 0.86933 | 0.0 | 21.89 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 3.90 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.4511 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48463 ave 48463 max 48463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48463 Ave neighs/atom = 417.784 Neighbor list builds = 335 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913611 -2170.5984 -2170.5984 -1018.5939 991.71611 -1257.1134 -2790.3845 -2170.5984 0 913700 -2170.6389 -2170.6389 31.099446 53.133772 17.860718 22.303849 -2170.6389 0 913800 -2170.6395 -2170.6395 5.3991653 -6.2026933 21.510143 0.89004591 -2170.6395 0 913900 -2170.6395 -2170.6395 -0.64220586 -1.8413231 1.9065322 -1.9918267 -2170.6395 0 914000 -2170.6395 -2170.6395 0.3620561 0.49600169 0.45051896 0.13964763 -2170.6395 0 914100 -2170.6395 -2170.6395 -0.12836361 -0.16616715 -0.02272839 -0.1961953 -2170.6395 0 914200 -2170.6395 -2170.6395 0.47782352 0.40436398 0.50470612 0.52440047 -2170.6395 0 914277 -2170.6395 -2170.6395 0.04471784 -0.0081971885 0.20806733 -0.06571662 -2170.6395 0 Loop time of 3.70605 on 1 procs for 666 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 = -2170.59835843 -2170.63954276 -2170.63954276 Force two-norm initial, final = 12.2297 0.00112691 Force max component initial, final = 10.4536 0.00077939 Final line search alpha, max atom move = 1 0.00077939 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0705 | 2.0705 | 2.0705 | 0.0 | 55.87 Neigh | 1.0114 | 1.0114 | 1.0114 | 0.0 | 27.29 Comm | 0.1923 | 0.1923 | 0.1923 | 0.0 | 5.19 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.45 Other | | 0.4152 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 379 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914277 -2171.2565 -2171.2565 -814.66042 1176.0407 -1382.1768 -2237.8452 -2171.2565 0 914300 -2171.2794 -2171.2794 -109.23321 -5.316104 -238.49246 -83.891084 -2171.2794 0 914400 -2171.2837 -2171.2837 3.1452658 13.198733 -5.2347889 1.4718536 -2171.2837 0 914500 -2171.2843 -2171.2843 38.524865 41.204413 7.9693034 66.400878 -2171.2843 0 914600 -2171.2843 -2171.2843 7.9263849 -6.180033 -7.9175414 37.876729 -2171.2843 0 914700 -2171.2843 -2171.2843 -1.1812164 -2.7035308 0.029670046 -0.86978853 -2171.2843 0 914800 -2171.2843 -2171.2843 -0.11106248 0.032893616 -0.06559123 -0.30048983 -2171.2843 0 914818 -2171.2843 -2171.2843 -0.14225116 -0.1871157 -0.20111448 -0.038523306 -2171.2843 0 Loop time of 2.20662 on 1 procs for 541 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 = -2171.25654073 -2171.2843196 -2171.2843196 Force two-norm initial, final = 10.9248 0.00116355 Force max component initial, final = 8.38161 0.000753242 Final line search alpha, max atom move = 1 0.000753242 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 56.20 Neigh | 0.68611 | 0.68611 | 0.68611 | 0.0 | 31.09 Comm | 0.081265 | 0.081265 | 0.081265 | 0.0 | 3.68 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.03 Other | | 0.1984 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 354 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914818 -2171.5844 -2171.5844 -386.32294 1353.0468 -1416.2698 -1095.7458 -2171.5844 0 914900 -2171.5918 -2171.5918 21.374696 51.509311 35.097452 -22.482676 -2171.5918 0 915000 -2171.592 -2171.592 2.0915059 -1.6510586 7.8170869 0.10848934 -2171.592 0 915100 -2171.592 -2171.592 -1.4747913 -0.62234903 0.49507537 -4.2971004 -2171.592 0 915200 -2171.592 -2171.592 -0.05107318 0.010445985 -0.14502778 -0.018637743 -2171.592 0 915300 -2171.592 -2171.592 -0.02577639 -0.029899344 -0.0072024846 -0.040227343 -2171.592 0 915400 -2171.592 -2171.592 -0.13593752 -0.33483299 -0.072038007 -0.00094155883 -2171.592 0 915500 -2171.592 -2171.592 -0.078855454 -0.17552414 -0.041202279 -0.019839948 -2171.592 0 915600 -2171.592 -2171.592 0.0084434021 0.0072731189 0.024752186 -0.0066950985 -2171.592 0 915615 -2171.592 -2171.592 -0.0076773992 -0.0036488275 -0.00067640219 -0.018706968 -2171.592 0 Loop time of 3.38763 on 1 procs for 797 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 = -2171.58441458 -2171.59201359 -2171.59201359 Force two-norm initial, final = 8.44628 0.00016873 Force max component initial, final = 5.30349 7.00541e-05 Final line search alpha, max atom move = 1 7.00541e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3208 | 2.3208 | 2.3208 | 0.0 | 68.51 Neigh | 0.63512 | 0.63512 | 0.63512 | 0.0 | 18.75 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 4.44 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.03 Other | | 0.2801 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 304 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915615 -2171.3805 -2171.3805 289.19438 1464.0149 -1325.7162 729.28446 -2171.3805 0 915700 -2171.3843 -2171.3843 -8.5756167 2.2997372 -21.633455 -6.3931323 -2171.3843 0 915800 -2171.3844 -2171.3844 -1.6538587 0.10976015 -4.2087104 -0.86262589 -2171.3844 0 915900 -2171.3844 -2171.3844 -0.31854496 -0.43173715 -0.18018499 -0.34371274 -2171.3844 0 916000 -2171.3844 -2171.3844 -0.14647992 0.011026938 0.25903918 -0.70950588 -2171.3844 0 916075 -2171.3844 -2171.3844 0.01051519 -0.052644835 0.038509018 0.045681386 -2171.3844 0 Loop time of 2.34804 on 1 procs for 460 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.38054571 -2171.38437433 -2171.38437433 Force two-norm initial, final = 7.9032 0.000316097 Force max component initial, final = 5.4818 0.000197091 Final line search alpha, max atom move = 1 0.000197091 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4118 | 1.4118 | 1.4118 | 0.0 | 60.13 Neigh | 0.57938 | 0.57938 | 0.57938 | 0.0 | 24.67 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 5.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.02 Other | | 0.2215 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916075 -2170.5395 -2170.5395 1108.3216 1429.7661 -1118.547 3013.7458 -2170.5395 0 916100 -2170.5785 -2170.5785 -106.49691 -77.936555 -143.56069 -97.993475 -2170.5785 0 916200 -2170.5839 -2170.5839 -17.46058 -11.427166 -25.070852 -15.883722 -2170.5839 0 916300 -2170.584 -2170.584 -9.4367391 -13.254621 -2.7138714 -12.341725 -2170.584 0 916400 -2170.584 -2170.584 -0.049295133 -0.14837676 0.050115695 -0.049624333 -2170.584 0 916500 -2170.584 -2170.584 0.12801992 0.11486705 0.11387167 0.15532103 -2170.584 0 916600 -2170.584 -2170.584 -0.14625465 -0.16156152 -0.24920287 -0.027999561 -2170.584 0 916700 -2170.584 -2170.584 -2.376837e-05 -0.00081567234 -0.00076721318 0.0015115804 -2170.584 0 916800 -2170.584 -2170.584 4.9578751e-05 3.3942263e-05 4.0265693e-05 7.4528297e-05 -2170.584 0 916888 -2170.584 -2170.584 3.720455e-07 3.7986566e-07 3.2824959e-07 4.0802125e-07 -2170.584 0 Loop time of 3.56427 on 1 procs for 813 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 = -2170.53949737 -2170.58400829 -2170.58400829 Force two-norm initial, final = 13.3752 2.94767e-09 Force max component initial, final = 11.2853 1.52777e-09 Final line search alpha, max atom move = 1 1.52777e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3232 | 2.3232 | 2.3232 | 0.0 | 65.18 Neigh | 0.75416 | 0.75416 | 0.75416 | 0.0 | 21.16 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 3.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.3475 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 294 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916888 -2169.146 -2169.146 1888.2898 1250.648 -827.17578 5241.3971 -2169.146 0 916900 -2169.2449 -2169.2449 -656.97987 506.28504 -1835.6002 -641.62451 -2169.2449 0 917000 -2169.2694 -2169.2694 4.5681648 0.048859724 13.917752 -0.26211759 -2169.2694 0 917100 -2169.2705 -2169.2705 -4.8681506 -4.5473967 0.0086123756 -10.065668 -2169.2705 0 917200 -2169.2706 -2169.2706 -14.323997 -23.306044 -7.9893066 -11.67664 -2169.2706 0 917300 -2169.2706 -2169.2706 2.3377993 4.4977644 -1.3907059 3.9063394 -2169.2706 0 917400 -2169.2706 -2169.2706 0.14257685 0.43450254 0.21763619 -0.22440817 -2169.2706 0 917500 -2169.2706 -2169.2706 -0.26586578 -1.1330409 0.53622345 -0.20077992 -2169.2706 0 917600 -2169.2706 -2169.2706 -0.1211749 -0.064354889 -0.14893572 -0.15023409 -2169.2706 0 917700 -2169.2706 -2169.2706 -0.014982101 -0.029514916 7.3202735e-05 -0.01550459 -2169.2706 0 917800 -2169.2706 -2169.2706 -0.054610507 0.022550976 -0.057041813 -0.12934068 -2169.2706 0 917900 -2169.2706 -2169.2706 -0.035806566 -0.030184658 -0.063806654 -0.013428385 -2169.2706 0 917903 -2169.2706 -2169.2706 0.020397763 0.033621912 0.021181293 0.0063900839 -2169.2706 0 Loop time of 4.19626 on 1 procs for 1015 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 = -2169.14600292 -2169.27057391 -2169.27057391 Force two-norm initial, final = 20.8046 0.000274143 Force max component initial, final = 19.6316 0.00012598 Final line search alpha, max atom move = 1 0.00012598 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.701 | 2.701 | 2.701 | 0.0 | 64.37 Neigh | 0.98453 | 0.98453 | 0.98453 | 0.0 | 23.46 Comm | 0.23768 | 0.23768 | 0.23768 | 0.0 | 5.66 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.03 Other | | 0.2715 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 426 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917903 -2167.4304 -2167.4304 2431.0943 929.0704 -544.39614 6908.6087 -2167.4304 0 918000 -2167.6311 -2167.6311 -143.68683 -177.64108 -47.346026 -206.07339 -2167.6311 0 918100 -2167.6331 -2167.6331 14.633219 0.66156784 16.444773 26.793316 -2167.6331 0 918200 -2167.6331 -2167.6331 -0.0068312419 -0.51450645 3.8861608 -3.3921481 -2167.6331 0 918300 -2167.6332 -2167.6332 0.41444086 0.13169221 1.2492365 -0.13760612 -2167.6332 0 918400 -2167.6332 -2167.6332 -3.325531 -2.8665257 0.44747377 -7.557541 -2167.6332 0 918500 -2167.6332 -2167.6332 -1.2047426 0.5752504 -1.0772356 -3.1122424 -2167.6332 0 918600 -2167.6332 -2167.6332 -0.079531151 -0.31638724 -0.15914614 0.23693993 -2167.6332 0 918700 -2167.6332 -2167.6332 0.010525949 0.023825916 0.02053577 -0.012783839 -2167.6332 0 918800 -2167.6332 -2167.6332 0.0074976076 -0.018072633 0.0039138001 0.036651655 -2167.6332 0 918900 -2167.6332 -2167.6332 0.014620517 0.020926345 0.013952299 0.0089829057 -2167.6332 0 919000 -2167.6332 -2167.6332 0.00036207455 0.0054847036 -0.0087541603 0.0043556804 -2167.6332 0 919100 -2167.6332 -2167.6332 7.8370777e-06 -5.6434583e-06 -1.5295044e-05 4.4449736e-05 -2167.6332 0 919177 -2167.6332 -2167.6332 -8.7485065e-07 -4.9344628e-07 -9.0557298e-07 -1.2255327e-06 -2167.6332 0 Loop time of 5.93594 on 1 procs for 1274 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.43040672 -2167.63316387 -2167.63316387 Force two-norm initial, final = 26.7047 6.22938e-09 Force max component initial, final = 25.8865 4.59155e-09 Final line search alpha, max atom move = 1 4.59155e-09 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8654 | 3.8654 | 3.8654 | 0.0 | 65.12 Neigh | 1.3378 | 1.3378 | 1.3378 | 0.0 | 22.54 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.49 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.01726 | 0.01726 | 0.01726 | 0.0 | 0.29 Other | | 0.5673 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 508 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919177 -2165.6314 -2165.6314 2658.3947 569.73403 -318.64649 7724.0967 -2165.6314 0 919200 -2165.8457 -2165.8457 44.866908 73.785972 -68.897398 129.71215 -2165.8457 0 919300 -2165.8743 -2165.8743 22.639428 173.13182 -175.76537 70.551841 -2165.8743 0 919400 -2165.8748 -2165.8748 6.1462086 27.266741 26.272589 -35.100705 -2165.8748 0 919500 -2165.8749 -2165.8749 -2.7583856 1.9688645 -1.6374433 -8.6065779 -2165.8749 0 919600 -2165.8749 -2165.8749 0.28176466 1.2845743 -0.4997471 0.060466755 -2165.8749 0 919700 -2165.8749 -2165.8749 -0.009097689 -0.89107566 0.57696795 0.28681465 -2165.8749 0 919800 -2165.8749 -2165.8749 0.098560586 -0.1356248 0.28697629 0.14433026 -2165.8749 0 919900 -2165.8749 -2165.8749 -0.014003737 -0.35048054 0.19598077 0.11248856 -2165.8749 0 920000 -2165.8749 -2165.8749 -0.00779684 -0.040987316 0.013071207 0.0045255893 -2165.8749 0 920052 -2165.8749 -2165.8749 -0.00046182941 -0.0082606961 0.016482503 -0.0096072949 -2165.8749 0 Loop time of 3.6957 on 1 procs for 875 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 = -2165.63138517 -2165.87488213 -2165.87488213 Force two-norm initial, final = 29.6168 9.81953e-05 Force max component initial, final = 28.9573 6.18275e-05 Final line search alpha, max atom move = 1 6.18275e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2456 | 2.2456 | 2.2456 | 0.0 | 60.76 Neigh | 0.8655 | 0.8655 | 0.8655 | 0.0 | 23.42 Comm | 0.19314 | 0.19314 | 0.19314 | 0.0 | 5.23 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.03 Other | | 0.3901 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 394 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920052 -2163.9037 -2163.9037 2638.8871 226.53082 -159.30508 7849.4357 -2163.9037 0 920100 -2164.1367 -2164.1367 -82.427066 -121.86696 152.8822 -278.29644 -2164.1367 0 920200 -2164.1481 -2164.1481 -21.234576 -30.508192 110.26959 -143.46513 -2164.1481 0 920300 -2164.1486 -2164.1486 0.30967939 13.230847 -8.9953309 -3.3064777 -2164.1486 0 920400 -2164.1487 -2164.1487 5.8593212 4.9588359 11.048258 1.5708701 -2164.1487 0 920500 -2164.1487 -2164.1487 -0.056210592 0.051839106 0.3310889 -0.55155978 -2164.1487 0 920600 -2164.1487 -2164.1487 -1.4840495 2.9795681 -1.3378192 -6.0938973 -2164.1487 0 920700 -2164.1487 -2164.1487 -0.61203846 -0.98764796 0.024296347 -0.87276377 -2164.1487 0 920800 -2164.1487 -2164.1487 -0.0080962092 0.016345774 0.0032015157 -0.043835917 -2164.1487 0 920900 -2164.1487 -2164.1487 0.0049999991 -0.02283071 0.017886958 0.019943749 -2164.1487 0 921000 -2164.1487 -2164.1487 0.0005692391 0.00019659677 0.00090726843 0.00060385211 -2164.1487 0 921085 -2164.1487 -2164.1487 0.00014069186 0.0003888182 0.00060609402 -0.00057283664 -2164.1487 0 Loop time of 4.59066 on 1 procs for 1033 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.9036507 -2164.14868905 -2164.14868905 Force two-norm initial, final = 30.0115 3.4607e-06 Force max component initial, final = 29.4446 2.27485e-06 Final line search alpha, max atom move = 1 2.27485e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7342 | 2.7342 | 2.7342 | 0.0 | 59.56 Neigh | 1.1611 | 1.1611 | 1.1611 | 0.0 | 25.29 Comm | 0.19028 | 0.19028 | 0.19028 | 0.0 | 4.14 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0090027 | 0.0090027 | 0.0090027 | 0.0 | 0.20 Other | | 0.4958 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 474 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921085 -2162.3299 -2162.3299 2471.5659 2.2558077 -59.634719 7472.0765 -2162.3299 0 921100 -2162.509 -2162.509 -1556.8296 -2897.0942 -1540.8569 -232.53757 -2162.509 0 921200 -2162.5469 -2162.5469 12.047194 48.421324 -21.252107 8.9723659 -2162.5469 0 921300 -2162.5489 -2162.5489 -6.1850405 -8.7672468 -2.6484237 -7.1394511 -2162.5489 0 921400 -2162.5489 -2162.5489 -0.14777457 1.3450513 -0.82590453 -0.96247051 -2162.5489 0 921500 -2162.5489 -2162.5489 -17.280839 -28.663714 -7.5849659 -15.593838 -2162.5489 0 921600 -2162.5489 -2162.5489 0.48683655 1.5977032 -0.068439686 -0.068753866 -2162.5489 0 921700 -2162.5489 -2162.5489 0.3277778 0.82965478 -0.2777085 0.43138713 -2162.5489 0 921800 -2162.549 -2162.549 -0.087825116 -0.018224107 -0.17811368 -0.067137561 -2162.549 0 921900 -2162.549 -2162.549 -0.18857205 -0.4829717 -0.018849967 -0.063894484 -2162.549 0 922000 -2162.549 -2162.549 -0.078812222 -0.094370747 -0.079064733 -0.063001185 -2162.549 0 922100 -2162.549 -2162.549 -0.0043721001 0.052410765 0.01609054 -0.081617605 -2162.549 0 922200 -2162.549 -2162.549 -0.0041865726 0.04141588 -0.037941019 -0.016034579 -2162.549 0 922300 -2162.549 -2162.549 2.902015e-06 -9.3176916e-05 -8.7502727e-06 0.00011063323 -2162.549 0 922400 -2162.549 -2162.549 -2.7367744e-07 5.1874982e-07 9.7380892e-06 -1.1077871e-05 -2162.549 0 922430 -2162.549 -2162.549 3.6975658e-07 6.4238227e-07 -9.8484711e-08 5.6537217e-07 -2162.549 0 Loop time of 4.62784 on 1 procs for 1345 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 = -2162.32991306 -2162.54895141 -2162.54895141 Force two-norm initial, final = 28.5539 3.24163e-09 Force max component initial, final = 28.0464 2.41288e-09 Final line search alpha, max atom move = 1 2.41288e-09 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2484 | 3.2484 | 3.2484 | 0.0 | 70.19 Neigh | 0.84575 | 0.84575 | 0.84575 | 0.0 | 18.28 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 4.04 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.03 Other | | 0.3451 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 438 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922430 -2160.9382 -2160.9382 2222.4317 -154.92977 -9.1534586 6831.3783 -2160.9382 0 922500 -2161.1143 -2161.1143 -23.372983 -24.354163 -32.880055 -12.884731 -2161.1143 0 922600 -2161.1198 -2161.1198 1.2998176 32.265909 -26.998478 -1.3679785 -2161.1198 0 922700 -2161.12 -2161.12 12.762995 -6.7942293 -3.6747918 48.758005 -2161.12 0 922800 -2161.1201 -2161.1201 -0.26353834 4.0670715 -2.5604103 -2.2972762 -2161.1201 0 922900 -2161.1201 -2161.1201 -1.5142231 -4.3243399 -1.3142494 1.0959199 -2161.1201 0 923000 -2161.1201 -2161.1201 -0.73773767 -0.54658176 -1.173535 -0.49309623 -2161.1201 0 923100 -2161.1201 -2161.1201 0.0017431754 -0.053295034 0.069166334 -0.010641773 -2161.1201 0 923200 -2161.1201 -2161.1201 0.031130886 0.071799228 0.11940193 -0.097808495 -2161.1201 0 923300 -2161.1201 -2161.1201 -0.00062759237 0.00030264181 -0.0019726507 -0.00021276827 -2161.1201 0 923400 -2161.1201 -2161.1201 1.2831147e-06 4.1333875e-06 -2.958227e-06 2.6741835e-06 -2161.1201 0 923490 -2161.1201 -2161.1201 -9.9005591e-07 -1.0438001e-05 1.0040638e-05 -2.5728044e-06 -2161.1201 0 Loop time of 3.9818 on 1 procs for 1060 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.93820757 -2161.12008823 -2161.12008823 Force two-norm initial, final = 26.1106 5.53998e-08 Force max component initial, final = 25.6569 3.92281e-08 Final line search alpha, max atom move = 1 3.92281e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.619 | 2.619 | 2.619 | 0.0 | 65.77 Neigh | 0.84692 | 0.84692 | 0.84692 | 0.0 | 21.27 Comm | 0.16952 | 0.16952 | 0.16952 | 0.0 | 4.26 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.03 Other | | 0.3448 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 442 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923490 -2160.9557 -2160.9557 239.64061 72.419373 -79.593591 726.09604 -2160.9557 0 923500 -2160.9573 -2160.9573 64.820568 -75.091642 -45.839132 315.39248 -2160.9573 0 923600 -2160.958 -2160.958 -3.202015 -3.4811305 -2.5190187 -3.6058958 -2160.958 0 923700 -2160.958 -2160.958 1.1048473 1.3425321 1.6143316 0.35767823 -2160.958 0 923800 -2160.958 -2160.958 0.55556907 -0.34309512 1.330034 0.67976836 -2160.958 0 923900 -2160.958 -2160.958 -0.0045288951 -0.006923166 -0.0080400533 0.0013765341 -2160.958 0 924000 -2160.958 -2160.958 9.8832514e-05 0.0020705841 -0.00040749439 -0.0013665921 -2160.958 0 924100 -2160.958 -2160.958 2.3680672e-05 1.9355979e-05 2.0846733e-05 3.0839303e-05 -2160.958 0 924200 -2160.958 -2160.958 -2.3662133e-05 -2.0803163e-05 -2.3251846e-05 -2.6931392e-05 -2160.958 0 924300 -2160.958 -2160.958 9.1759191e-09 1.4121946e-08 2.7241503e-08 -1.3835692e-08 -2160.958 0 924400 -2160.958 -2160.958 2.1114887e-08 1.722433e-09 5.237437e-08 9.2478568e-09 -2160.958 0 924403 -2160.958 -2160.958 -2.3844943e-08 -4.2905516e-08 -3.2638598e-08 4.0092842e-09 -2160.958 0 Loop time of 2.6687 on 1 procs for 913 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 = -2160.95567721 -2160.9579776 -2160.9579776 Force two-norm initial, final = 2.80363 2.1618e-10 Force max component initial, final = 2.72857 1.61243e-10 Final line search alpha, max atom move = 1 1.61243e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0849 | 2.0849 | 2.0849 | 0.0 | 78.13 Neigh | 0.19497 | 0.19497 | 0.19497 | 0.0 | 7.31 Comm | 0.096748 | 0.096748 | 0.096748 | 0.0 | 3.63 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2908 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 172 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924403 -2159.578 -2159.578 1948.5045 -219.51971 3.5616228 6061.4715 -2159.578 0 924500 -2159.72 -2159.72 -62.07668 -183.84338 -30.636419 28.249761 -2159.72 0 924600 -2159.7205 -2159.7205 3.8719087 -1.4902173 8.2746563 4.831287 -2159.7205 0 924700 -2159.7206 -2159.7206 0.78445004 0.55182649 1.089418 0.71210566 -2159.7206 0 924800 -2159.7206 -2159.7206 -2.6690909 1.7088712 -5.3937654 -4.3223786 -2159.7206 0 924900 -2159.7206 -2159.7206 0.034861546 -0.00026239789 0.016057411 0.088789624 -2159.7206 0 925000 -2159.7206 -2159.7206 0.0064531759 -0.014135173 0.016895694 0.016599008 -2159.7206 0 925053 -2159.7206 -2159.7206 -0.0034918233 0.0062378106 -0.01348774 -0.0032255406 -2159.7206 0 Loop time of 2.60234 on 1 procs for 650 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.57802394 -2159.72057444 -2159.72057444 Force two-norm initial, final = 23.1767 8.74926e-05 Force max component initial, final = 22.7798 5.07119e-05 Final line search alpha, max atom move = 1 5.07119e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 64.15 Neigh | 0.68731 | 0.68731 | 0.68731 | 0.0 | 26.41 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 4.62 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.03 Other | | 0.1245 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 306 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925053 -2158.5701 -2158.5701 1629.2297 -286.04004 9.5864607 5164.1428 -2158.5701 0 925100 -2158.6696 -2158.6696 -68.880829 -100.99043 -130.27395 24.621894 -2158.6696 0 925200 -2158.6743 -2158.6743 -48.900724 -102.73457 45.472119 -89.439719 -2158.6743 0 925300 -2158.6748 -2158.6748 -30.063593 -48.636502 -54.573179 13.018901 -2158.6748 0 925400 -2158.6748 -2158.6748 2.8141984 4.9847487 0.58955002 2.8682966 -2158.6748 0 925500 -2158.6748 -2158.6748 0.090058576 -1.7170998 0.99380882 0.99346672 -2158.6748 0 925600 -2158.6748 -2158.6748 -0.34178808 -0.56209703 0.081943126 -0.54521035 -2158.6748 0 925700 -2158.6748 -2158.6748 0.039549103 0.35705164 -0.02997803 -0.2084263 -2158.6748 0 925800 -2158.6748 -2158.6748 -0.025337859 -0.16260241 0.018480195 0.068108638 -2158.6748 0 925811 -2158.6748 -2158.6748 -0.078762751 0.23803803 -0.18213034 -0.29219594 -2158.6748 0 Loop time of 2.64601 on 1 procs for 758 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.5700895 -2158.67479172 -2158.67479172 Force two-norm initial, final = 19.7663 0.00165734 Force max component initial, final = 19.4175 0.00109867 Final line search alpha, max atom move = 1 0.00109867 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6556 | 1.6556 | 1.6556 | 0.0 | 62.57 Neigh | 0.64502 | 0.64502 | 0.64502 | 0.0 | 24.38 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 3.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.03 Other | | 0.2414 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 326 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925811 -2157.7397 -2157.7397 1334.0261 -302.6351 22.281945 4282.4313 -2157.7397 0 925900 -2157.8105 -2157.8105 45.163899 210.92136 -204.63181 129.20215 -2157.8105 0 926000 -2157.8124 -2157.8124 -8.7032565 -13.872843 -6.9913989 -5.245528 -2157.8124 0 926100 -2157.8125 -2157.8125 -0.5129198 -0.87017322 -0.23052068 -0.43806549 -2157.8125 0 926200 -2157.8126 -2157.8126 0.28879144 0.30275405 0.34658595 0.21703433 -2157.8126 0 926300 -2157.8126 -2157.8126 -0.4175153 -0.48669069 -0.9430442 0.17718899 -2157.8126 0 926400 -2157.8126 -2157.8126 -0.079562675 -0.13526105 -0.016428967 -0.086998006 -2157.8126 0 926500 -2157.8126 -2157.8126 -0.040581587 0.013949916 -0.061426114 -0.074268562 -2157.8126 0 926600 -2157.8126 -2157.8126 0.013164751 -0.039766592 0.035859331 0.043401515 -2157.8126 0 926700 -2157.8126 -2157.8126 0.061708967 0.046353066 0.085584193 0.053189643 -2157.8126 0 926800 -2157.8126 -2157.8126 -0.068545824 -0.12722414 -0.062164988 -0.016248346 -2157.8126 0 926900 -2157.8126 -2157.8126 -0.0029251523 -0.0021276179 -0.0049188031 -0.001729036 -2157.8126 0 926991 -2157.8126 -2157.8126 3.5579784e-05 -0.00036044024 0.00030850917 0.00015867042 -2157.8126 0 Loop time of 4.66683 on 1 procs for 1180 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 = -2157.73969693 -2157.81255159 -2157.81255159 Force two-norm initial, final = 16.409 2.50718e-06 Force max component initial, final = 16.1094 1.35646e-06 Final line search alpha, max atom move = 1 1.35646e-06 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3219 | 3.3219 | 3.3219 | 0.0 | 71.18 Neigh | 0.73837 | 0.73837 | 0.73837 | 0.0 | 15.82 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 3.65 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.03 Other | | 0.4344 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 336 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926991 -2157.0775 -2157.0775 1062.3924 -270.04774 28.922874 3428.3021 -2157.0775 0 927000 -2157.1094 -2157.1094 159.70252 303.79675 336.27749 -160.96668 -2157.1094 0 927100 -2157.1241 -2157.1241 24.789898 22.573646 41.741589 10.05446 -2157.1241 0 927200 -2157.1248 -2157.1248 -14.787657 -6.2934373 -25.103147 -12.966386 -2157.1248 0 927300 -2157.1248 -2157.1248 -1.9611707 -3.943643 -1.2030073 -0.73686193 -2157.1248 0 927400 -2157.1248 -2157.1248 -0.31827228 -1.485426 0.62199704 -0.091387891 -2157.1248 0 927491 -2157.1248 -2157.1248 0.21067072 0.13812157 0.28644814 0.20744244 -2157.1248 0 Loop time of 2.28228 on 1 procs for 500 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.07748494 -2157.12478229 -2157.12478229 Force two-norm initial, final = 13.1455 0.00148255 Force max component initial, final = 12.9013 0.00107825 Final line search alpha, max atom move = 1 0.00107825 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3928 | 1.3928 | 1.3928 | 0.0 | 61.03 Neigh | 0.62405 | 0.62405 | 0.62405 | 0.0 | 27.34 Comm | 0.099728 | 0.099728 | 0.099728 | 0.0 | 4.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Other | | 0.165 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 321 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927491 -2156.5746 -2156.5746 796.51918 -215.59413 3.2867811 2601.8649 -2156.5746 0 927500 -2156.5932 -2156.5932 123.89493 233.41059 252.24605 -113.97186 -2156.5932 0 927600 -2156.6021 -2156.6021 4.3737325 -5.0179622 10.777042 7.3621178 -2156.6021 0 927700 -2156.6023 -2156.6023 -1.4592591 -8.7568004 2.3313807 2.0476423 -2156.6023 0 927800 -2156.6023 -2156.6023 -5.3756392 -2.2717482 -5.4713268 -8.3838424 -2156.6023 0 927900 -2156.6023 -2156.6023 -0.13310799 -0.40620052 0.64029954 -0.633423 -2156.6023 0 928000 -2156.6023 -2156.6023 -0.19630362 -0.13869914 -0.097593492 -0.35261823 -2156.6023 0 928100 -2156.6023 -2156.6023 0.22649784 0.61109206 0.12789954 -0.059498067 -2156.6023 0 928184 -2156.6023 -2156.6023 -0.086205728 -0.22157224 -0.023165513 -0.013879429 -2156.6023 0 Loop time of 2.83546 on 1 procs for 693 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 = -2156.57461611 -2156.60230404 -2156.60230404 Force two-norm initial, final = 9.98032 0.000949105 Force max component initial, final = 9.79433 0.000834294 Final line search alpha, max atom move = 1 0.000834294 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7395 | 1.7395 | 1.7395 | 0.0 | 61.35 Neigh | 0.70882 | 0.70882 | 0.70882 | 0.0 | 25.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 4.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.03 Other | | 0.2592 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 356 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928184 -2156.224 -2156.224 539.17146 -177.90132 8.6040208 1786.8117 -2156.224 0 928200 -2156.2358 -2156.2358 -319.85377 -344.08136 -398.31531 -217.16463 -2156.2358 0 928300 -2156.2372 -2156.2372 -82.35398 -120.9468 -53.643363 -72.471782 -2156.2372 0 928400 -2156.2375 -2156.2375 -1.627492 -9.5846773 6.2344047 -1.5322035 -2156.2375 0 928500 -2156.2375 -2156.2375 0.057756652 2.2825422 0.1468344 -2.2561066 -2156.2375 0 928595 -2156.2375 -2156.2375 -0.11532765 -0.2167187 -0.41264113 0.28337689 -2156.2375 0 Loop time of 2.61126 on 1 procs for 411 steps with 116 atoms 35.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.22402164 -2156.237469 -2156.237469 Force two-norm initial, final = 6.86687 0.00214157 Force max component initial, final = 6.72782 0.00155394 Final line search alpha, max atom move = 1 0.00155394 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 53.36 Neigh | 0.92791 | 0.92791 | 0.92791 | 0.0 | 35.53 Comm | 0.076843 | 0.076843 | 0.076843 | 0.0 | 2.94 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.042906 | 0.042906 | 0.042906 | 0.0 | 1.64 Other | | 0.1702 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 292 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928595 -2156.0208 -2156.0208 303.06955 -104.71575 -9.1089678 1023.0334 -2156.0208 0 928600 -2156.0229 -2156.0229 -1429.3386 -1691.8181 -1711.1619 -885.03587 -2156.0229 0 928700 -2156.0253 -2156.0253 -36.316207 -121.97151 -113.10855 126.13144 -2156.0253 0 928800 -2156.0253 -2156.0253 -0.46265149 -0.49473432 -0.25895692 -0.63426322 -2156.0253 0 928900 -2156.0253 -2156.0253 -3.6183839 -1.5847897 -3.792514 -5.477848 -2156.0253 0 929000 -2156.0253 -2156.0253 -0.0055882971 -0.28787658 0.093696979 0.17741471 -2156.0253 0 929100 -2156.0253 -2156.0253 0.081572803 -0.16162914 0.18024104 0.22610651 -2156.0253 0 929200 -2156.0253 -2156.0253 0.072156736 -0.14294414 0.044468493 0.31494585 -2156.0253 0 929300 -2156.0253 -2156.0253 0.090993699 0.070039544 0.061313977 0.14162758 -2156.0253 0 929337 -2156.0253 -2156.0253 -0.042698762 -0.025625606 -0.070088768 -0.032381914 -2156.0253 0 Loop time of 3.8763 on 1 procs for 742 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.02076302 -2156.0253013 -2156.0253013 Force two-norm initial, final = 3.93407 0.000363451 Force max component initial, final = 3.85264 0.00026397 Final line search alpha, max atom move = 1 0.00026397 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6315 | 2.6315 | 2.6315 | 0.0 | 67.89 Neigh | 0.75447 | 0.75447 | 0.75447 | 0.0 | 19.46 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 3.47 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.3548 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 221 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929337 -2155.962 -2155.962 113.66008 12.528385 4.1715813 324.28026 -2155.962 0 929400 -2155.9624 -2155.9624 8.0504957 8.6206947 10.065498 5.4652939 -2155.9624 0 929500 -2155.9624 -2155.9624 0.94679746 0.54884877 0.020732364 2.2708112 -2155.9624 0 929600 -2155.9624 -2155.9624 0.069171835 0.097427224 -0.052597165 0.16268545 -2155.9624 0 929700 -2155.9624 -2155.9624 -0.90763003 -1.5112894 -1.2200295 0.0084288625 -2155.9624 0 929800 -2155.9624 -2155.9624 -0.064697689 -0.047736863 -0.089362019 -0.056994186 -2155.9624 0 929900 -2155.9624 -2155.9624 -0.001028429 -0.00067760923 -0.00077395075 -0.0016337271 -2155.9624 0 930000 -2155.9624 -2155.9624 -0.00018134485 -0.000343407 -0.00016953731 -3.1090224e-05 -2155.9624 0 930100 -2155.9624 -2155.9624 7.7137216e-08 -9.7801259e-06 -5.3844448e-06 1.5395982e-05 -2155.9624 0 930200 -2155.9624 -2155.9624 8.130167e-08 8.9933449e-07 -2.8563899e-07 -3.6979049e-07 -2155.9624 0 930219 -2155.9624 -2155.9624 2.3947846e-08 2.9613425e-08 -1.4964713e-08 5.7194824e-08 -2155.9624 0 Loop time of 3.98886 on 1 procs for 882 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.96198671 -2155.96242026 -2155.96242026 Force two-norm initial, final = 1.23984 3.55433e-10 Force max component initial, final = 1.22132 2.15412e-10 Final line search alpha, max atom move = 1 2.15412e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0856 | 3.0856 | 3.0856 | 0.0 | 77.36 Neigh | 0.47735 | 0.47735 | 0.47735 | 0.0 | 11.97 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 3.06 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.03 Other | | 0.3024 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 162 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930219 -2156.0456 -2156.0456 -119.5803 39.539199 -0.073145276 -398.20696 -2156.0456 0 930300 -2156.0463 -2156.0463 -3.2116435 3.0248726 -4.899766 -7.7600371 -2156.0463 0 930400 -2156.0463 -2156.0463 -0.13009617 5.5045528 -1.9807525 -3.9140888 -2156.0463 0 930500 -2156.0463 -2156.0463 0.20515926 -0.25291463 -0.062723377 0.93111577 -2156.0463 0 930600 -2156.0463 -2156.0463 -0.43575962 -0.19076924 0.66711207 -1.7836217 -2156.0463 0 930700 -2156.0463 -2156.0463 0.30129739 0.23693254 0.30133211 0.36562753 -2156.0463 0 930800 -2156.0463 -2156.0463 -0.057446029 -0.19712845 -0.071902085 0.096692448 -2156.0463 0 930900 -2156.0463 -2156.0463 -0.045555896 0.1281954 -0.12743237 -0.13743072 -2156.0463 0 931000 -2156.0463 -2156.0463 0.033146955 0.025658142 0.019413384 0.054369339 -2156.0463 0 931100 -2156.0463 -2156.0463 0.015487237 0.0067750865 0.026903251 0.012783374 -2156.0463 0 931200 -2156.0463 -2156.0463 0.023521168 -0.015107416 0.025371158 0.060299761 -2156.0463 0 931300 -2156.0463 -2156.0463 -0.071544307 -0.22495209 -0.012446575 0.022765739 -2156.0463 0 931342 -2156.0463 -2156.0463 -0.00061836931 -0.00060306913 -0.0012757575 2.3718709e-05 -2156.0463 0 Loop time of 5.50786 on 1 procs for 1123 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.0456171 -2156.0463315 -2156.0463315 Force two-norm initial, final = 1.53063 2.47538e-05 Force max component initial, final = 1.4998 4.92552e-06 Final line search alpha, max atom move = 1 4.92552e-06 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8263 | 3.8263 | 3.8263 | 0.0 | 69.47 Neigh | 0.8781 | 0.8781 | 0.8781 | 0.0 | 15.94 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 5.40 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.03 Other | | 0.5042 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 312 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931342 -2156.2735 -2156.2735 -325.35937 106.47939 1.1747801 -1083.7323 -2156.2735 0 931400 -2156.2785 -2156.2785 -8.8099957 -5.8418 -8.206265 -12.381922 -2156.2785 0 931500 -2156.2788 -2156.2788 -1.9858586 -3.5644309 1.1788797 -3.5720248 -2156.2788 0 931600 -2156.2788 -2156.2788 -0.96554392 -3.178667 2.250983 -1.9689477 -2156.2788 0 931700 -2156.2788 -2156.2788 -0.076964083 0.78996444 -0.94899205 -0.071864647 -2156.2788 0 931800 -2156.2788 -2156.2788 -0.052520128 -0.25531057 -0.29575892 0.3935091 -2156.2788 0 931900 -2156.2788 -2156.2788 -0.07354535 -0.34153046 0.051626706 0.069267701 -2156.2788 0 932000 -2156.2788 -2156.2788 -0.26776849 0.049414018 -0.51977645 -0.33294304 -2156.2788 0 932100 -2156.2788 -2156.2788 0.11818657 0.0554322 0.16097222 0.1381553 -2156.2788 0 932200 -2156.2788 -2156.2788 0.00086639597 -0.016141449 0.010802935 0.0079377019 -2156.2788 0 932300 -2156.2788 -2156.2788 4.3652848e-05 0.00014859937 -0.00044567938 0.00042803855 -2156.2788 0 932400 -2156.2788 -2156.2788 4.4190925e-07 3.4296666e-06 4.3100116e-07 -2.53494e-06 -2156.2788 0 932498 -2156.2788 -2156.2788 -1.9626582e-08 -5.070342e-08 -1.2321637e-08 4.1453106e-09 -2156.2788 0 Loop time of 4.6619 on 1 procs for 1156 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 = -2156.27347076 -2156.27881503 -2156.27881503 Force two-norm initial, final = 4.16512 2.9124e-10 Force max component initial, final = 4.08159 1.90939e-10 Final line search alpha, max atom move = 1 1.90939e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4678 | 3.4678 | 3.4678 | 0.0 | 74.39 Neigh | 0.64505 | 0.64505 | 0.64505 | 0.0 | 13.84 Comm | 0.19282 | 0.19282 | 0.19282 | 0.0 | 4.14 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.3546 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 244 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932498 -2156.6496 -2156.6496 -566.40001 128.15912 -35.116973 -1792.2422 -2156.6496 0 932500 -2156.6504 -2156.6504 -159.60609 -199.09504 -204.39243 -75.33079 -2156.6504 0 932600 -2156.6639 -2156.6639 -77.107514 -43.063304 -114.26752 -73.991722 -2156.6639 0 932700 -2156.6642 -2156.6642 -1.3635771 -50.039744 -41.333204 87.282217 -2156.6642 0 932800 -2156.6642 -2156.6642 0.049793291 1.1175335 0.66161132 -1.629765 -2156.6642 0 932900 -2156.6642 -2156.6642 -0.76658741 -1.6056401 -1.155672 0.46154978 -2156.6642 0 933000 -2156.6642 -2156.6642 -0.065321932 0.86924448 0.37231728 -1.4375276 -2156.6642 0 933100 -2156.6642 -2156.6642 -0.40955952 0.078292614 -0.90821505 -0.39875611 -2156.6642 0 933200 -2156.6642 -2156.6642 -0.17582918 -0.48631021 0.065991487 -0.10716883 -2156.6642 0 933300 -2156.6642 -2156.6642 -0.049935086 0.068213784 0.043228019 -0.26124706 -2156.6642 0 933400 -2156.6642 -2156.6642 -0.0015599903 -0.0034537084 0.0021290382 -0.0033553007 -2156.6642 0 933500 -2156.6642 -2156.6642 -0.0018519567 -0.0061979341 -0.0033103477 0.0039524116 -2156.6642 0 933600 -2156.6642 -2156.6642 -2.3385345e-05 -2.8442462e-05 -1.6439527e-05 -2.5274046e-05 -2156.6642 0 933700 -2156.6642 -2156.6642 1.5468904e-07 -9.8807315e-08 1.3883667e-06 -8.2549222e-07 -2156.6642 0 933713 -2156.6642 -2156.6642 -1.0607982e-08 -3.1995532e-08 1.7633174e-08 -1.7461587e-08 -2156.6642 0 Loop time of 4.98802 on 1 procs for 1215 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.64962709 -2156.66424153 -2156.66424153 Force two-norm initial, final = 6.87097 3.08804e-10 Force max component initial, final = 6.74928 1.20466e-10 Final line search alpha, max atom move = 1 1.20466e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4477 | 3.4477 | 3.4477 | 0.0 | 69.12 Neigh | 0.89522 | 0.89522 | 0.89522 | 0.0 | 17.95 Comm | 0.20452 | 0.20452 | 0.20452 | 0.0 | 4.10 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.03 Other | | 0.4389 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 354 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933713 -2157.1798 -2157.1798 -746.51668 206.48492 -6.0581008 -2439.9769 -2157.1798 0 933800 -2157.2073 -2157.2073 -33.857831 -116.00475 -18.476183 32.907439 -2157.2073 0 933900 -2157.2078 -2157.2078 -85.971931 -115.40539 -104.22597 -38.28443 -2157.2078 0 934000 -2157.2078 -2157.2078 -3.4861943 0.84602009 -11.203587 -0.10101622 -2157.2078 0 934100 -2157.2078 -2157.2078 0.058184439 -0.043121666 0.11355659 0.10411839 -2157.2078 0 934200 -2157.2078 -2157.2078 -0.001878358 -0.00040254529 -0.0019985712 -0.0032339577 -2157.2078 0 934300 -2157.2078 -2157.2078 9.575434e-07 6.2164338e-06 -3.8992651e-06 5.5546155e-07 -2157.2078 0 934341 -2157.2078 -2157.2078 5.2299825e-07 4.7950531e-07 4.3465959e-07 6.5482986e-07 -2157.2078 0 Loop time of 3.45633 on 1 procs for 628 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.17982738 -2157.20779263 -2157.20779263 Force two-norm initial, final = 9.3638 3.85151e-09 Force max component initial, final = 9.18684 2.46551e-09 Final line search alpha, max atom move = 1 2.46551e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 65.33 Neigh | 0.83319 | 0.83319 | 0.83319 | 0.0 | 24.11 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 4.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.2176 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 298 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934341 -2157.8716 -2157.8716 -969.67227 226.66544 -19.888381 -3115.7939 -2157.8716 0 934400 -2157.9157 -2157.9157 121.13939 305.47752 -75.818535 133.75919 -2157.9157 0 934500 -2157.9181 -2157.9181 -2.3657761 -3.3986935 -2.3633105 -1.3353243 -2157.9181 0 934600 -2157.9181 -2157.9181 9.4898979 -8.8112721 28.537185 8.743781 -2157.9181 0 934700 -2157.9181 -2157.9181 -0.4572136 -1.2148071 0.70156321 -0.85839695 -2157.9181 0 934800 -2157.9181 -2157.9181 -0.00011177433 0.00083590345 0.00093617974 -0.0021074062 -2157.9181 0 934893 -2157.9181 -2157.9181 0.019123671 0.051761393 0.0010080077 0.0046016129 -2157.9181 0 Loop time of 2.76775 on 1 procs for 552 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.87164398 -2157.91809829 -2157.91809829 Force two-norm initial, final = 11.9444 0.000268052 Force max component initial, final = 11.7285 0.000194771 Final line search alpha, max atom move = 1 0.000194771 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 60.21 Neigh | 0.80254 | 0.80254 | 0.80254 | 0.0 | 29.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 4.15 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.02 Other | | 0.1831 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 306 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934893 -2158.7343 -2158.7343 -1189.8237 233.71728 -16.070804 -3787.1175 -2158.7343 0 934900 -2158.7801 -2158.7801 -80.71154 -153.33631 -167.63762 78.839311 -2158.7801 0 935000 -2158.8024 -2158.8024 -259.11062 -63.169084 -249.89901 -464.26376 -2158.8024 0 935100 -2158.8037 -2158.8037 6.8333525 43.478205 12.636522 -35.61467 -2158.8037 0 935200 -2158.8038 -2158.8038 0.5662191 7.2870763 3.7198294 -9.3082484 -2158.8038 0 935300 -2158.8038 -2158.8038 -0.41547555 -0.44628727 -0.6711714 -0.12896798 -2158.8038 0 935400 -2158.8038 -2158.8038 -0.61403972 -0.63932223 -0.47575573 -0.7270412 -2158.8038 0 935500 -2158.8038 -2158.8038 -0.093616851 -0.23585055 0.024609851 -0.069609853 -2158.8038 0 935600 -2158.8038 -2158.8038 -0.20368989 -0.30461965 -0.099682025 -0.20676801 -2158.8038 0 935700 -2158.8038 -2158.8038 0.0060695582 0.009273261 -0.0011485285 0.010083942 -2158.8038 0 935800 -2158.8038 -2158.8038 0.0044826381 0.01951254 -0.006908968 0.00084434226 -2158.8038 0 935899 -2158.8038 -2158.8038 -0.0015664625 -0.0040452261 0.017230407 -0.017884569 -2158.8038 0 Loop time of 5.35515 on 1 procs for 1006 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.73433524 -2158.80384377 -2158.80384377 Force two-norm initial, final = 14.5043 9.66068e-05 Force max component initial, final = 14.2508 6.72991e-05 Final line search alpha, max atom move = 1 6.72991e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5888 | 3.5888 | 3.5888 | 0.0 | 67.02 Neigh | 1.1901 | 1.1901 | 1.1901 | 0.0 | 22.22 Comm | 0.23563 | 0.23563 | 0.23563 | 0.0 | 4.40 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.02 Other | | 0.3391 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 426 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935899 -2159.777 -2159.777 -1406.0187 225.33488 -8.7624189 -4434.6284 -2159.777 0 935900 -2159.7811 -2159.7811 594.67931 982.55507 876.84571 -75.362849 -2159.7811 0 936000 -2159.873 -2159.873 27.835818 63.806105 20.491062 -0.78971461 -2159.873 0 936100 -2159.874 -2159.874 2.7980274 35.280428 2.9226885 -29.809034 -2159.874 0 936200 -2159.8742 -2159.8742 0.32680882 -5.8509474 4.4501236 2.3812502 -2159.8742 0 936300 -2159.8742 -2159.8742 -0.86061821 -1.035089 -1.2789663 -0.26779933 -2159.8742 0 936400 -2159.8742 -2159.8742 0.075919561 0.20097021 0.16882287 -0.1420344 -2159.8742 0 936500 -2159.8742 -2159.8742 0.1888357 -0.0069801579 0.62286573 -0.049378457 -2159.8742 0 936600 -2159.8742 -2159.8742 0.032605232 -0.022294402 0.12776357 -0.007653475 -2159.8742 0 936700 -2159.8742 -2159.8742 0.0026406397 0.010470917 0.00030383904 -0.0028528365 -2159.8742 0 936783 -2159.8742 -2159.8742 0.0038676664 0.032483721 -0.002041171 -0.018839551 -2159.8742 0 Loop time of 5.07544 on 1 procs for 884 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.77699065 -2159.87417387 -2159.87417387 Force two-norm initial, final = 16.9716 0.000141526 Force max component initial, final = 16.6809 0.000122125 Final line search alpha, max atom move = 1 0.000122125 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1207 | 3.1207 | 3.1207 | 0.0 | 61.49 Neigh | 1.1588 | 1.1588 | 1.1588 | 0.0 | 22.83 Comm | 0.2224 | 0.2224 | 0.2224 | 0.0 | 4.38 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.02 Other | | 0.572 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 426 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936783 -2161.0076 -2161.0076 -1614.9266 191.64493 2.8015168 -5039.2263 -2161.0076 0 936800 -2161.1168 -2161.1168 129.62735 509.79854 -168.0209 47.104422 -2161.1168 0 936900 -2161.1361 -2161.1361 -15.751748 -32.855763 -3.3208556 -11.078625 -2161.1361 0 937000 -2161.1363 -2161.1363 -1.0895249 9.1623314 -7.539359 -4.8915469 -2161.1363 0 937100 -2161.1363 -2161.1363 1.6906323 2.7858337 0.2239175 2.0621456 -2161.1363 0 937200 -2161.1363 -2161.1363 -0.5630531 -0.70186719 -0.70787923 -0.27941287 -2161.1363 0 937300 -2161.1363 -2161.1363 0.4032177 0.63487627 0.80770553 -0.2329287 -2161.1363 0 937400 -2161.1363 -2161.1363 -0.022065339 0.13545341 0.41432907 -0.6159785 -2161.1363 0 937412 -2161.1363 -2161.1363 -0.019424618 -0.10019528 0.048513556 -0.0065921314 -2161.1363 0 Loop time of 3.83153 on 1 procs for 629 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.00764705 -2161.13632428 -2161.13632428 Force two-norm initial, final = 19.2735 0.000442893 Force max component initial, final = 18.9464 0.000376491 Final line search alpha, max atom move = 1 0.000376491 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2749 | 2.2749 | 2.2749 | 0.0 | 59.37 Neigh | 1.0441 | 1.0441 | 1.0441 | 0.0 | 27.25 Comm | 0.16635 | 0.16635 | 0.16635 | 0.0 | 4.34 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.02 Other | | 0.3451 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 362 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937412 -2162.4277 -2162.4277 -1854.8388 72.205868 13.383444 -5650.1058 -2162.4277 0 937500 -2162.588 -2162.588 6.7247935 -12.621257 3.3586127 29.437025 -2162.588 0 937600 -2162.591 -2162.591 -12.166688 -0.22321729 -12.585739 -23.691109 -2162.591 0 937700 -2162.591 -2162.591 -1.6451469 -5.7101423 4.1749198 -3.4002181 -2162.591 0 937800 -2162.591 -2162.591 -0.45658987 -0.77322388 -0.75179838 0.15525265 -2162.591 0 937900 -2162.591 -2162.591 0.20597371 0.44538669 -0.12921185 0.30174629 -2162.591 0 938000 -2162.591 -2162.591 -0.035509871 0.10258829 -0.062349914 -0.14676799 -2162.591 0 938082 -2162.591 -2162.591 0.077083412 0.31281921 -0.057762878 -0.023806094 -2162.591 0 Loop time of 4.10211 on 1 procs for 670 steps with 116 atoms 37.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.42767933 -2162.59104774 -2162.59104774 Force two-norm initial, final = 21.5879 0.00126859 Force max component initial, final = 21.2322 0.00117474 Final line search alpha, max atom move = 1 0.00117474 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5606 | 2.5606 | 2.5606 | 0.0 | 62.42 Neigh | 1.1031 | 1.1031 | 1.1031 | 0.0 | 26.89 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 4.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.01064 | 0.01064 | 0.01064 | 0.0 | 0.26 Other | | 0.2551 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 379 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938082 -2164.0268 -2164.0268 -2003.5066 -37.887718 69.054453 -6041.6865 -2164.0268 0 938100 -2164.1911 -2164.1911 -107.14278 55.144283 -173.35685 -203.21577 -2164.1911 0 938200 -2164.2194 -2164.2194 -60.496299 92.736426 -149.26809 -124.95723 -2164.2194 0 938300 -2164.2206 -2164.2206 -4.3999651 9.6984852 -14.969543 -7.928838 -2164.2206 0 938400 -2164.2207 -2164.2207 -2.4113333 -23.187236 5.7091269 10.244109 -2164.2207 0 938500 -2164.2207 -2164.2207 -2.1215738 -0.68304916 -3.8451102 -1.8365621 -2164.2207 0 938600 -2164.2207 -2164.2207 3.1311455 3.4596796 4.2429873 1.6907696 -2164.2207 0 938700 -2164.2207 -2164.2207 -0.4412616 -0.62598653 -0.15076413 -0.54703413 -2164.2207 0 938800 -2164.2207 -2164.2207 0.14252479 -0.075111028 0.23420127 0.26848411 -2164.2207 0 938900 -2164.2207 -2164.2207 0.0014429121 0.048146559 0.071639257 -0.11545708 -2164.2207 0 939000 -2164.2207 -2164.2207 -4.3581995e-05 -0.0018665626 0.0012520933 0.00048372335 -2164.2207 0 939100 -2164.2207 -2164.2207 -0.00014318774 -0.00062074956 0.0022374882 -0.0020463018 -2164.2207 0 939200 -2164.2207 -2164.2207 -9.9403608e-08 1.389838e-06 -4.1921624e-06 2.5041135e-06 -2164.2207 0 939290 -2164.2207 -2164.2207 -8.2398517e-08 5.4241259e-07 -1.3110547e-06 5.2144656e-07 -2164.2207 0 Loop time of 5.65059 on 1 procs for 1208 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.02681922 -2164.22072625 -2164.22072625 Force two-norm initial, final = 23.0888 5.69509e-09 Force max component initial, final = 22.6905 4.92118e-09 Final line search alpha, max atom move = 1 4.92118e-09 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5572 | 3.5572 | 3.5572 | 0.0 | 62.95 Neigh | 1.4099 | 1.4099 | 1.4099 | 0.0 | 24.95 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 2.46 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.02 Other | | 0.5428 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 513 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939290 -2165.7642 -2165.7642 -2133.8794 -243.58404 141.99236 -6300.0464 -2165.7642 0 939300 -2165.9162 -2165.9162 -3975.3231 -2555.3222 -2217.1458 -7153.5013 -2165.9162 0 939400 -2165.9775 -2165.9775 318.24999 474.1535 225.47747 255.119 -2165.9775 0 939500 -2165.9807 -2165.9807 28.260013 9.1145947 35.264461 40.400982 -2165.9807 0 939600 -2165.9808 -2165.9808 4.4349736 3.4841626 5.7331412 4.087617 -2165.9808 0 939700 -2165.9808 -2165.9808 -2.2079079 -2.0411977 -3.1753889 -1.4071372 -2165.9808 0 939800 -2165.9808 -2165.9808 -0.038110081 0.007007319 0.045453179 -0.16679074 -2165.9808 0 939900 -2165.9808 -2165.9808 -0.18277046 0.16278783 -0.47635097 -0.23474825 -2165.9808 0 940000 -2165.9808 -2165.9808 0.054309747 0.0061290132 0.097375316 0.059424912 -2165.9808 0 940100 -2165.9808 -2165.9808 0.08584843 0.11751854 0.082929016 0.057097739 -2165.9808 0 940200 -2165.9808 -2165.9808 -0.0083891171 -0.0018085693 0.00048588597 -0.023844668 -2165.9808 0 940207 -2165.9808 -2165.9808 -0.010752665 -0.036178483 -0.011945767 0.015866255 -2165.9808 0 Loop time of 4.21603 on 1 procs for 917 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.76424066 -2165.98083505 -2165.98083505 Force two-norm initial, final = 24.096 0.000175718 Force max component initial, final = 23.6464 0.000135689 Final line search alpha, max atom move = 1 0.000135689 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6476 | 2.6476 | 2.6476 | 0.0 | 62.80 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 23.90 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 4.73 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.03 Other | | 0.3598 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 446 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940207 -2167.5636 -2167.5636 -2149.06 -485.50194 282.51754 -6244.1957 -2167.5636 0 940300 -2167.7705 -2167.7705 47.394718 -92.045517 -52.262475 286.49215 -2167.7705 0 940400 -2167.7788 -2167.7788 -132.97646 -349.26621 -1.0776684 -48.585513 -2167.7788 0 940500 -2167.7798 -2167.7798 -24.171749 -10.370645 28.420115 -90.564717 -2167.7798 0 940600 -2167.7799 -2167.7799 3.7248253 -1.4727618 2.6544661 9.9927715 -2167.7799 0 940700 -2167.7799 -2167.7799 -0.87669754 -0.84309559 -0.78971434 -0.99728269 -2167.7799 0 940800 -2167.78 -2167.78 -0.41541666 -0.31796351 -0.53407328 -0.39421318 -2167.78 0 940900 -2167.78 -2167.78 -0.093536975 -0.055574886 -0.12521754 -0.099818496 -2167.78 0 941000 -2167.78 -2167.78 -0.17702861 -0.25366156 -0.10457991 -0.17284436 -2167.78 0 941100 -2167.78 -2167.78 -0.1568536 -0.098229224 -0.15774244 -0.21458915 -2167.78 0 941200 -2167.78 -2167.78 0.0049542836 0.018065559 0.016028693 -0.019231401 -2167.78 0 941300 -2167.78 -2167.78 0.019916545 0.098568639 -0.042353382 0.0035343792 -2167.78 0 941400 -2167.78 -2167.78 -5.4982483e-05 -8.2030817e-05 -8.0620046e-05 -2.2965844e-06 -2167.78 0 941434 -2167.78 -2167.78 -2.5399412e-06 -2.7589957e-06 -2.5122187e-06 -2.3486092e-06 -2167.78 0 Loop time of 5.68994 on 1 procs for 1227 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.56363648 -2167.77995415 -2167.77995415 Force two-norm initial, final = 23.9528 1.86778e-08 Force max component initial, final = 23.4219 1.03416e-08 Final line search alpha, max atom move = 1 1.03416e-08 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.553 | 3.553 | 3.553 | 0.0 | 62.44 Neigh | 1.4225 | 1.4225 | 1.4225 | 0.0 | 25.00 Comm | 0.25068 | 0.25068 | 0.25068 | 0.0 | 4.41 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.03 Other | | 0.4619 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 579 Dangerous builds = 413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941434 -2169.2801 -2169.2801 -2026.9772 -802.75932 470.87603 -5749.0482 -2169.2801 0 941500 -2169.458 -2169.458 -36.197831 64.040306 -423.88025 251.24645 -2169.458 0 941600 -2169.4653 -2169.4653 -15.743983 83.78794 -127.45207 -3.5678149 -2169.4653 0 941700 -2169.4658 -2169.4658 1.3441704 3.6049236 -0.40197887 0.82956653 -2169.4658 0 941800 -2169.4658 -2169.4658 -1.0438594 -5.2651439 6.5778386 -4.4442731 -2169.4658 0 941900 -2169.4658 -2169.4658 -1.8717137 -2.071189 -1.7875236 -1.7564285 -2169.4658 0 942000 -2169.4658 -2169.4658 2.0173338 4.9006715 1.8269435 -0.67561358 -2169.4658 0 942100 -2169.4658 -2169.4658 -0.36439511 0.7137295 -0.40351787 -1.403397 -2169.4658 0 942200 -2169.4658 -2169.4658 0.044301236 -0.052168962 0.074131823 0.11094085 -2169.4658 0 942300 -2169.4658 -2169.4658 -5.9087008e-05 -0.00074205621 6.748481e-05 0.00049731038 -2169.4658 0 942313 -2169.4658 -2169.4658 4.2207966e-05 -0.00034310644 0.00067318486 -0.00020345452 -2169.4658 0 Loop time of 3.9953 on 1 procs for 879 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.28009002 -2169.46581734 -2169.46581734 Force two-norm initial, final = 22.2422 5.0443e-06 Force max component initial, final = 21.5516 2.5221e-06 Final line search alpha, max atom move = 1 2.5221e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6478 | 2.6478 | 2.6478 | 0.0 | 66.27 Neigh | 0.84976 | 0.84976 | 0.84976 | 0.0 | 21.27 Comm | 0.17249 | 0.17249 | 0.17249 | 0.0 | 4.32 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.03 Other | | 0.3239 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48310 ave 48310 max 48310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48310 Ave neighs/atom = 416.466 Neighbor list builds = 482 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942313 -2170.7164 -2170.7164 -1666.3699 -1122.0839 754.58616 -4631.612 -2170.7164 0 942400 -2170.8336 -2170.8336 -344.54797 -694.84625 -330.47379 -8.3238613 -2170.8336 0 942500 -2170.8364 -2170.8364 63.549027 113.79646 100.92518 -24.074554 -2170.8364 0 942600 -2170.8372 -2170.8372 -0.88267298 2.2213973 -3.5717668 -1.2976495 -2170.8372 0 942700 -2170.8372 -2170.8372 0.74526414 1.0445976 2.4510196 -1.2598248 -2170.8372 0 942800 -2170.8372 -2170.8372 -0.088053987 0.012876111 0.083711343 -0.36074941 -2170.8372 0 942879 -2170.8372 -2170.8372 0.0050468416 0.047944028 0.15060001 -0.18340351 -2170.8372 0 Loop time of 3.43892 on 1 procs for 566 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.7163834 -2170.83721571 -2170.83721571 Force two-norm initial, final = 18.4116 0.00099284 Force max component initial, final = 17.3532 0.000687233 Final line search alpha, max atom move = 1 0.000687233 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8853 | 1.8853 | 1.8853 | 0.0 | 54.82 Neigh | 1.1899 | 1.1899 | 1.1899 | 0.0 | 34.60 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 4.82 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.02 Other | | 0.197 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 398 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942879 -2171.654 -2171.654 -1139.8076 -1470.6161 1061.9612 -3010.768 -2171.654 0 942900 -2171.6966 -2171.6966 27.205632 -168.95502 392.39984 -141.82792 -2171.6966 0 943000 -2171.7032 -2171.7032 6.536789 3.3187989 7.8436387 8.4479294 -2171.7032 0 943100 -2171.7033 -2171.7033 -3.4499414 -7.3414502 -7.6054364 4.5970625 -2171.7033 0 943200 -2171.7034 -2171.7034 -2.0849456 -2.1980361 -2.7958578 -1.2609427 -2171.7034 0 943300 -2171.7034 -2171.7034 0.123034 -0.33548029 1.7757777 -1.0711954 -2171.7034 0 943400 -2171.7034 -2171.7034 0.60642473 0.3199277 0.97506673 0.52427976 -2171.7034 0 943500 -2171.7034 -2171.7034 0.0024515072 -0.072489607 0.04392453 0.035919599 -2171.7034 0 943600 -2171.7034 -2171.7034 1.4204789e-06 -2.4989414e-06 4.0525426e-07 6.3551238e-06 -2171.7034 0 943700 -2171.7034 -2171.7034 2.6875652e-08 2.1254566e-08 3.9257911e-09 5.5446599e-08 -2171.7034 0 Loop time of 3.74298 on 1 procs for 821 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.65399602 -2171.70336838 -2171.70336838 Force two-norm initial, final = 13.3556 2.78754e-10 Force max component initial, final = 11.2757 2.07669e-10 Final line search alpha, max atom move = 1 2.07669e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4 | 2.4 | 2.4 | 0.0 | 64.12 Neigh | 0.81808 | 0.81808 | 0.81808 | 0.0 | 21.86 Comm | 0.14841 | 0.14841 | 0.14841 | 0.0 | 3.97 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.02 Other | | 0.3753 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 389 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943700 -2171.971 -2171.971 -359.62249 -1529.7649 1385.8685 -934.97107 -2171.971 0 943800 -2171.977 -2171.977 2.2813529 -1.4780015 8.3709082 -0.048847973 -2171.977 0 943900 -2171.977 -2171.977 1.5379717 8.8017511 -0.75134592 -3.43649 -2171.977 0 944000 -2171.977 -2171.977 -0.47092162 -0.68494832 -0.43773226 -0.29008427 -2171.977 0 944100 -2171.977 -2171.977 -0.082498144 -0.02891211 -0.095082956 -0.12349937 -2171.977 0 944200 -2171.977 -2171.977 -0.02785056 0.065462881 -0.020674987 -0.12833957 -2171.977 0 944300 -2171.977 -2171.977 -0.00023184971 -0.011497014 0.014370448 -0.0035689834 -2171.977 0 944400 -2171.977 -2171.977 -0.00091890099 0.00043362691 0.00033082015 -0.00352115 -2171.977 0 944500 -2171.977 -2171.977 2.6827821e-05 -0.00024567992 0.00036529244 -3.9129057e-05 -2171.977 0 944523 -2171.977 -2171.977 -0.00010492285 0.00036686845 0.00018488236 -0.00086651937 -2171.977 0 Loop time of 3.11582 on 1 procs for 823 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.97104949 -2171.97699424 -2171.97699424 Force two-norm initial, final = 8.51483 3.5928e-06 Force max component initial, final = 5.72764 3.24443e-06 Final line search alpha, max atom move = 1 3.24443e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2416 | 2.2416 | 2.2416 | 0.0 | 71.94 Neigh | 0.46881 | 0.46881 | 0.46881 | 0.0 | 15.05 Comm | 0.095004 | 0.095004 | 0.095004 | 0.0 | 3.05 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.03 Other | | 0.3093 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 214 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944523 -2171.72 -2171.72 332.20211 -1504.8974 1581.8867 919.61701 -2171.72 0 944600 -2171.7256 -2171.7256 2.9145493 -3.1150036 8.4446097 3.4140419 -2171.7256 0 944700 -2171.7257 -2171.7257 -4.6130721 -2.1204118 -9.5709872 -2.1478172 -2171.7257 0 944800 -2171.7258 -2171.7258 0.53433466 1.0275014 -1.7207562 2.2962587 -2171.7258 0 944900 -2171.7258 -2171.7258 0.74664342 2.0430465 0.40451013 -0.20762638 -2171.7258 0 945000 -2171.7258 -2171.7258 -0.15332213 -0.33357227 0.099017099 -0.22541122 -2171.7258 0 945100 -2171.7258 -2171.7258 0.35788008 0.3837376 0.58080103 0.1091016 -2171.7258 0 945200 -2171.7258 -2171.7258 -0.0677941 0.019415073 -0.017111046 -0.20568633 -2171.7258 0 945300 -2171.7258 -2171.7258 -0.13870064 -0.057715702 -0.22243879 -0.13594742 -2171.7258 0 945400 -2171.7258 -2171.7258 0.041370131 0.044952574 0.05217023 0.026987589 -2171.7258 0 945500 -2171.7258 -2171.7258 0.0073839094 -0.025692101 -0.0081476549 0.055991484 -2171.7258 0 945600 -2171.7258 -2171.7258 0.03162673 0.047863891 0.0035720947 0.043444206 -2171.7258 0 945700 -2171.7258 -2171.7258 -0.0045788099 -0.0082829185 -0.0045724455 -0.00088106568 -2171.7258 0 945800 -2171.7258 -2171.7258 1.6916388e-06 4.3991948e-06 6.0953079e-06 -5.4195864e-06 -2171.7258 0 945900 -2171.7258 -2171.7258 1.9303514e-07 1.2310099e-06 -3.5451096e-06 2.8932051e-06 -2171.7258 0 945955 -2171.7258 -2171.7258 1.7482124e-08 2.9089789e-08 1.0216235e-08 1.3140348e-08 -2171.7258 0 Loop time of 5.29799 on 1 procs for 1432 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.7200132 -2171.72575354 -2171.72575354 Force two-norm initial, final = 8.89795 1.41448e-10 Force max component initial, final = 5.92232 1.08944e-10 Final line search alpha, max atom move = 1 1.08944e-10 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0251 | 4.0251 | 4.0251 | 0.0 | 75.97 Neigh | 0.61381 | 0.61381 | 0.61381 | 0.0 | 11.59 Comm | 0.20549 | 0.20549 | 0.20549 | 0.0 | 3.88 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.03 Other | | 0.4517 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48402 ave 48402 max 48402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48402 Ave neighs/atom = 417.259 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945955 -2171.1012 -2171.1012 856.55641 -1335.7994 1659.1716 2246.297 -2171.1012 0 946000 -2171.1252 -2171.1252 -58.470408 -67.497744 70.578483 -178.49196 -2171.1252 0 946100 -2171.1266 -2171.1266 6.506865 27.195613 -8.1529574 0.47793908 -2171.1266 0 946200 -2171.1267 -2171.1267 -1.3804605 12.355878 -7.4084596 -9.0887999 -2171.1267 0 946300 -2171.1267 -2171.1267 4.9850912 1.4530614 7.3672626 6.1349495 -2171.1267 0 946400 -2171.1267 -2171.1267 -0.26193161 -0.013956199 -0.2622427 -0.50959592 -2171.1267 0 946500 -2171.1267 -2171.1267 -0.164529 -0.038754175 -0.27533976 -0.17949307 -2171.1267 0 946516 -2171.1267 -2171.1267 -0.038082645 0.030399058 -0.00050089743 -0.1441461 -2171.1267 0 Loop time of 2.87101 on 1 procs for 561 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.10119675 -2171.12674388 -2171.12674388 Force two-norm initial, final = 11.7158 0.000637322 Force max component initial, final = 8.41035 0.000539671 Final line search alpha, max atom move = 1 0.000539671 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 59.60 Neigh | 0.70303 | 0.70303 | 0.70303 | 0.0 | 24.49 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 5.22 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.72 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.02 Other | | 0.2856 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 312 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946516 -2170.3323 -2170.3323 1100.3215 -1110.2501 1516.971 2894.2437 -2170.3323 0 946600 -2170.3713 -2170.3713 -45.70586 -39.248136 -70.568947 -27.300497 -2170.3713 0 946700 -2170.3723 -2170.3723 -3.5299506 -4.524844 -0.28785762 -5.7771502 -2170.3723 0 946800 -2170.3724 -2170.3724 2.0249975 -2.5141744 4.693035 3.8961319 -2170.3724 0 946900 -2170.3724 -2170.3724 -0.39477962 1.4599188 -0.52523856 -2.1190191 -2170.3724 0 947000 -2170.3724 -2170.3724 -0.1897837 -0.12036131 -0.19243008 -0.25655971 -2170.3724 0 947100 -2170.3724 -2170.3724 -3.17184 -4.6833048 -2.7333679 -2.0988475 -2170.3724 0 947200 -2170.3724 -2170.3724 0.052116566 -0.0012356511 0.052998167 0.10458718 -2170.3724 0 947300 -2170.3724 -2170.3724 -0.014372716 -0.02268995 -0.0073715981 -0.013056599 -2170.3724 0 947400 -2170.3724 -2170.3724 -0.00073293075 -0.0049824306 -0.0015625427 0.004346181 -2170.3724 0 947500 -2170.3724 -2170.3724 -5.8421636e-05 -2.4482353e-05 -5.0826771e-05 -9.9955785e-05 -2170.3724 0 947600 -2170.3724 -2170.3724 -1.924545e-06 2.2461967e-05 -7.94526e-06 -2.0290342e-05 -2170.3724 0 947700 -2170.3724 -2170.3724 1.3968823e-07 2.0214725e-07 1.6936908e-07 4.7548345e-08 -2170.3724 0 947736 -2170.3724 -2170.3724 1.1831355e-07 9.9165023e-08 6.6645791e-08 1.8912983e-07 -2170.3724 0 Loop time of 5.47042 on 1 procs for 1220 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.33227077 -2170.3723741 -2170.3723741 Force two-norm initial, final = 13.106 8.47512e-10 Force max component initial, final = 10.8383 7.08209e-10 Final line search alpha, max atom move = 1 7.08209e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5579 | 3.5579 | 3.5579 | 0.0 | 65.04 Neigh | 1.0674 | 1.0674 | 1.0674 | 0.0 | 19.51 Comm | 0.21611 | 0.21611 | 0.21611 | 0.0 | 3.95 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.032715 | 0.032715 | 0.032715 | 0.0 | 0.60 Other | | 0.5959 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 420 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947736 -2169.5687 -2169.5687 1095.4594 -938.47575 1283.1454 2941.7085 -2169.5687 0 947800 -2169.6079 -2169.6079 -29.253888 -160.08065 218.1421 -145.82312 -2169.6079 0 947900 -2169.6092 -2169.6092 7.7520554 5.4223743 23.803168 -5.9693763 -2169.6092 0 948000 -2169.6092 -2169.6092 3.1306729 1.982669 4.5571555 2.8521943 -2169.6092 0 948100 -2169.6092 -2169.6092 -3.167104 -4.4466987 1.1057812 -6.1603945 -2169.6092 0 948200 -2169.6092 -2169.6092 2.367915 -1.3830672 3.2168806 5.2699318 -2169.6092 0 948300 -2169.6092 -2169.6092 -0.47686393 -0.61493212 -0.83572536 0.020065685 -2169.6092 0 948400 -2169.6092 -2169.6092 0.48213595 0.90451402 0.44532243 0.096571413 -2169.6092 0 948500 -2169.6092 -2169.6092 -0.027374597 -0.026511592 -0.02054666 -0.035065541 -2169.6092 0 948600 -2169.6092 -2169.6092 -0.00015730671 0.00064346856 0.00019397726 -0.001309366 -2169.6092 0 948607 -2169.6092 -2169.6092 0.00048889107 0.0013750563 -0.00095718939 0.0010488062 -2169.6092 0 Loop time of 4.16363 on 1 procs for 871 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.56870028 -2169.60920448 -2169.60920448 Force two-norm initial, final = 12.7174 7.49294e-06 Force max component initial, final = 11.0186 5.15244e-06 Final line search alpha, max atom move = 1 5.15244e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6027 | 2.6027 | 2.6027 | 0.0 | 62.51 Neigh | 0.90911 | 0.90911 | 0.90911 | 0.0 | 21.83 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 4.34 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.013324 | 0.013324 | 0.013324 | 0.0 | 0.32 Other | | 0.4574 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 360 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948607 -2168.9009 -2168.9009 981.70275 -711.47854 1051.9827 2604.6041 -2168.9009 0 948700 -2168.9319 -2168.9319 -113.09145 -33.992509 -247.26459 -58.017259 -2168.9319 0 948800 -2168.9328 -2168.9328 6.9654132 15.28291 7.3877119 -1.7743828 -2168.9328 0 948900 -2168.9328 -2168.9328 2.5246488 0.2248314 6.6382726 0.71084248 -2168.9328 0 949000 -2168.9328 -2168.9328 -0.16439414 -0.18060371 -0.29386709 -0.018711634 -2168.9328 0 949100 -2168.9328 -2168.9328 1.0449423 1.7912059 0.39836765 0.94525347 -2168.9328 0 949200 -2168.9328 -2168.9328 -0.071618644 -0.14199796 0.17717469 -0.25003267 -2168.9328 0 949300 -2168.9328 -2168.9328 -0.041445288 -0.24841508 0.0051044916 0.11897472 -2168.9328 0 949381 -2168.9328 -2168.9328 -0.096917762 -0.15130339 -0.12960353 -0.0098463638 -2168.9328 0 Loop time of 3.96821 on 1 procs for 774 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.90093053 -2168.93280208 -2168.93280208 Force two-norm initial, final = 11.0307 0.000850955 Force max component initial, final = 9.75829 0.000567043 Final line search alpha, max atom move = 1 0.000567043 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4052 | 2.4052 | 2.4052 | 0.0 | 60.61 Neigh | 0.85005 | 0.85005 | 0.85005 | 0.0 | 21.42 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 5.46 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.02 Other | | 0.4951 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 362 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949381 -2168.3781 -2168.3781 756.54246 -527.88261 758.84453 2038.6655 -2168.3781 0 949400 -2168.3942 -2168.3942 385.22702 -117.23794 581.66692 691.25208 -2168.3942 0 949500 -2168.3977 -2168.3977 1.1449965 -2.435917 6.8783982 -1.0074916 -2168.3977 0 949600 -2168.3979 -2168.3979 -1.3203605 -0.77945288 -2.0782443 -1.1033843 -2168.3979 0 949700 -2168.3979 -2168.3979 0.79583605 1.4836675 0.49400648 0.40983414 -2168.3979 0 949800 -2168.3979 -2168.3979 2.600319 5.0239477 -0.52978351 3.3067929 -2168.3979 0 949900 -2168.3979 -2168.3979 0.082066877 0.036113011 0.19276597 0.017321653 -2168.3979 0 949933 -2168.3979 -2168.3979 -0.00037115813 -0.00078454755 -0.0016702494 0.0013413225 -2168.3979 0 Loop time of 2.3301 on 1 procs for 552 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.37809154 -2168.39787654 -2168.39787654 Force two-norm initial, final = 8.52703 2.34115e-05 Force max component initial, final = 7.63963 6.25992e-06 Final line search alpha, max atom move = 1 6.25992e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3859 | 1.3859 | 1.3859 | 0.0 | 59.48 Neigh | 0.63677 | 0.63677 | 0.63677 | 0.0 | 27.33 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 4.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1967 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 309 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949933 -2168.0263 -2168.0263 520.46772 -323.27379 495.98101 1388.696 -2168.0263 0 950000 -2168.035 -2168.035 -45.428636 -13.835903 -136.81439 14.364381 -2168.035 0 950100 -2168.0354 -2168.0354 -58.177612 -102.00273 -9.4749862 -63.055119 -2168.0354 0 950200 -2168.0355 -2168.0355 -0.23623371 0.36409309 -0.77158248 -0.30121175 -2168.0355 0 950300 -2168.0355 -2168.0355 0.59880068 0.54499467 1.3070325 -0.055625139 -2168.0355 0 950400 -2168.0355 -2168.0355 -0.83335556 -0.71658301 -0.64635607 -1.1371276 -2168.0355 0 950500 -2168.0355 -2168.0355 -0.005857849 -0.024975024 -0.010172741 0.017574218 -2168.0355 0 950523 -2168.0355 -2168.0355 -0.027278534 -0.084801777 0.024316567 -0.021350393 -2168.0355 0 Loop time of 2.41443 on 1 procs for 590 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.02627275 -2168.0354722 -2168.0354722 Force two-norm initial, final = 5.75158 0.000377201 Force max component initial, final = 5.20485 0.000317888 Final line search alpha, max atom move = 1 0.000317888 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 61.31 Neigh | 0.69478 | 0.69478 | 0.69478 | 0.0 | 28.78 Comm | 0.064836 | 0.064836 | 0.064836 | 0.0 | 2.69 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.1736 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 312 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950523 -2167.8594 -2167.8594 250.5496 -172.756 246.31442 678.09037 -2167.8594 0 950600 -2167.8615 -2167.8615 -3.9456019 6.5107024 -24.121138 5.7736302 -2167.8615 0 950700 -2167.8616 -2167.8616 0.54843263 0.45053843 0.81100873 0.38375073 -2167.8616 0 950800 -2167.8616 -2167.8616 0.11593303 -1.1277741 1.183538 0.29203518 -2167.8616 0 950900 -2167.8616 -2167.8616 -0.015499382 -0.25198005 0.064121944 0.14135996 -2167.8616 0 951000 -2167.8616 -2167.8616 -0.0004960136 0.0031688982 -0.00036688819 -0.0042900508 -2167.8616 0 951100 -2167.8616 -2167.8616 -0.00016143135 0.00055459272 2.8053501e-07 -0.0010391673 -2167.8616 0 951162 -2167.8616 -2167.8616 -6.7544726e-05 0.00020445946 1.3897759e-05 -0.0004209914 -2167.8616 0 Loop time of 2.85821 on 1 procs for 639 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.85942101 -2167.86160054 -2167.86160054 Force two-norm initial, final = 2.82501 1.96285e-06 Force max component initial, final = 2.54181 1.57806e-06 Final line search alpha, max atom move = 1 1.57806e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9384 | 1.9384 | 1.9384 | 0.0 | 67.82 Neigh | 0.50322 | 0.50322 | 0.50322 | 0.0 | 17.61 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 4.36 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.03 Other | | 0.2911 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951162 -2167.8798 -2167.8798 -30.999972 -3.4279778 -24.4984 -65.073538 -2167.8798 0 951200 -2167.8798 -2167.8798 -1.8760495 -1.7768637 -3.0412894 -0.80999529 -2167.8798 0 951300 -2167.8798 -2167.8798 -0.14698361 0.51546602 -0.18360928 -0.77280756 -2167.8798 0 951400 -2167.8798 -2167.8798 0.12690843 0.27458697 0.19996012 -0.09382181 -2167.8798 0 951424 -2167.8798 -2167.8798 -0.019755814 0.11491356 -0.025599791 -0.14858121 -2167.8798 0 Loop time of 1.24654 on 1 procs for 262 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.8797782 -2167.87979548 -2167.87979548 Force two-norm initial, final = 0.264297 0.000895248 Force max component initial, final = 0.243941 0.000556986 Final line search alpha, max atom move = 1 0.000556986 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78095 | 0.78095 | 0.78095 | 0.0 | 62.65 Neigh | 0.31271 | 0.31271 | 0.31271 | 0.0 | 25.09 Comm | 0.056157 | 0.056157 | 0.056157 | 0.0 | 4.51 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Other | | 0.09636 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951424 -2168.0874 -2168.0874 -296.55586 165.43441 -270.8991 -784.20291 -2168.0874 0 951500 -2168.0902 -2168.0902 8.3791077 38.622739 -9.1602898 -4.3251256 -2168.0902 0 951600 -2168.0903 -2168.0903 -0.26023765 -0.32937899 -0.075342693 -0.37599125 -2168.0903 0 951700 -2168.0903 -2168.0903 0.47939375 -0.27179661 -0.25108398 1.9610619 -2168.0903 0 951800 -2168.0903 -2168.0903 0.87290337 1.4411325 0.17397036 1.0036073 -2168.0903 0 951900 -2168.0903 -2168.0903 0.0065738722 -0.0016005597 0.0040529848 0.017269192 -2168.0903 0 952000 -2168.0903 -2168.0903 -0.055206749 -0.06673069 -0.052717743 -0.046171815 -2168.0903 0 952100 -2168.0903 -2168.0903 -0.057749723 -0.082765714 -0.024108337 -0.066375117 -2168.0903 0 952200 -2168.0903 -2168.0903 -1.9501584e-05 -6.7950654e-05 -0.00021562079 0.00022506669 -2168.0903 0 952300 -2168.0903 -2168.0903 7.2356216e-05 0.00025523759 0.00020637475 -0.00024454369 -2168.0903 0 952400 -2168.0903 -2168.0903 2.5322729e-08 -9.3271529e-08 1.8585706e-07 -1.6617342e-08 -2168.0903 0 952500 -2168.0903 -2168.0903 -8.7010729e-08 -1.0429797e-07 -5.1369145e-08 -1.0536507e-07 -2168.0903 0 952545 -2168.0903 -2168.0903 4.2358422e-08 2.9093893e-08 4.829661e-08 4.9684764e-08 -2168.0903 0 Loop time of 4.13531 on 1 procs for 1121 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 = -2168.08738239 -2168.09032084 -2168.09032084 Force two-norm initial, final = 3.22149 3.05511e-10 Force max component initial, final = 2.93972 1.86253e-10 Final line search alpha, max atom move = 1 1.86253e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9798 | 2.9798 | 2.9798 | 0.0 | 72.06 Neigh | 0.52105 | 0.52105 | 0.52105 | 0.0 | 12.60 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 3.42 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.03 Other | | 0.4913 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48391 ave 48391 max 48391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48391 Ave neighs/atom = 417.164 Neighbor list builds = 210 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952545 -2168.4764 -2168.4764 -507.92369 396.35664 -503.74868 -1416.379 -2168.4764 0 952600 -2168.4861 -2168.4861 -28.195653 -56.616177 -93.236739 65.265956 -2168.4861 0 952700 -2168.4865 -2168.4865 2.4618604 -9.7015969 11.07082 6.0163577 -2168.4865 0 952800 -2168.4865 -2168.4865 -0.42892935 -0.39993773 -0.58168837 -0.30516194 -2168.4865 0 952900 -2168.4865 -2168.4865 0.15506535 -0.0022462813 1.5601521 -1.0927098 -2168.4865 0 953000 -2168.4865 -2168.4865 -0.1838553 0.1709923 -0.76264656 0.040088352 -2168.4865 0 953100 -2168.4865 -2168.4865 0.0051243926 -0.032401319 -0.068829601 0.1166041 -2168.4865 0 953200 -2168.4865 -2168.4865 0.13666216 0.01984751 0.18430453 0.20583443 -2168.4865 0 953300 -2168.4865 -2168.4865 -0.0083090079 -0.0081558148 -0.016576373 -0.0001948362 -2168.4865 0 953400 -2168.4865 -2168.4865 -0.0019890141 0.02794678 0.027404313 -0.061318136 -2168.4865 0 953500 -2168.4865 -2168.4865 2.5530934e-05 0.0001933419 8.6002856e-05 -0.00020275196 -2168.4865 0 953600 -2168.4865 -2168.4865 1.2344886e-06 5.9437593e-07 -1.9324543e-06 5.0415441e-06 -2168.4865 0 953623 -2168.4865 -2168.4865 -8.5531502e-07 -7.66e-07 -9.8362081e-07 -8.1632426e-07 -2168.4865 0 Loop time of 3.97022 on 1 procs for 1078 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 = -2168.47635189 -2168.48653578 -2168.48653578 Force two-norm initial, final = 5.92197 1.23943e-08 Force max component initial, final = 5.30916 3.68663e-09 Final line search alpha, max atom move = 1 3.68663e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8329 | 2.8329 | 2.8329 | 0.0 | 71.35 Neigh | 0.65906 | 0.65906 | 0.65906 | 0.0 | 16.60 Comm | 0.13714 | 0.13714 | 0.13714 | 0.0 | 3.45 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.03 Other | | 0.3396 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 242 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953623 -2169.0318 -2169.0318 -755.23297 502.2552 -747.67307 -2020.281 -2169.0318 0 953700 -2169.052 -2169.052 -39.94751 65.192732 -44.621899 -140.41336 -2169.052 0 953800 -2169.0525 -2169.0525 4.2440778 9.6857233 10.903621 -7.8571112 -2169.0525 0 953900 -2169.0526 -2169.0526 0.10739088 -2.5049872 4.291343 -1.4641832 -2169.0526 0 954000 -2169.0526 -2169.0526 3.675568 9.0359795 1.4644994 0.52622512 -2169.0526 0 954100 -2169.0526 -2169.0526 -1.0250209 -1.4059302 -1.0065108 -0.66262164 -2169.0526 0 954200 -2169.0526 -2169.0526 0.045450437 0.082189579 -0.030457383 0.084619114 -2169.0526 0 954300 -2169.0526 -2169.0526 -0.018695303 0.036720935 -0.040969836 -0.051837007 -2169.0526 0 954400 -2169.0526 -2169.0526 0.00022907047 -0.00019223473 -0.00041494338 0.0012943895 -2169.0526 0 954467 -2169.0526 -2169.0526 -1.7029377e-05 4.2581834e-05 -9.534567e-05 1.675705e-06 -2169.0526 0 Loop time of 3.23828 on 1 procs for 844 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.03176463 -2169.05256467 -2169.05256467 Force two-norm initial, final = 8.42353 8.04648e-07 Force max component initial, final = 7.57189 3.57297e-07 Final line search alpha, max atom move = 1 3.57297e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2083 | 2.2083 | 2.2083 | 0.0 | 68.19 Neigh | 0.61885 | 0.61885 | 0.61885 | 0.0 | 19.11 Comm | 0.063628 | 0.063628 | 0.063628 | 0.0 | 1.96 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.03 Other | | 0.3463 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 354 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954467 -2169.7222 -2169.7222 -905.56469 696.53937 -970.06728 -2443.1661 -2169.7222 0 954500 -2169.7509 -2169.7509 65.491609 118.58201 193.66273 -115.76991 -2169.7509 0 954600 -2169.7533 -2169.7533 15.730611 -2.9415639 45.117357 5.0160395 -2169.7533 0 954700 -2169.7537 -2169.7537 -11.218413 -10.921306 -4.9508942 -17.783038 -2169.7537 0 954800 -2169.7537 -2169.7537 0.66194934 0.75914071 -0.52456382 1.7512711 -2169.7537 0 954900 -2169.7537 -2169.7537 -0.97073063 -1.2661455 0.21637457 -1.862421 -2169.7537 0 954953 -2169.7537 -2169.7537 0.13904606 0.13268422 0.12441447 0.16003948 -2169.7537 0 Loop time of 2.35785 on 1 procs for 486 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 = -2169.72223405 -2169.7537072 -2169.7537072 Force two-norm initial, final = 10.3535 0.00143247 Force max component initial, final = 9.15516 0.000599734 Final line search alpha, max atom move = 1 0.000599734 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 50.26 Neigh | 0.82696 | 0.82696 | 0.82696 | 0.0 | 35.07 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 6.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.02 Other | | 0.2013 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 423 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954953 -2170.4905 -2170.4905 -1007.2136 877.0747 -1186.6043 -2712.1112 -2170.4905 0 955000 -2170.5266 -2170.5266 9.1318599 9.8019868 27.248084 -9.6544911 -2170.5266 0 955100 -2170.529 -2170.529 7.7472766 23.167105 9.7390378 -9.6643126 -2170.529 0 955200 -2170.5291 -2170.5291 -3.6210616 3.5609127 -17.418765 2.9946672 -2170.5291 0 955300 -2170.5291 -2170.5291 -0.43746313 -0.27123754 -1.314707 0.27355517 -2170.5291 0 955400 -2170.5291 -2170.5291 -0.025364312 0.17256173 0.087236266 -0.33589093 -2170.5291 0 955500 -2170.5291 -2170.5291 0.25246494 0.21530827 0.49907896 0.043007602 -2170.5291 0 955600 -2170.5291 -2170.5291 -0.23468563 -0.27876267 -0.089415781 -0.33587845 -2170.5291 0 955700 -2170.5291 -2170.5291 -0.0014787868 0.0093362244 -0.005714172 -0.0080584128 -2170.5291 0 955800 -2170.5291 -2170.5291 0.0065073016 0.001332783 0.012107347 0.0060817752 -2170.5291 0 955900 -2170.5291 -2170.5291 -0.0011222091 0.00083813815 -0.012115262 0.0079104968 -2170.5291 0 956000 -2170.5291 -2170.5291 -0.00034112911 0.0022545341 0.00012101143 -0.0033989329 -2170.5291 0 956100 -2170.5291 -2170.5291 -1.5228101e-06 7.2833562e-06 -1.3258678e-05 1.4068918e-06 -2170.5291 0 956200 -2170.5291 -2170.5291 -3.7123645e-08 -6.4109811e-07 1.1289457e-07 4.168326e-07 -2170.5291 0 956239 -2170.5291 -2170.5291 -2.970837e-08 -4.4858621e-08 -4.769282e-09 -3.9497207e-08 -2170.5291 0 Loop time of 4.505 on 1 procs for 1286 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 = -2170.49045149 -2170.52911443 -2170.52911443 Force two-norm initial, final = 11.7413 3.59803e-10 Force max component initial, final = 10.1607 1.67995e-10 Final line search alpha, max atom move = 1 1.67995e-10 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1756 | 3.1756 | 3.1756 | 0.0 | 70.49 Neigh | 0.7737 | 0.7737 | 0.7737 | 0.0 | 17.17 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 5.18 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.03 Other | | 0.3206 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 372 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956239 -2171.2402 -2171.2402 -967.69288 1068.9014 -1375.426 -2596.554 -2171.2402 0 956300 -2171.2751 -2171.2751 -14.306668 -27.698908 17.086852 -32.307947 -2171.2751 0 956400 -2171.2762 -2171.2762 -0.63318006 0.16169552 -3.289423 1.2281873 -2171.2762 0 956500 -2171.2763 -2171.2763 -1.9293994 -0.44518299 -2.4832938 -2.8597213 -2171.2763 0 956600 -2171.2763 -2171.2763 0.23039061 0.30340249 0.15104301 0.23672633 -2171.2763 0 956700 -2171.2763 -2171.2763 -0.084517878 0.075626439 -0.074879846 -0.25430023 -2171.2763 0 956739 -2171.2763 -2171.2763 9.1424962e-05 0.00068240388 -0.017999286 0.017591157 -2171.2763 0 Loop time of 2.13762 on 1 procs for 500 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 = -2171.2401922 -2171.27626856 -2171.27626856 Force two-norm initial, final = 11.871 0.000373343 Force max component initial, final = 9.72549 6.85543e-05 Final line search alpha, max atom move = 1 6.85543e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 59.43 Neigh | 0.61936 | 0.61936 | 0.61936 | 0.0 | 28.97 Comm | 0.090655 | 0.090655 | 0.090655 | 0.0 | 4.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.03 Other | | 0.1565 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 296 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956739 -2171.8164 -2171.8164 -714.10753 1285.9377 -1500.4808 -1927.7795 -2171.8164 0 956800 -2171.8367 -2171.8367 64.399333 96.565069 106.46572 -9.8327881 -2171.8367 0 956900 -2171.8375 -2171.8375 -1.6708347 22.072223 -10.489259 -16.595467 -2171.8375 0 957000 -2171.8376 -2171.8376 -0.77977555 -1.7672003 -4.7290757 4.1569494 -2171.8376 0 957100 -2171.8376 -2171.8376 0.74869103 -0.28236114 1.6811228 0.84731146 -2171.8376 0 957200 -2171.8376 -2171.8376 -0.073070835 -0.51006502 -0.029216734 0.32006925 -2171.8376 0 957300 -2171.8376 -2171.8376 0.3155321 0.19011667 0.85980029 -0.10332066 -2171.8376 0 957400 -2171.8376 -2171.8376 -0.041958283 -0.057824784 -0.028776518 -0.039273546 -2171.8376 0 957445 -2171.8376 -2171.8376 0.001612654 0.0016666516 0.0014613609 0.0017099495 -2171.8376 0 Loop time of 2.29897 on 1 procs for 706 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.81643295 -2171.83757305 -2171.83757305 Force two-norm initial, final = 10.4427 1.80838e-05 Force max component initial, final = 7.21895 6.40357e-06 Final line search alpha, max atom move = 1 6.40357e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 63.27 Neigh | 0.55076 | 0.55076 | 0.55076 | 0.0 | 23.96 Comm | 0.070177 | 0.070177 | 0.070177 | 0.0 | 3.05 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.03 Other | | 0.2227 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 308 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957445 -2172.0165 -2172.0165 -229.81098 1479.5272 -1522.7473 -646.21286 -2172.0165 0 957500 -2172.02 -2172.02 17.878206 -0.73895189 17.745007 36.628562 -2172.02 0 957600 -2172.0201 -2172.0201 0.82718793 0.62348427 0.53932264 1.3187569 -2172.0201 0 957700 -2172.0201 -2172.0201 -0.99991232 -0.23513724 -0.50598012 -2.2586196 -2172.0201 0 957800 -2172.0201 -2172.0201 -0.030514935 -0.017604226 -0.057015055 -0.016925526 -2172.0201 0 957900 -2172.0201 -2172.0201 -0.061688347 -0.014989163 -0.064437202 -0.10563868 -2172.0201 0 957951 -2172.0201 -2172.0201 0.060663532 0.13265962 0.040942444 0.0083885352 -2172.0201 0 Loop time of 2.0849 on 1 procs for 506 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.01647574 -2172.02012571 -2172.02012571 Force two-norm initial, final = 8.32419 0.000695315 Force max component initial, final = 5.7013 0.000496534 Final line search alpha, max atom move = 1 0.000496534 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 61.10 Neigh | 0.57424 | 0.57424 | 0.57424 | 0.0 | 27.54 Comm | 0.065745 | 0.065745 | 0.065745 | 0.0 | 3.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.03 Other | | 0.1703 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 248 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957951 -2171.6478 -2171.6478 495.09811 1591.8786 -1408.5757 1301.9914 -2171.6478 0 958000 -2171.6573 -2171.6573 -10.842371 29.13277 -56.465061 -5.1948208 -2171.6573 0 958100 -2171.6576 -2171.6576 1.1262302 0.60710566 1.7171759 1.054409 -2171.6576 0 958200 -2171.6576 -2171.6576 -0.33853881 0.53342471 -0.62722972 -0.92181142 -2171.6576 0 958300 -2171.6576 -2171.6576 0.35679321 0.32851258 0.29140019 0.45046686 -2171.6576 0 958400 -2171.6577 -2171.6577 -0.3733151 -0.62783518 -0.1634333 -0.32867683 -2171.6577 0 958500 -2171.6577 -2171.6577 0.10687219 0.12062137 0.080784631 0.11921056 -2171.6577 0 958600 -2171.6577 -2171.6577 -0.015696578 0.012670428 -0.037132168 -0.022627993 -2171.6577 0 958700 -2171.6577 -2171.6577 0.060585322 0.0091970278 0.080957582 0.091601356 -2171.6577 0 958800 -2171.6577 -2171.6577 0.00011675774 -0.00047082411 0.00019631866 0.00062477867 -2171.6577 0 958870 -2171.6577 -2171.6577 -9.1992224e-06 -2.2807498e-06 2.7791257e-05 -5.3108174e-05 -2171.6577 0 Loop time of 3.49096 on 1 procs for 919 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 = -2171.64783336 -2171.65765015 -2171.65765015 Force two-norm initial, final = 9.38604 6.1963e-07 Force max component initial, final = 5.95984 1.98826e-07 Final line search alpha, max atom move = 1 1.98826e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3918 | 2.3918 | 2.3918 | 0.0 | 68.51 Neigh | 0.64492 | 0.64492 | 0.64492 | 0.0 | 18.47 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 4.62 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.03 Other | | 0.2918 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 270 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958870 -2170.6388 -2170.6388 1331.0126 1537.8019 -1173.986 3629.2218 -2170.6388 0 958900 -2170.6956 -2170.6956 -177.14303 116.55539 -714.53653 66.552046 -2170.6956 0 959000 -2170.702 -2170.702 -63.493365 -103.36881 -10.857884 -76.253402 -2170.702 0 959100 -2170.7022 -2170.7022 -1.450361 0.83997903 -9.3897792 4.1987173 -2170.7022 0 959200 -2170.7022 -2170.7022 -0.38808383 0.24575011 -0.96911101 -0.44089059 -2170.7022 0 959300 -2170.7022 -2170.7022 0.56380261 0.45345451 0.66704261 0.57091072 -2170.7022 0 959400 -2170.7022 -2170.7022 0.26343376 0.25731053 0.012091458 0.5208993 -2170.7022 0 959500 -2170.7022 -2170.7022 -1.2127817 -0.76417711 -1.0245172 -1.8496506 -2170.7022 0 959535 -2170.7022 -2170.7022 -0.056300654 0.02503879 -0.11492879 -0.079011962 -2170.7022 0 Loop time of 2.82112 on 1 procs for 665 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.63881815 -2170.70220483 -2170.70220483 Force two-norm initial, final = 15.6495 0.000534366 Force max component initial, final = 13.5889 0.000430532 Final line search alpha, max atom move = 1 0.000430532 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.769 | 1.769 | 1.769 | 0.0 | 62.71 Neigh | 0.71187 | 0.71187 | 0.71187 | 0.0 | 25.23 Comm | 0.095531 | 0.095531 | 0.095531 | 0.0 | 3.39 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.03 Other | | 0.2437 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 374 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959535 -2169.112 -2169.112 2108.1656 1333.0216 -845.12877 5836.6039 -2169.112 0 959600 -2169.2579 -2169.2579 -323.8754 116.34392 -683.40867 -404.56145 -2169.2579 0 959700 -2169.2625 -2169.2625 -4.7297597 -16.70631 -4.7558428 7.2728733 -2169.2625 0 959800 -2169.2625 -2169.2625 -1.8916115 0.46138904 -2.8348248 -3.3013988 -2169.2625 0 959900 -2169.2625 -2169.2625 0.86620252 -1.8363728 1.8922528 2.5427276 -2169.2625 0 960000 -2169.2626 -2169.2626 2.7401265 2.7811377 5.0863264 0.35291545 -2169.2626 0 960100 -2169.2626 -2169.2626 -0.025109841 -0.076716655 0.10263348 -0.10124635 -2169.2626 0 960200 -2169.2626 -2169.2626 0.0032881358 -0.0012204742 -0.038893053 0.049977935 -2169.2626 0 960280 -2169.2626 -2169.2626 0.013872197 0.058470487 -0.010103836 -0.0067500606 -2169.2626 0 Loop time of 3.34753 on 1 procs for 745 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.1120209 -2169.26255894 -2169.26255894 Force two-norm initial, final = 23.071 0.000268204 Force max component initial, final = 21.86 0.000219087 Final line search alpha, max atom move = 1 0.000219087 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1754 | 2.1754 | 2.1754 | 0.0 | 64.99 Neigh | 0.87005 | 0.87005 | 0.87005 | 0.0 | 25.99 Comm | 0.070216 | 0.070216 | 0.070216 | 0.0 | 2.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.03 Other | | 0.2307 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48436 ave 48436 max 48436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48436 Ave neighs/atom = 417.552 Neighbor list builds = 374 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960280 -2167.314 -2167.314 2602.1249 978.51637 -558.44452 7386.3029 -2167.314 0 960300 -2167.5066 -2167.5066 -353.70696 -266.91823 -197.86893 -596.33373 -2167.5066 0 960400 -2167.538 -2167.538 30.893808 0.1458901 0.85134515 91.684188 -2167.538 0 960500 -2167.54 -2167.54 3.5611257 18.777437 -9.2950932 1.2010335 -2167.54 0 960600 -2167.5401 -2167.5401 0.15090347 -1.180212 1.6207687 0.012153709 -2167.5401 0 960700 -2167.5401 -2167.5401 -0.72822846 1.480383 -4.4793351 0.81426671 -2167.5401 0 960800 -2167.5401 -2167.5401 1.1510889 1.2416934 1.4810449 0.73052858 -2167.5401 0 960900 -2167.5401 -2167.5401 -0.064625178 -0.096084936 -0.063362661 -0.034427938 -2167.5401 0 961000 -2167.5401 -2167.5401 -0.2286757 -0.20545273 -0.28566272 -0.19491166 -2167.5401 0 961100 -2167.5401 -2167.5401 0.0029734785 0.0036316649 0.0010417352 0.0042470354 -2167.5401 0 961200 -2167.5401 -2167.5401 5.1808018e-05 0.00012309396 -0.00019932627 0.00023165636 -2167.5401 0 961300 -2167.5401 -2167.5401 4.3570335e-06 1.1068502e-05 -7.7820481e-06 9.7846462e-06 -2167.5401 0 961364 -2167.5401 -2167.5401 -1.2012598e-07 -1.2761652e-07 -7.0700283e-08 -1.6206114e-07 -2167.5401 0 Loop time of 5.36319 on 1 procs for 1084 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.31398513 -2167.54010556 -2167.54010556 Force two-norm initial, final = 28.5284 1.64516e-09 Force max component initial, final = 27.6763 6.07168e-10 Final line search alpha, max atom move = 1 6.07168e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4833 | 3.4833 | 3.4833 | 0.0 | 64.95 Neigh | 1.1981 | 1.1981 | 1.1981 | 0.0 | 22.34 Comm | 0.25618 | 0.25618 | 0.25618 | 0.0 | 4.78 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.41 Other | | 0.4033 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 465 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961364 -2165.4731 -2165.4731 2761.369 613.94766 -337.98557 8008.1448 -2165.4731 0 961400 -2165.7169 -2165.7169 25.039322 73.050647 -78.918549 80.985869 -2165.7169 0 961500 -2165.732 -2165.732 -35.217956 -72.092035 41.663365 -75.225197 -2165.732 0 961600 -2165.7321 -2165.7321 5.891092 6.2802166 5.3870832 6.0059762 -2165.7321 0 961700 -2165.7321 -2165.7321 -1.5704254 -5.2189186 10.837754 -10.330112 -2165.7321 0 961800 -2165.7321 -2165.7321 0.45438951 0.17916951 0.65017164 0.53382739 -2165.7321 0 961900 -2165.7321 -2165.7321 -0.040061581 -0.10004576 0.030662499 -0.050801481 -2165.7321 0 961902 -2165.7321 -2165.7321 -0.057143391 0.079015672 -0.20046613 -0.049979715 -2165.7321 0 Loop time of 2.64353 on 1 procs for 538 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.47307611 -2165.73214868 -2165.73214868 Force two-norm initial, final = 30.7107 0.000881623 Force max component initial, final = 30.023 0.000752006 Final line search alpha, max atom move = 1 0.000752006 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 52.45 Neigh | 0.91136 | 0.91136 | 0.91136 | 0.0 | 34.48 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 4.99 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.02 Other | | 0.2129 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 378 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961902 -2163.7288 -2163.7288 2671.9979 221.26937 -183.75834 7978.4825 -2163.7288 0 962000 -2163.9787 -2163.9787 198.66621 32.774358 311.16793 252.05636 -2163.9787 0 962100 -2163.9817 -2163.9817 -45.733227 -13.53312 -106.02291 -17.643652 -2163.9817 0 962200 -2163.9819 -2163.9819 0.8347243 1.9820393 0.37506061 0.14707299 -2163.9819 0 962300 -2163.982 -2163.982 0.51501327 0.39146851 0.13709352 1.0164778 -2163.982 0 962400 -2163.982 -2163.982 0.75473706 0.61932972 0.87918913 0.76569233 -2163.982 0 962500 -2163.982 -2163.982 0.10248991 -0.010775401 0.15403364 0.1642115 -2163.982 0 962600 -2163.982 -2163.982 0.0011159275 -0.0025641671 -0.010431051 0.016343 -2163.982 0 962700 -2163.982 -2163.982 0.0026468697 0.0041175501 0.0012915985 0.0025314605 -2163.982 0 962754 -2163.982 -2163.982 -0.00066768135 -0.0025352929 -0.00017910467 0.00071135356 -2163.982 0 Loop time of 4.26321 on 1 procs for 852 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.728758 -2163.9819679 -2163.9819679 Force two-norm initial, final = 30.5081 9.93421e-06 Force max component initial, final = 29.9302 9.51794e-06 Final line search alpha, max atom move = 1 9.51794e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5515 | 2.5515 | 2.5515 | 0.0 | 59.85 Neigh | 1.2661 | 1.2661 | 1.2661 | 0.0 | 29.70 Comm | 0.20534 | 0.20534 | 0.20534 | 0.0 | 4.82 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.02 Other | | 0.239 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 447 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962754 -2162.1497 -2162.1497 2494.0967 12.40542 -79.841733 7549.7264 -2162.1497 0 962800 -2162.3555 -2162.3555 597.29466 913.89262 194.14968 683.84167 -2162.3555 0 962900 -2162.372 -2162.372 39.289196 37.27446 55.813939 24.779188 -2162.372 0 963000 -2162.3724 -2162.3724 -11.536732 6.4229366 -7.2911674 -33.741966 -2162.3724 0 963100 -2162.3724 -2162.3724 -12.589352 -24.526775 3.1393189 -16.380599 -2162.3724 0 963200 -2162.3725 -2162.3725 -0.45065364 0.17634569 -0.11265709 -1.4156495 -2162.3725 0 963300 -2162.3725 -2162.3725 -0.96468197 -1.8043971 -1.8528377 0.76318886 -2162.3725 0 963400 -2162.3725 -2162.3725 0.0088763119 -1.5216091 -0.42609451 1.9743325 -2162.3725 0 963500 -2162.3725 -2162.3725 -0.042376891 -0.041173178 -0.023097178 -0.062860318 -2162.3725 0 963600 -2162.3725 -2162.3725 -0.015136661 -0.0021767187 -0.032040126 -0.011193137 -2162.3725 0 963609 -2162.3725 -2162.3725 0.0039794196 -0.0063249063 -0.00085990442 0.01912307 -2162.3725 0 Loop time of 3.30779 on 1 procs for 855 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.14969403 -2162.37245338 -2162.37245338 Force two-norm initial, final = 28.8513 7.61572e-05 Force max component initial, final = 28.3396 7.17797e-05 Final line search alpha, max atom move = 1 7.17797e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0853 | 2.0853 | 2.0853 | 0.0 | 63.04 Neigh | 0.80931 | 0.80931 | 0.80931 | 0.0 | 24.47 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 5.07 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.03 Other | | 0.2445 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 454 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963609 -2160.7593 -2160.7593 2239.4372 -129.78139 -22.978231 6871.0713 -2160.7593 0 963700 -2160.941 -2160.941 118.75313 280.00058 -38.031079 114.28988 -2160.941 0 963800 -2160.9427 -2160.9427 -11.350947 19.358661 -5.3694488 -48.042053 -2160.9427 0 963900 -2160.9428 -2160.9428 -0.28512245 -2.1628762 -0.067434112 1.3749429 -2160.9428 0 964000 -2160.9428 -2160.9428 4.7314209 4.4751372 9.7996241 -0.080498538 -2160.9428 0 964100 -2160.9428 -2160.9428 -0.19913536 -0.64492111 0.281822 -0.23430695 -2160.9428 0 964200 -2160.9428 -2160.9428 0.10961046 0.057572725 -0.17717352 0.44843219 -2160.9428 0 964300 -2160.9428 -2160.9428 0.005241203 0.003630089 0.0050358582 0.0070576617 -2160.9428 0 964400 -2160.9428 -2160.9428 0.00073000658 0.0016489127 0.00029457215 0.00024653483 -2160.9428 0 964500 -2160.9428 -2160.9428 4.8996368e-07 -7.3631337e-06 5.9097514e-06 2.9232733e-06 -2160.9428 0 964501 -2160.9428 -2160.9428 -1.7629747e-07 4.8790915e-08 6.0078812e-07 -1.1784714e-06 -2160.9428 0 Loop time of 3.53379 on 1 procs for 892 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 = -2160.75933875 -2160.94277186 -2160.94277186 Force two-norm initial, final = 26.26 5.93916e-09 Force max component initial, final = 25.8077 4.42624e-09 Final line search alpha, max atom move = 1 4.42624e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2278 | 2.2278 | 2.2278 | 0.0 | 63.04 Neigh | 0.81561 | 0.81561 | 0.81561 | 0.0 | 23.08 Comm | 0.15786 | 0.15786 | 0.15786 | 0.0 | 4.47 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.03 Other | | 0.3313 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 422 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964501 -2160.8339 -2160.8339 152.63564 36.371519 -56.344234 477.87963 -2160.8339 0 964600 -2160.8349 -2160.8349 -1.3048472 -1.2218894 -0.50533119 -2.1873209 -2160.8349 0 964700 -2160.8349 -2160.8349 -0.53545735 -0.84963486 -0.15772876 -0.59900842 -2160.8349 0 964800 -2160.8349 -2160.8349 1.4207548 0.79482489 2.5816334 0.88580625 -2160.8349 0 964900 -2160.8349 -2160.8349 -0.01772063 -0.018723323 -0.017960839 -0.016477728 -2160.8349 0 965000 -2160.8349 -2160.8349 -0.14009519 -0.051124165 -0.19525032 -0.17391109 -2160.8349 0 965007 -2160.8349 -2160.8349 0.061383234 0.029269075 0.069178982 0.085701646 -2160.8349 0 Loop time of 2.11604 on 1 procs for 506 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.83392909 -2160.83493777 -2160.83493777 Force two-norm initial, final = 1.84363 0.000754672 Force max component initial, final = 1.79594 0.000322079 Final line search alpha, max atom move = 1 0.000322079 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 71.40 Neigh | 0.46215 | 0.46215 | 0.46215 | 0.0 | 21.84 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 1.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.03 Other | | 0.1047 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 180 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965007 -2159.458 -2159.458 1947.0633 -215.51947 -6.6707191 6063.38 -2159.458 0 965100 -2159.5965 -2159.5965 -110.72128 -169.00286 30.428367 -193.58935 -2159.5965 0 965200 -2159.6004 -2159.6004 32.079134 3.9392449 62.829637 29.468522 -2159.6004 0 965300 -2159.6005 -2159.6005 1.061888 -0.62191186 3.2898751 0.51770062 -2159.6005 0 965400 -2159.6005 -2159.6005 -0.49637751 -1.5635172 0.61918423 -0.54479958 -2159.6005 0 965500 -2159.6005 -2159.6005 -6.8364778 -7.8847697 -3.4127431 -9.2119204 -2159.6005 0 965600 -2159.6005 -2159.6005 0.55048522 0.067438275 0.57854717 1.0054702 -2159.6005 0 965700 -2159.6005 -2159.6005 0.1062609 0.12691038 0.08019051 0.11168182 -2159.6005 0 965800 -2159.6005 -2159.6005 -4.5226093e-05 -0.0021170288 -0.0020069965 0.003988347 -2159.6005 0 965900 -2159.6005 -2159.6005 -0.00077102584 -0.013395283 -0.0064832039 0.017565409 -2159.6005 0 966000 -2159.6005 -2159.6005 -5.4257546e-06 6.1978509e-05 -2.0854707e-05 -5.7401065e-05 -2159.6005 0 966063 -2159.6005 -2159.6005 -1.443431e-07 -7.9463527e-07 -1.6276237e-06 1.9892297e-06 -2159.6005 0 Loop time of 4.10881 on 1 procs for 1056 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 = -2159.45803914 -2159.60049117 -2159.60049117 Force two-norm initial, final = 23.1836 2.48742e-07 Force max component initial, final = 22.7881 5.73912e-08 Final line search alpha, max atom move = 1 5.73912e-08 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7944 | 2.7944 | 2.7944 | 0.0 | 68.01 Neigh | 0.82765 | 0.82765 | 0.82765 | 0.0 | 20.14 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 3.59 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.03 Other | | 0.3379 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 400 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966063 -2158.4542 -2158.4542 1630.1581 -278.34337 10.260368 5158.5574 -2158.4542 0 966100 -2158.5493 -2158.5493 -323.24957 -722.01476 81.528553 -329.2625 -2158.5493 0 966200 -2158.5579 -2158.5579 3.4910324 3.6295325 6.4987826 0.34478222 -2158.5579 0 966300 -2158.5585 -2158.5585 -1.6119153 -3.0530001 -0.28091644 -1.5018293 -2158.5585 0 966400 -2158.5585 -2158.5585 -2.7165014 -3.3180656 0.032204906 -4.8636434 -2158.5585 0 966500 -2158.5586 -2158.5586 2.2552705 5.2207043 -3.9705676 5.5156748 -2158.5586 0 966600 -2158.5586 -2158.5586 -0.046278925 0.51202305 -0.59246622 -0.058393612 -2158.5586 0 966700 -2158.5586 -2158.5586 -0.030518014 -0.021138508 -0.11149698 0.041081446 -2158.5586 0 966800 -2158.5586 -2158.5586 -0.076743499 -0.075684707 -0.13105977 -0.023486016 -2158.5586 0 966900 -2158.5586 -2158.5586 -0.0036566947 -0.0018342104 -0.0017913297 -0.007344544 -2158.5586 0 967000 -2158.5586 -2158.5586 -0.0048293841 -0.0015597586 -0.0012699234 -0.01165847 -2158.5586 0 967100 -2158.5586 -2158.5586 -0.0011928629 0.0025320277 -0.0065572456 0.00044662914 -2158.5586 0 967200 -2158.5586 -2158.5586 5.7501307e-06 -7.5312046e-06 3.3773616e-05 -8.9920198e-06 -2158.5586 0 967300 -2158.5586 -2158.5586 4.5887265e-07 9.6335116e-06 -6.5124699e-06 -1.7444237e-06 -2158.5586 0 967395 -2158.5586 -2158.5586 -3.6254918e-08 2.3094762e-07 1.3273829e-07 -4.7245067e-07 -2158.5586 0 Loop time of 5.51557 on 1 procs for 1332 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.45417743 -2158.55855862 -2158.55855862 Force two-norm initial, final = 19.7436 2.10095e-09 Force max component initial, final = 19.3975 1.77653e-09 Final line search alpha, max atom move = 1 1.77653e-09 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0531 | 4.0531 | 4.0531 | 0.0 | 73.48 Neigh | 0.82266 | 0.82266 | 0.82266 | 0.0 | 14.92 Comm | 0.15783 | 0.15783 | 0.15783 | 0.0 | 2.86 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.03 Other | | 0.48 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 400 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967395 -2157.6279 -2157.6279 1324.7735 -303.24746 6.1740591 4271.394 -2157.6279 0 967400 -2157.6646 -2157.6646 -5307.1339 -6435.5768 -6590.5996 -2895.2251 -2157.6646 0 967500 -2157.6993 -2157.6993 126.92734 73.645356 185.61465 121.522 -2157.6993 0 967600 -2157.7003 -2157.7003 -2.2806176 -14.130129 -2.1606017 9.4488776 -2157.7003 0 967700 -2157.7003 -2157.7003 -3.7999822 -2.7137812 -3.734556 -4.9516095 -2157.7003 0 967800 -2157.7003 -2157.7003 -0.62355337 -0.66546507 -0.46986251 -0.73533255 -2157.7003 0 967900 -2157.7004 -2157.7004 -0.82028979 -0.62416986 2.1730314 -4.0097309 -2157.7004 0 968000 -2157.7004 -2157.7004 -0.033472504 0.016598798 0.1843337 -0.30135 -2157.7004 0 968100 -2157.7004 -2157.7004 -0.045200349 0.01332044 -0.1176505 -0.031270983 -2157.7004 0 968200 -2157.7004 -2157.7004 -0.082333628 -0.017457116 -0.12667784 -0.10286593 -2157.7004 0 968300 -2157.7004 -2157.7004 0.00717796 -0.0095871119 0.021959328 0.0091616643 -2157.7004 0 968400 -2157.7004 -2157.7004 0.00078003593 9.0315662e-05 -0.0041885196 0.0064383118 -2157.7004 0 968460 -2157.7004 -2157.7004 0.0011672424 0.0017350318 0.0017939977 -2.730217e-05 -2157.7004 0 Loop time of 4.46536 on 1 procs for 1065 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 = -2157.62792253 -2157.7003504 -2157.7003504 Force two-norm initial, final = 16.3671 1.07378e-05 Force max component initial, final = 16.0687 6.7512e-06 Final line search alpha, max atom move = 1 6.7512e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1737 | 3.1737 | 3.1737 | 0.0 | 71.07 Neigh | 0.75209 | 0.75209 | 0.75209 | 0.0 | 16.84 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 4.41 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.03 Other | | 0.3409 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 378 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968460 -2156.9699 -2156.9699 1057.4609 -273.1506 29.031372 3416.5018 -2156.9699 0 968500 -2157.0134 -2157.0134 161.31108 -138.6811 294.71079 327.90354 -2157.0134 0 968600 -2157.0163 -2157.0163 24.506736 8.6086751 40.787035 24.124498 -2157.0163 0 968700 -2157.0168 -2157.0168 -2.7360456 14.478575 -5.6855193 -17.001192 -2157.0168 0 968800 -2157.0168 -2157.0168 0.31866824 -0.9549944 1.5467537 0.36424538 -2157.0168 0 968900 -2157.0168 -2157.0168 3.6711338 3.3789458 4.945609 2.6888464 -2157.0168 0 969000 -2157.0168 -2157.0168 -0.27479186 -0.36837465 -0.45975347 0.0037525548 -2157.0168 0 969100 -2157.0168 -2157.0168 0.26131148 0.24679209 0.21083844 0.32630391 -2157.0168 0 969200 -2157.0168 -2157.0168 -0.012319006 0.0067534645 -0.018723157 -0.024987325 -2157.0168 0 969300 -2157.0168 -2157.0168 -0.14426425 -0.16589581 -0.091481858 -0.17541508 -2157.0168 0 969400 -2157.0168 -2157.0168 -0.019714069 -0.014889053 -0.089613683 0.045360529 -2157.0168 0 969500 -2157.0168 -2157.0168 -0.006009381 -0.013535496 -0.015652738 0.011160091 -2157.0168 0 969600 -2157.0168 -2157.0168 -0.029361742 -0.045704742 -0.0072661617 -0.035114323 -2157.0168 0 969700 -2157.0168 -2157.0168 -0.0012625441 0.0075249665 -0.0092380404 -0.0020745585 -2157.0168 0 969800 -2157.0168 -2157.0168 -8.8330553e-05 5.7970189e-05 -0.00050352019 0.00018055834 -2157.0168 0 969900 -2157.0168 -2157.0168 -0.0065672974 -0.0072118707 -0.0053918057 -0.0070982158 -2157.0168 0 970000 -2157.0168 -2157.0168 9.1444349e-07 -8.309803e-06 -1.9659362e-06 1.301907e-05 -2157.0168 0 970037 -2157.0168 -2157.0168 -1.3711549e-06 7.8970484e-07 2.8134006e-06 -7.7165703e-06 -2157.0168 0 Loop time of 5.22436 on 1 procs for 1577 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 = -2156.96985094 -2157.01679966 -2157.01679966 Force two-norm initial, final = 13.1016 3.1086e-08 Force max component initial, final = 12.8576 2.90404e-08 Final line search alpha, max atom move = 1 2.90404e-08 Iterations, force evaluations = 1577 3154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.814 | 3.814 | 3.814 | 0.0 | 73.00 Neigh | 0.78855 | 0.78855 | 0.78855 | 0.0 | 15.09 Comm | 0.23046 | 0.23046 | 0.23046 | 0.0 | 4.41 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.01 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.04 Other | | 0.3889 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 407 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970037 -2156.4704 -2156.4704 805.82817 -203.55795 23.536277 2597.5062 -2156.4704 0 970100 -2156.497 -2156.497 113.89204 38.67732 -84.262531 387.26132 -2156.497 0 970200 -2156.4978 -2156.4978 15.650534 23.384533 -10.51308 34.08015 -2156.4978 0 970300 -2156.4979 -2156.4979 -5.4960625 0.026607342 -7.5774525 -8.9373424 -2156.4979 0 970400 -2156.4979 -2156.4979 -0.30269283 -0.37840823 -0.42433289 -0.10533735 -2156.4979 0 970500 -2156.4979 -2156.4979 0.6465692 0.60871884 1.314775 0.016213753 -2156.4979 0 970600 -2156.4979 -2156.4979 -0.025287628 0.13842893 0.086202179 -0.300494 -2156.4979 0 970700 -2156.4979 -2156.4979 -0.1473263 -0.044722048 0.19729248 -0.59454933 -2156.4979 0 970752 -2156.4979 -2156.4979 -0.030805266 -0.021280212 -0.031882591 -0.039252996 -2156.4979 0 Loop time of 3.51352 on 1 procs for 715 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.47043093 -2156.49790784 -2156.49790784 Force two-norm initial, final = 9.96012 0.000374491 Force max component initial, final = 9.77841 0.00014777 Final line search alpha, max atom move = 1 0.00014777 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0271 | 2.0271 | 2.0271 | 0.0 | 57.69 Neigh | 0.92974 | 0.92974 | 0.92974 | 0.0 | 26.46 Comm | 0.27157 | 0.27157 | 0.27157 | 0.0 | 7.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.02 Other | | 0.2841 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 389 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970752 -2156.1225 -2156.1225 535.43093 -176.30294 1.7197861 1780.8759 -2156.1225 0 970800 -2156.1352 -2156.1352 64.424145 85.392812 97.737236 10.142388 -2156.1352 0 970900 -2156.1357 -2156.1357 -14.496189 17.374295 -17.177152 -43.685711 -2156.1357 0 971000 -2156.1358 -2156.1358 2.870332 -0.71823782 3.8581516 5.4710824 -2156.1358 0 971100 -2156.1358 -2156.1358 0.52850404 -0.22439005 1.7681869 0.041715294 -2156.1358 0 971200 -2156.1358 -2156.1358 0.036167321 0.23894065 -0.10072042 -0.029718268 -2156.1358 0 971300 -2156.1358 -2156.1358 -0.14171607 -0.2687611 0.012242177 -0.1686293 -2156.1358 0 971400 -2156.1358 -2156.1358 0.08439798 -0.013838823 0.047657189 0.21937557 -2156.1358 0 971500 -2156.1358 -2156.1358 -0.12611748 -0.013385501 -0.23443034 -0.1305366 -2156.1358 0 971600 -2156.1358 -2156.1358 0.043042174 0.0072306808 0.042000458 0.079895382 -2156.1358 0 971700 -2156.1358 -2156.1358 0.021485819 0.033231022 0.012601489 0.018624944 -2156.1358 0 971800 -2156.1358 -2156.1358 0.00031851047 0.00097789777 0.0026559274 -0.0026782937 -2156.1358 0 971900 -2156.1358 -2156.1358 1.1054958e-09 5.3612866e-08 1.3792914e-07 -1.8822552e-07 -2156.1358 0 972000 -2156.1358 -2156.1358 1.8263032e-07 2.7220206e-07 2.3469364e-07 4.0995258e-08 -2156.1358 0 972042 -2156.1358 -2156.1358 -2.7052212e-09 -4.1971738e-09 -8.1592252e-09 4.2407355e-09 -2156.1358 0 Loop time of 4.60469 on 1 procs for 1290 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 = -2156.12248343 -2156.13579115 -2156.13579115 Force two-norm initial, final = 6.84311 4.65631e-11 Force max component initial, final = 6.7058 3.07278e-11 Final line search alpha, max atom move = 1 3.07278e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4226 | 3.4226 | 3.4226 | 0.0 | 74.33 Neigh | 0.57714 | 0.57714 | 0.57714 | 0.0 | 12.53 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 2.66 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.03 Other | | 0.4807 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 252 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972042 -2155.9219 -2155.9219 304.34903 -94.442832 -6.1885267 1013.6785 -2155.9219 0 972100 -2155.9262 -2155.9262 -42.366388 -109.60532 -84.65287 67.159029 -2155.9262 0 972200 -2155.9263 -2155.9263 -13.14392 -12.902193 -12.278943 -14.250623 -2155.9263 0 972300 -2155.9263 -2155.9263 0.0056545222 0.40489101 -0.12442606 -0.26350138 -2155.9263 0 972400 -2155.9263 -2155.9263 0.65039625 2.0095636 -2.7573276 2.6989527 -2155.9263 0 972500 -2155.9263 -2155.9263 0.5209568 0.036576087 1.3873364 0.1389579 -2155.9263 0 972600 -2155.9263 -2155.9263 -0.089177528 -0.56307751 -0.54396222 0.83950714 -2155.9263 0 972700 -2155.9263 -2155.9263 0.037920005 -0.10490524 0.097130601 0.12153466 -2155.9263 0 972769 -2155.9263 -2155.9263 0.065204106 -0.0046894839 0.13585355 0.064448253 -2155.9263 0 Loop time of 3.02348 on 1 procs for 727 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.92186018 -2155.92632036 -2155.92632036 Force two-norm initial, final = 3.89478 0.000574717 Force max component initial, final = 3.8176 0.000511681 Final line search alpha, max atom move = 1 0.000511681 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 62.86 Neigh | 0.60858 | 0.60858 | 0.60858 | 0.0 | 20.13 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 5.91 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.032622 | 0.032622 | 0.032622 | 0.0 | 1.08 Other | | 0.3029 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 240 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972769 -2155.8647 -2155.8647 101.82367 4.8557001 -8.5890501 309.20435 -2155.8647 0 972800 -2155.865 -2155.865 -5.5233189 -5.1801876 -3.0059312 -8.383838 -2155.865 0 972900 -2155.8651 -2155.8651 -5.5343296 -1.0102912 -11.018779 -4.5739187 -2155.8651 0 973000 -2155.8651 -2155.8651 -0.22995463 -0.42292227 -0.22855578 -0.038385845 -2155.8651 0 973018 -2155.8651 -2155.8651 -0.0057980897 -0.24799115 0.031178611 0.19941827 -2155.8651 0 Loop time of 1.16806 on 1 procs for 249 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.86466191 -2155.86506325 -2155.86506325 Force two-norm initial, final = 1.18231 0.00127548 Force max component initial, final = 1.1646 0.000934073 Final line search alpha, max atom move = 1 0.000934073 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75465 | 0.75465 | 0.75465 | 0.0 | 64.61 Neigh | 0.33524 | 0.33524 | 0.33524 | 0.0 | 28.70 Comm | 0.034557 | 0.034557 | 0.034557 | 0.0 | 2.96 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.03 Other | | 0.04325 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973018 -2155.9495 -2155.9495 -126.3836 35.320081 -1.9548641 -412.51602 -2155.9495 0 973100 -2155.9503 -2155.9503 -3.8842206 -1.2165481 -8.9555948 -1.4805189 -2155.9503 0 973200 -2155.9503 -2155.9503 -0.0045244959 0.64404669 -0.97658823 0.31896806 -2155.9503 0 973300 -2155.9503 -2155.9503 0.15633962 -0.20505823 0.60656205 0.067515028 -2155.9503 0 973400 -2155.9503 -2155.9503 -0.12321915 -0.2321113 -0.070020527 -0.067525624 -2155.9503 0 973475 -2155.9503 -2155.9503 -0.032713293 -0.079671441 -0.24594049 0.22747205 -2155.9503 0 Loop time of 1.89216 on 1 procs for 457 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 = -2155.94953629 -2155.95027968 -2155.95027968 Force two-norm initial, final = 1.58294 0.00135027 Force max component initial, final = 1.55377 0.000926317 Final line search alpha, max atom move = 1 0.000926317 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 65.71 Neigh | 0.44028 | 0.44028 | 0.44028 | 0.0 | 23.27 Comm | 0.085254 | 0.085254 | 0.085254 | 0.0 | 4.51 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.03 Other | | 0.1226 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973475 -2156.1776 -2156.1776 -340.71508 95.528885 -20.444303 -1097.2298 -2156.1776 0 973500 -2156.1824 -2156.1824 93.336555 101.95677 187.46492 -9.4120247 -2156.1824 0 973600 -2156.1831 -2156.1831 -1.704 -11.343034 13.906155 -7.6751218 -2156.1831 0 973700 -2156.1831 -2156.1831 0.19636082 0.032683541 0.46774143 0.088657489 -2156.1831 0 973800 -2156.1831 -2156.1831 0.26305989 0.25409875 1.3882452 -0.85316431 -2156.1831 0 973900 -2156.1831 -2156.1831 0.025861393 -0.018924528 0.018494627 0.078014081 -2156.1831 0 974000 -2156.1831 -2156.1831 -0.005793838 -0.0098903196 -0.038504833 0.031013639 -2156.1831 0 974100 -2156.1831 -2156.1831 0.0044017119 0.0049099307 0.0058239581 0.0024712468 -2156.1831 0 974141 -2156.1831 -2156.1831 -0.00030365998 -0.00058385115 -5.7335829e-05 -0.00026979297 -2156.1831 0 Loop time of 2.87314 on 1 procs for 666 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 = -2156.17762521 -2156.18307002 -2156.18307002 Force two-norm initial, final = 4.21302 4.27455e-06 Force max component initial, final = 4.13262 2.19876e-06 Final line search alpha, max atom move = 1 2.19876e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9608 | 1.9608 | 1.9608 | 0.0 | 68.24 Neigh | 0.593 | 0.593 | 0.593 | 0.0 | 20.64 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 4.45 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.03 Other | | 0.1906 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974141 -2156.5544 -2156.5544 -539.80647 153.10689 3.2356415 -1775.7619 -2156.5544 0 974200 -2156.5685 -2156.5685 -10.12114 -1.0931437 -10.917661 -18.352615 -2156.5685 0 974300 -2156.5689 -2156.5689 15.592934 16.459284 -19.504664 49.824182 -2156.5689 0 974400 -2156.5689 -2156.5689 1.3928392 1.5090844 3.8151039 -1.1456707 -2156.5689 0 974500 -2156.5689 -2156.5689 -0.66554901 -0.47551661 -1.1827957 -0.33833475 -2156.5689 0 974600 -2156.5689 -2156.5689 -0.096280736 0.62570767 0.50370676 -1.4182566 -2156.5689 0 974700 -2156.5689 -2156.5689 0.08087959 0.050255578 0.17937053 0.013012662 -2156.5689 0 974800 -2156.5689 -2156.5689 -0.032207207 0.033734083 -0.045504015 -0.084851687 -2156.5689 0 974900 -2156.5689 -2156.5689 0.052886143 0.05464276 -0.011922617 0.11593829 -2156.5689 0 974984 -2156.5689 -2156.5689 0.0070829118 0.069225284 -0.010446508 -0.037530041 -2156.5689 0 Loop time of 3.07166 on 1 procs for 843 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 = -2156.55444921 -2156.56894468 -2156.56894468 Force two-norm initial, final = 6.81607 0.000320762 Force max component initial, final = 6.6875 0.000260652 Final line search alpha, max atom move = 1 0.000260652 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1807 | 2.1807 | 2.1807 | 0.0 | 70.99 Neigh | 0.55376 | 0.55376 | 0.55376 | 0.0 | 18.03 Comm | 0.096933 | 0.096933 | 0.096933 | 0.0 | 3.16 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.03 Other | | 0.239 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 282 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974984 -2157.0848 -2157.0848 -780.12182 181.90351 -41.786233 -2480.4827 -2157.0848 0 975000 -2157.108 -2157.108 -315.94809 -20.203934 -952.24155 24.601227 -2157.108 0 975100 -2157.1126 -2157.1126 -32.075399 -30.297175 6.6393404 -72.568363 -2157.1126 0 975200 -2157.1132 -2157.1132 -25.888161 4.5528981 -44.243618 -37.973764 -2157.1132 0 975300 -2157.1132 -2157.1132 4.2791331 10.810203 -2.6622615 4.6894575 -2157.1132 0 975400 -2157.1132 -2157.1132 -1.3910927 -1.7008975 -0.96249458 -1.5098859 -2157.1132 0 975500 -2157.1132 -2157.1132 2.7423115 3.3048097 3.72618 1.195945 -2157.1132 0 975600 -2157.1132 -2157.1132 0.72873027 0.68099859 0.55862857 0.94656365 -2157.1132 0 975700 -2157.1132 -2157.1132 -0.11367104 0.04333273 -0.27020749 -0.11413837 -2157.1132 0 975771 -2157.1132 -2157.1132 0.035490677 0.061442961 0.014550302 0.030478767 -2157.1132 0 Loop time of 3.69973 on 1 procs for 787 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 = -2157.08482441 -2157.11320097 -2157.11320097 Force two-norm initial, final = 9.50891 0.000354013 Force max component initial, final = 9.3398 0.000231288 Final line search alpha, max atom move = 1 0.000231288 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0828 | 2.0828 | 2.0828 | 0.0 | 56.30 Neigh | 1.1429 | 1.1429 | 1.1429 | 0.0 | 30.89 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 4.64 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.03 Other | | 0.3014 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 478 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975771 -2157.7765 -2157.7765 -975.11024 232.20465 -21.660363 -3135.875 -2157.7765 0 975800 -2157.8186 -2157.8186 -524.70996 -492.1222 -398.03661 -683.97108 -2157.8186 0 975900 -2157.8229 -2157.8229 1.8414362 -0.64833625 1.0502383 5.1224065 -2157.8229 0 976000 -2157.8231 -2157.8231 -0.88907941 -0.88135287 -0.51491715 -1.2709682 -2157.8231 0 976100 -2157.8231 -2157.8231 2.199353 1.1719765 10.566805 -5.1407226 -2157.8231 0 976200 -2157.8231 -2157.8231 -0.22872664 0.24406173 -0.34382185 -0.5864198 -2157.8231 0 976300 -2157.8231 -2157.8231 0.15460064 0.26893364 0.11873449 0.076133795 -2157.8231 0 976400 -2157.8231 -2157.8231 0.026631099 0.05413382 0.1014177 -0.075658223 -2157.8231 0 976500 -2157.8231 -2157.8231 0.019840814 -0.003001917 0.037034795 0.025489564 -2157.8231 0 976562 -2157.8231 -2157.8231 -0.017921897 -0.0023709161 -0.018289728 -0.033105048 -2157.8231 0 Loop time of 3.51005 on 1 procs for 791 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.77653405 -2157.82306405 -2157.82306405 Force two-norm initial, final = 12.021 0.000176214 Force max component initial, final = 11.8045 0.000124618 Final line search alpha, max atom move = 1 0.000124618 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 62.38 Neigh | 0.89203 | 0.89203 | 0.89203 | 0.0 | 25.41 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 4.96 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.02 Other | | 0.2533 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 360 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976562 -2158.639 -2158.639 -1191.0078 234.43917 -7.7297176 -3799.7329 -2158.639 0 976600 -2158.7038 -2158.7038 -393.08872 -169.16838 -930.02332 -80.074455 -2158.7038 0 976700 -2158.7086 -2158.7086 45.476175 68.143095 26.670515 41.614914 -2158.7086 0 976800 -2158.7087 -2158.7087 1.2935699 1.9448738 0.11236254 1.8234733 -2158.7087 0 976900 -2158.7087 -2158.7087 -1.7103213 2.1790208 -10.99797 3.6879855 -2158.7087 0 977000 -2158.7087 -2158.7087 -1.1115665 -0.39602605 -2.0855246 -0.85314892 -2158.7087 0 977100 -2158.7087 -2158.7087 -0.033459172 0.20455229 0.20497491 -0.50990471 -2158.7087 0 977200 -2158.7087 -2158.7087 0.18535998 0.20943289 0.10068664 0.24596042 -2158.7087 0 977300 -2158.7087 -2158.7087 0.086587148 0.12345904 0.12029735 0.016005059 -2158.7087 0 977400 -2158.7087 -2158.7087 0.00051149562 0.0055303241 -0.0053247556 0.0013289184 -2158.7087 0 977500 -2158.7087 -2158.7087 -0.00645777 0.0063939527 -0.013437522 -0.01232974 -2158.7087 0 977514 -2158.7087 -2158.7087 -0.00046244386 -6.976741e-05 0.00018256762 -0.0015001318 -2158.7087 0 Loop time of 4.52369 on 1 procs for 952 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.63904217 -2158.70874962 -2158.70874962 Force two-norm initial, final = 14.5519 2.27712e-05 Force max component initial, final = 14.2989 5.64519e-06 Final line search alpha, max atom move = 1 5.64519e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.751 | 2.751 | 2.751 | 0.0 | 60.81 Neigh | 1.2029 | 1.2029 | 1.2029 | 0.0 | 26.59 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 3.29 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.4196 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 400 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977514 -2159.6823 -2159.6823 -1403.4619 230.83759 -2.8214892 -4438.4019 -2159.6823 0 977600 -2159.7779 -2159.7779 -4.1990423 -16.964197 -16.115487 20.482557 -2159.7779 0 977700 -2159.7797 -2159.7797 0.30031864 2.4658046 4.164667 -5.7295157 -2159.7797 0 977800 -2159.7798 -2159.7798 9.4127197 9.5336307 8.3044658 10.400063 -2159.7798 0 977900 -2159.7798 -2159.7798 -3.6202486 -8.976919 2.3920742 -4.275901 -2159.7798 0 978000 -2159.7798 -2159.7798 0.05715195 0.63635918 -0.18357006 -0.28133326 -2159.7798 0 978100 -2159.7798 -2159.7798 -0.23924366 0.17534141 -0.44064456 -0.45242784 -2159.7798 0 978200 -2159.7798 -2159.7798 0.029237871 0.14040092 -0.11263326 0.059945951 -2159.7798 0 978300 -2159.7798 -2159.7798 -0.12517602 0.080101726 -0.24301499 -0.21261478 -2159.7798 0 978400 -2159.7798 -2159.7798 0.034285306 0.038533618 0.037794623 0.026527678 -2159.7798 0 978498 -2159.7798 -2159.7798 -0.0013880252 -0.048146567 0.020334057 0.023648434 -2159.7798 0 Loop time of 4.38057 on 1 procs for 984 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.68232469 -2159.77978139 -2159.77978139 Force two-norm initial, final = 16.9877 0.000226669 Force max component initial, final = 16.6958 0.000181019 Final line search alpha, max atom move = 1 0.000181019 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5651 | 2.5651 | 2.5651 | 0.0 | 58.56 Neigh | 1.1973 | 1.1973 | 1.1973 | 0.0 | 27.33 Comm | 0.22139 | 0.22139 | 0.22139 | 0.0 | 5.05 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.03 Other | | 0.3955 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 500 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978498 -2160.9143 -2160.9143 -1627.8242 172.80552 3.3817172 -5059.6598 -2160.9143 0 978500 -2160.9204 -2160.9204 -465.68161 -600.30766 -613.83592 -182.90126 -2160.9204 0 978600 -2161.0403 -2161.0403 -58.132112 -85.453315 -34.870178 -54.072844 -2161.0403 0 978700 -2161.0438 -2161.0438 0.65090579 -2.9989593 6.4940992 -1.5424225 -2161.0438 0 978800 -2161.0438 -2161.0438 -0.23942147 0.25916391 -0.62896282 -0.34846551 -2161.0438 0 978900 -2161.0438 -2161.0438 5.2730929 4.7311393 2.6612916 8.4268478 -2161.0438 0 979000 -2161.0438 -2161.0438 0.013931229 -0.11980437 -0.27356704 0.4351651 -2161.0438 0 979100 -2161.0438 -2161.0438 -0.11549318 -0.31278194 -0.029036745 -0.0046608552 -2161.0438 0 979200 -2161.0438 -2161.0438 -0.0047843511 0.0020288047 -0.012688711 -0.0036931469 -2161.0438 0 979300 -2161.0438 -2161.0438 -2.7701372e-05 -4.6369313e-05 -1.8786601e-05 -1.7948203e-05 -2161.0438 0 979400 -2161.0438 -2161.0438 -3.8928472e-06 -3.9009873e-06 -5.4549767e-06 -2.3225775e-06 -2161.0438 0 979472 -2161.0438 -2161.0438 -1.9408e-07 5.163036e-07 -8.0759846e-07 -2.9094514e-07 -2161.0438 0 Loop time of 3.79884 on 1 procs for 974 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 = -2160.91428252 -2161.04383123 -2161.04383123 Force two-norm initial, final = 19.3487 3.97326e-09 Force max component initial, final = 19.024 3.03512e-09 Final line search alpha, max atom move = 1 3.03512e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7741 | 2.7741 | 2.7741 | 0.0 | 73.02 Neigh | 0.51944 | 0.51944 | 0.51944 | 0.0 | 13.67 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 3.11 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.04 Other | | 0.3857 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 292 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979472 -2162.3382 -2162.3382 -1852.3379 79.913015 31.172499 -5668.0993 -2162.3382 0 979500 -2162.4874 -2162.4874 18.638018 -80.423161 181.13899 -44.801772 -2162.4874 0 979600 -2162.5022 -2162.5022 -17.864375 43.571271 45.455938 -142.62033 -2162.5022 0 979700 -2162.5028 -2162.5028 6.2810463 13.466882 -1.3396271 6.7158844 -2162.5028 0 979800 -2162.5028 -2162.5028 0.84924993 0.3788388 1.9087028 0.26020817 -2162.5028 0 979900 -2162.5029 -2162.5029 2.4828592 1.2281475 0.79129292 5.4291372 -2162.5029 0 980000 -2162.5029 -2162.5029 -0.10238898 -0.24234463 -0.27502631 0.210204 -2162.5029 0 980100 -2162.5029 -2162.5029 0.36678469 0.19599668 0.74314411 0.16121327 -2162.5029 0 980200 -2162.5029 -2162.5029 0.0068811037 0.0049884897 0.0010480906 0.014606731 -2162.5029 0 980300 -2162.5029 -2162.5029 0.01370963 0.00057941262 -4.09258e-05 0.040590402 -2162.5029 0 980389 -2162.5029 -2162.5029 -0.0054459233 -0.0055691066 -0.0034353684 -0.007333295 -2162.5029 0 Loop time of 4.05394 on 1 procs for 917 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 = -2162.33824389 -2162.50285776 -2162.50285776 Force two-norm initial, final = 21.658 3.71181e-05 Force max component initial, final = 21.3006 2.7559e-05 Final line search alpha, max atom move = 1 2.7559e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.44 | 2.44 | 2.44 | 0.0 | 60.19 Neigh | 1.0635 | 1.0635 | 1.0635 | 0.0 | 26.23 Comm | 0.16162 | 0.16162 | 0.16162 | 0.0 | 3.99 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.03 Other | | 0.3876 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 454 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980389 -2163.946 -2163.946 -2016.3188 -46.49419 80.066963 -6082.5292 -2163.946 0 980400 -2164.1004 -2164.1004 -2850.7385 -2893.7981 -3290.1503 -2368.267 -2164.1004 0 980500 -2164.1399 -2164.1399 -0.063126522 -161.1022 -292.61112 453.52394 -2164.1399 0 980600 -2164.1425 -2164.1425 -41.572637 -20.470643 -52.9296 -51.31767 -2164.1425 0 980700 -2164.1426 -2164.1426 -2.3357072 -0.81490702 -2.6893202 -3.5028943 -2164.1426 0 980800 -2164.1426 -2164.1426 0.43404696 1.0798392 0.82216449 -0.59986282 -2164.1426 0 980900 -2164.1426 -2164.1426 -0.23148093 -1.3870679 0.6057674 0.08685774 -2164.1426 0 981000 -2164.1426 -2164.1426 0.38761434 0.5728052 0.012462876 0.57757495 -2164.1426 0 981100 -2164.1426 -2164.1426 0.038843028 0.2689083 -0.070166093 -0.082213126 -2164.1426 0 981200 -2164.1426 -2164.1426 0.056828637 0.12738802 0.060362992 -0.017265097 -2164.1426 0 981300 -2164.1426 -2164.1426 0.024293604 -0.0018933621 0.049799895 0.024974278 -2164.1426 0 981400 -2164.1426 -2164.1426 0.019234632 0.013792276 -0.01176453 0.055676152 -2164.1426 0 981500 -2164.1426 -2164.1426 0.12522669 -0.093693775 0.19251297 0.27686089 -2164.1426 0 981585 -2164.1426 -2164.1426 0.0051498653 0.009758311 0.0093191539 -0.003627869 -2164.1426 0 Loop time of 5.87694 on 1 procs for 1196 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 = -2163.94600856 -2164.14260704 -2164.14260704 Force two-norm initial, final = 23.2457 8.27425e-05 Force max component initial, final = 22.8447 3.66237e-05 Final line search alpha, max atom move = 1 3.66237e-05 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.56 | 3.56 | 3.56 | 0.0 | 60.58 Neigh | 1.456 | 1.456 | 1.456 | 0.0 | 24.78 Comm | 0.2832 | 0.2832 | 0.2832 | 0.0 | 4.82 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.03 Other | | 0.5758 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 478 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981585 -2165.7012 -2165.7012 -2156.5876 -255.0939 153.92624 -6368.5951 -2165.7012 0 981600 -2165.8789 -2165.8789 -975.84556 -882.39823 -788.72236 -1256.4161 -2165.8789 0 981700 -2165.9196 -2165.9196 15.058225 42.039011 210.68549 -207.54982 -2165.9196 0 981800 -2165.9217 -2165.9217 -20.220242 -26.011226 -25.594833 -9.0546665 -2165.9217 0 981900 -2165.9218 -2165.9218 -3.4078863 2.561906 -11.927265 -0.85830021 -2165.9218 0 982000 -2165.9218 -2165.9218 0.59907632 0.6967909 0.78285073 0.31758732 -2165.9218 0 982100 -2165.9219 -2165.9219 0.64032382 -7.3990732 11.119937 -1.7998923 -2165.9219 0 982200 -2165.9219 -2165.9219 -0.10510389 0.0091734099 -0.1444688 -0.18001627 -2165.9219 0 982300 -2165.9219 -2165.9219 -0.021344912 -0.0037459588 -0.011492934 -0.048795844 -2165.9219 0 982398 -2165.9219 -2165.9219 0.0072911808 0.026462915 -0.00020795017 -0.004381423 -2165.9219 0 Loop time of 4.37569 on 1 procs for 813 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.70120237 -2165.92185463 -2165.92185463 Force two-norm initial, final = 24.3604 0.00011139 Force max component initial, final = 23.9044 9.92529e-05 Final line search alpha, max atom move = 1 9.92529e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4899 | 2.4899 | 2.4899 | 0.0 | 56.90 Neigh | 1.2977 | 1.2977 | 1.2977 | 0.0 | 29.66 Comm | 0.19038 | 0.19038 | 0.19038 | 0.0 | 4.35 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.02 Other | | 0.3965 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 538 Dangerous builds = 395 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982398 -2167.5304 -2167.5304 -2214.0941 -505.16076 258.78712 -6395.9088 -2167.5304 0 982400 -2167.5402 -2167.5402 -603.68058 -805.44445 -842.21906 -163.37823 -2167.5402 0 982500 -2167.7519 -2167.7519 -299.16467 -144.70847 -537.34321 -215.44232 -2167.7519 0 982600 -2167.7557 -2167.7557 -0.21092003 7.6586889 -11.21255 2.9211006 -2167.7557 0 982700 -2167.7557 -2167.7557 17.880552 28.105555 -3.8815749 29.417675 -2167.7557 0 982800 -2167.7558 -2167.7558 -1.5540279 1.0845836 -2.0924308 -3.6542364 -2167.7558 0 982900 -2167.7558 -2167.7558 -0.28700356 -6.0387385 0.95033135 4.2273965 -2167.7558 0 983000 -2167.7558 -2167.7558 0.34123829 0.55079309 -0.022626369 0.49554815 -2167.7558 0 983100 -2167.7558 -2167.7558 0.054312898 0.045954081 0.071960153 0.04502446 -2167.7558 0 983184 -2167.7558 -2167.7558 0.22804058 0.079480017 0.2854936 0.31914811 -2167.7558 0 Loop time of 4.30702 on 1 procs for 786 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 = -2167.53042027 -2167.75575956 -2167.75575956 Force two-norm initial, final = 24.5267 0.00163808 Force max component initial, final = 23.9916 0.00119726 Final line search alpha, max atom move = 1 0.00119726 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5004 | 2.5004 | 2.5004 | 0.0 | 58.05 Neigh | 1.3647 | 1.3647 | 1.3647 | 0.0 | 31.69 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 3.07 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.02 Other | | 0.3083 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 498 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983184 -2169.3006 -2169.3006 -2073.384 -815.65928 497.36759 -5901.8604 -2169.3006 0 983200 -2169.4628 -2169.4628 1477.6672 1353.8244 963.56886 2115.6084 -2169.4628 0 983300 -2169.4951 -2169.4951 36.74458 -7.5858262 49.029268 68.790298 -2169.4951 0 983400 -2169.4979 -2169.4979 18.481825 21.895008 5.4736674 28.076798 -2169.4979 0 983500 -2169.4982 -2169.4982 7.7523279 2.3614514 14.587401 6.3081312 -2169.4982 0 983600 -2169.4982 -2169.4982 -9.0638236 -14.674546 -34.844163 22.327238 -2169.4982 0 983700 -2169.4982 -2169.4982 0.92903334 0.96645819 2.0502958 -0.22965395 -2169.4982 0 983800 -2169.4982 -2169.4982 0.056172884 0.04189924 -0.086099846 0.21271926 -2169.4982 0 983900 -2169.4982 -2169.4982 -0.43557851 -0.37936361 -1.2545422 0.32717029 -2169.4982 0 984000 -2169.4982 -2169.4982 -0.13891364 -0.093928624 -0.29180053 -0.031011752 -2169.4982 0 984100 -2169.4982 -2169.4982 0.02140362 0.018291998 0.023108684 0.022810176 -2169.4982 0 984200 -2169.4982 -2169.4982 0.0019584992 0.0090648535 0.0030600559 -0.0062494118 -2169.4982 0 984300 -2169.4982 -2169.4982 0.0020846116 0.0037447085 0.00044391775 0.0020652084 -2169.4982 0 984400 -2169.4982 -2169.4982 5.3165433e-08 4.7711994e-06 -4.1100807e-06 -5.0162247e-07 -2169.4982 0 984500 -2169.4982 -2169.4982 2.038095e-07 6.6013317e-07 3.5367943e-07 -4.0238409e-07 -2169.4982 0 984501 -2169.4982 -2169.4982 2.0163539e-07 2.8251423e-08 2.7303585e-07 3.0361891e-07 -2169.4982 0 Loop time of 4.8487 on 1 procs for 1317 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 = -2169.30063266 -2169.49823633 -2169.49823633 Force two-norm initial, final = 22.8358 1.55309e-09 Force max component initial, final = 22.1246 1.13833e-09 Final line search alpha, max atom move = 1 1.13833e-09 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1358 | 3.1358 | 3.1358 | 0.0 | 64.67 Neigh | 1.1362 | 1.1362 | 1.1362 | 0.0 | 23.43 Comm | 0.23935 | 0.23935 | 0.23935 | 0.0 | 4.94 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.03 Other | | 0.3354 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48294 ave 48294 max 48294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48294 Ave neighs/atom = 416.328 Neighbor list builds = 497 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984501 -2170.8162 -2170.8162 -1787.7912 -1167.4256 747.97529 -4943.9232 -2170.8162 0 984600 -2170.9503 -2170.9503 -95.431992 -241.22617 15.407542 -60.477351 -2170.9503 0 984700 -2170.9517 -2170.9517 -4.6896588 -8.7373051 -10.086316 4.7546444 -2170.9517 0 984800 -2170.9518 -2170.9518 -4.7516344 -4.2558019 -3.9281186 -6.0709826 -2170.9518 0 984900 -2170.9518 -2170.9518 3.4347877 2.7991284 -1.1976568 8.7028914 -2170.9518 0 985000 -2170.9518 -2170.9518 0.12641969 -0.31915006 0.66922637 0.02918276 -2170.9518 0 985100 -2170.9518 -2170.9518 -0.021790782 -0.039982093 0.052915481 -0.078305735 -2170.9518 0 985131 -2170.9518 -2170.9518 -0.0011979642 0.080731429 -0.06041122 -0.023914102 -2170.9518 0 Loop time of 2.92838 on 1 procs for 630 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.81621535 -2170.95177698 -2170.95177698 Force two-norm initial, final = 19.5869 0.000457551 Force max component initial, final = 18.5231 0.000302341 Final line search alpha, max atom move = 1 0.000302341 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 58.00 Neigh | 0.84016 | 0.84016 | 0.84016 | 0.0 | 28.69 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 3.50 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.2865 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 373 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985131 -2171.8574 -2171.8574 -1258.3832 -1540.6167 1092.0944 -3326.6273 -2171.8574 0 985200 -2171.9165 -2171.9165 -71.322006 -145.52077 -85.994551 17.549306 -2171.9165 0 985300 -2171.9176 -2171.9176 -24.522718 0.0059258075 -74.16199 0.58791081 -2171.9176 0 985400 -2171.918 -2171.918 -2.1830655 2.0604907 -1.9849352 -6.624752 -2171.918 0 985500 -2171.918 -2171.918 0.23138526 0.42336615 0.46331183 -0.1925222 -2171.918 0 985600 -2171.918 -2171.918 -0.3456857 -0.21485076 -0.30224594 -0.5199604 -2171.918 0 985700 -2171.918 -2171.918 0.17612773 0.18797229 0.1920082 0.14840271 -2171.918 0 985800 -2171.918 -2171.918 0.20284429 0.45257602 -0.16906617 0.32502304 -2171.918 0 985900 -2171.918 -2171.918 0.011572556 -0.018994759 -0.065305368 0.11901779 -2171.918 0 986000 -2171.918 -2171.918 0.047607346 0.10366143 0.045204662 -0.0060440507 -2171.918 0 986081 -2171.918 -2171.918 0.033362323 0.04824338 -0.010920383 0.062763973 -2171.918 0 Loop time of 4.11616 on 1 procs for 950 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 = -2171.857378 -2171.91802004 -2171.91802004 Force two-norm initial, final = 14.5414 0.00031297 Force max component initial, final = 12.4582 0.000235069 Final line search alpha, max atom move = 1 0.000235069 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4923 | 2.4923 | 2.4923 | 0.0 | 60.55 Neigh | 1.0706 | 1.0706 | 1.0706 | 0.0 | 26.01 Comm | 0.15102 | 0.15102 | 0.15102 | 0.0 | 3.67 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.4009 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 456 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986081 -2172.2806 -2172.2806 -476.0966 -1589.8277 1434.7874 -1273.2495 -2172.2806 0 986100 -2172.2894 -2172.2894 51.296946 -56.21342 134.96925 75.135005 -2172.2894 0 986200 -2172.2907 -2172.2907 -1.733762 -2.7475368 2.0479008 -4.5016502 -2172.2907 0 986300 -2172.2907 -2172.2907 1.2190878 -0.57022619 3.2029775 1.0245122 -2172.2907 0 986400 -2172.2907 -2172.2907 -2.3276465 -1.7213585 -1.2166648 -4.0449161 -2172.2907 0 986500 -2172.2907 -2172.2907 0.20611062 -0.026585549 0.35898132 0.28593609 -2172.2907 0 986600 -2172.2907 -2172.2907 -0.01030402 -0.0034334451 -0.0022884485 -0.025190168 -2172.2907 0 986700 -2172.2907 -2172.2907 -0.012198673 -0.0084642564 -0.010284849 -0.017846913 -2172.2907 0 986800 -2172.2907 -2172.2907 -0.0017561261 -0.00080120905 -0.0068072767 0.0023401075 -2172.2907 0 986895 -2172.2907 -2172.2907 0.00019314073 0.00015762874 0.00017362906 0.00024816437 -2172.2907 0 Loop time of 3.08202 on 1 procs for 814 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 = -2172.28062122 -2172.29074162 -2172.29074162 Force two-norm initial, final = 9.37925 1.27958e-06 Force max component initial, final = 5.95215 9.29134e-07 Final line search alpha, max atom move = 1 9.29134e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9884 | 1.9884 | 1.9884 | 0.0 | 64.52 Neigh | 0.72678 | 0.72678 | 0.72678 | 0.0 | 23.58 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 3.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.03 Other | | 0.2473 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 276 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986895 -2172.1168 -2172.1168 226.34197 -1581.3226 1646.9389 613.40957 -2172.1168 0 986900 -2172.1188 -2172.1188 -304.77916 -757.63428 423.10024 -579.80344 -2172.1188 0 987000 -2172.1203 -2172.1203 2.752516 2.7403332 1.8138883 3.7033264 -2172.1203 0 987100 -2172.1203 -2172.1203 0.1217502 0.15162012 0.23065753 -0.017027049 -2172.1203 0 987200 -2172.1203 -2172.1203 0.11567747 0.14458949 0.075842992 0.12659994 -2172.1203 0 987300 -2172.1203 -2172.1203 0.039197884 0.23714128 -0.06898124 -0.050566392 -2172.1203 0 987400 -2172.1203 -2172.1203 0.0052561837 0.032295681 -0.03308165 0.01655452 -2172.1203 0 987500 -2172.1203 -2172.1203 0.0021021892 0.003513365 -0.0049697434 0.0077629461 -2172.1203 0 987600 -2172.1203 -2172.1203 -0.0026437473 -0.0025209205 -0.0027272284 -0.002683093 -2172.1203 0 987700 -2172.1203 -2172.1203 -4.9460643e-05 0.00017964564 0.00036168168 -0.00068970925 -2172.1203 0 987800 -2172.1203 -2172.1203 -1.7843335e-05 2.8737374e-05 -5.1672322e-05 -3.0595057e-05 -2172.1203 0 987895 -2172.1203 -2172.1203 -7.3722932e-07 -1.098514e-06 -5.5509589e-07 -5.5807802e-07 -2172.1203 0 Loop time of 3.04949 on 1 procs for 1000 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 = -2172.1167913 -2172.120317 -2172.120317 Force two-norm initial, final = 8.86296 5.11071e-09 Force max component initial, final = 6.16532 4.11361e-09 Final line search alpha, max atom move = 1 4.11361e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2955 | 2.2955 | 2.2955 | 0.0 | 75.27 Neigh | 0.35169 | 0.35169 | 0.35169 | 0.0 | 11.53 Comm | 0.078518 | 0.078518 | 0.078518 | 0.0 | 2.57 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.04 Other | | 0.3224 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48458 ave 48458 max 48458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48458 Ave neighs/atom = 417.741 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987895 -2171.5545 -2171.5545 747.8741 -1430.172 1693.6236 1980.1707 -2171.5545 0 987900 -2171.5639 -2171.5639 -1947.7609 -4439.6852 -241.73408 -1161.8634 -2171.5639 0 988000 -2171.5751 -2171.5751 7.7229781 56.109397 -57.926033 24.98557 -2171.5751 0 988100 -2171.5753 -2171.5753 3.7522877 -5.1822706 -12.116222 28.555356 -2171.5753 0 988200 -2171.5753 -2171.5753 3.968217 6.6241962 1.0330617 4.2473932 -2171.5753 0 988300 -2171.5754 -2171.5754 0.61382016 1.2440541 0.71397162 -0.11656527 -2171.5754 0 988392 -2171.5754 -2171.5754 -0.017684397 -0.23787066 -0.41346492 0.59828239 -2171.5754 0 Loop time of 2.13812 on 1 procs for 497 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.5545391 -2171.57535174 -2171.57535174 Force two-norm initial, final = 11.2321 0.00288746 Force max component initial, final = 7.41313 0.00223967 Final line search alpha, max atom move = 1 0.00223967 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 57.80 Neigh | 0.67628 | 0.67628 | 0.67628 | 0.0 | 31.63 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 4.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.02 Other | | 0.1206 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 322 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988392 -2170.8158 -2170.8158 1063.9873 -1161.571 1613.8833 2739.6497 -2170.8158 0 988400 -2170.841 -2170.841 99.882483 118.20612 86.233183 95.20815 -2170.841 0 988500 -2170.8514 -2170.8514 -68.797799 67.579949 -205.47896 -68.494389 -2170.8514 0 988600 -2170.8519 -2170.8519 4.334943 22.696121 -15.348004 5.6567112 -2170.8519 0 988700 -2170.852 -2170.852 0.37970046 -0.22698819 0.21685084 1.1492387 -2170.852 0 988800 -2170.852 -2170.852 0.82623089 1.2355128 2.0315577 -0.78837782 -2170.852 0 988900 -2170.852 -2170.852 0.63730398 0.5159529 -0.46663291 1.862592 -2170.852 0 989000 -2170.852 -2170.852 0.016584917 -0.27498481 0.024433183 0.30030638 -2170.852 0 989100 -2170.852 -2170.852 5.4380564e-06 -0.00042635778 -0.00047900354 0.00092167549 -2170.852 0 989200 -2170.852 -2170.852 -3.7874291e-05 0.00056958144 -0.00057807956 -0.00010512476 -2170.852 0 989244 -2170.852 -2170.852 -0.00022702056 -0.0014288339 0.00095475791 -0.00020698566 -2170.852 0 Loop time of 4.02056 on 1 procs for 852 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.81577009 -2170.8519852 -2170.8519852 Force two-norm initial, final = 12.842 6.6278e-06 Force max component initial, final = 10.258 5.3522e-06 Final line search alpha, max atom move = 1 5.3522e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5319 | 2.5319 | 2.5319 | 0.0 | 62.97 Neigh | 0.91276 | 0.91276 | 0.91276 | 0.0 | 22.70 Comm | 0.26179 | 0.26179 | 0.26179 | 0.0 | 6.51 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.03 Other | | 0.3129 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 400 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989244 -2170.0666 -2170.0666 1113.6951 -963.8563 1395.8702 2909.0714 -2170.0666 0 989300 -2170.104 -2170.104 201.91085 399.52734 35.569114 170.63611 -2170.104 0 989400 -2170.1055 -2170.1055 -8.6281496 -32.65426 16.725887 -9.9560752 -2170.1055 0 989500 -2170.1055 -2170.1055 -2.0869325 -2.5950471 -4.6903501 1.0245996 -2170.1055 0 989600 -2170.1055 -2170.1055 -0.62300544 0.40494662 -0.44467574 -1.8292872 -2170.1055 0 989700 -2170.1055 -2170.1055 0.25336463 0.89429966 -0.6206624 0.48645663 -2170.1055 0 989800 -2170.1055 -2170.1055 0.088250614 0.45227541 0.23399688 -0.42152045 -2170.1055 0 989900 -2170.1055 -2170.1055 0.29725518 -0.15439454 0.8575516 0.18860846 -2170.1055 0 990000 -2170.1055 -2170.1055 0.055812236 0.058885507 0.096381354 0.012169848 -2170.1055 0 990037 -2170.1055 -2170.1055 0.031608679 -0.0021744941 0.036023234 0.060977298 -2170.1055 0 Loop time of 3.45385 on 1 procs for 793 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 = -2170.06656972 -2170.10553779 -2170.10553779 Force two-norm initial, final = 12.7925 0.000312793 Force max component initial, final = 10.8948 0.000228355 Final line search alpha, max atom move = 1 0.000228355 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2019 | 2.2019 | 2.2019 | 0.0 | 63.75 Neigh | 0.6928 | 0.6928 | 0.6928 | 0.0 | 20.06 Comm | 0.22831 | 0.22831 | 0.22831 | 0.0 | 6.61 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.50 Other | | 0.3135 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 331 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990037 -2169.4067 -2169.4067 946.15391 -766.20027 1091.203 2513.459 -2169.4067 0 990100 -2169.4358 -2169.4358 12.146244 -3.9668233 25.764221 14.641333 -2169.4358 0 990200 -2169.4372 -2169.4372 26.049174 26.466093 38.66249 13.018939 -2169.4372 0 990300 -2169.4372 -2169.4372 0.91438079 -2.091434 1.9749381 2.8596382 -2169.4372 0 990400 -2169.4372 -2169.4372 -0.51386533 1.1404557 -1.3325209 -1.3495307 -2169.4372 0 990500 -2169.4372 -2169.4372 0.00018040906 -0.12859779 0.15912709 -0.029988074 -2169.4372 0 990600 -2169.4372 -2169.4372 0.078591344 0.12546663 0.033807399 0.076500005 -2169.4372 0 990700 -2169.4372 -2169.4372 -0.091302541 -0.13592232 -0.06801177 -0.069973528 -2169.4372 0 990800 -2169.4372 -2169.4372 -0.014405912 -0.058850061 -0.01107995 0.026712274 -2169.4372 0 990900 -2169.4372 -2169.4372 -0.0036803693 -0.0037128292 -0.0065559209 -0.00077235773 -2169.4372 0 990935 -2169.4372 -2169.4372 0.0030294901 0.0030239279 0.0044756516 0.0015888909 -2169.4372 0 Loop time of 4.16521 on 1 procs for 898 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.40674311 -2169.43718442 -2169.43718442 Force two-norm initial, final = 10.8279 3.64632e-05 Force max component initial, final = 9.41545 1.67683e-05 Final line search alpha, max atom move = 1 1.67683e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9539 | 2.9539 | 2.9539 | 0.0 | 70.92 Neigh | 0.66629 | 0.66629 | 0.66629 | 0.0 | 16.00 Comm | 0.20946 | 0.20946 | 0.20946 | 0.0 | 5.03 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.03 Other | | 0.3341 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 282 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990935 -2168.8862 -2168.8862 751.64219 -550.5124 807.10928 1998.3297 -2168.8862 0 991000 -2168.9049 -2168.9049 33.911735 56.490206 26.443595 18.801403 -2168.9049 0 991100 -2168.9055 -2168.9055 -24.15051 -48.950382 -54.794261 31.293113 -2168.9055 0 991200 -2168.9055 -2168.9055 2.1721444 -0.56593557 2.6621164 4.4202523 -2168.9055 0 991300 -2168.9055 -2168.9055 -0.61507937 -0.62375837 -1.2853109 0.063831191 -2168.9055 0 991400 -2168.9055 -2168.9055 0.72437625 0.62762713 0.73108976 0.81441187 -2168.9055 0 991500 -2168.9055 -2168.9055 0.095739846 -0.22497587 0.43081158 0.081383821 -2168.9055 0 991574 -2168.9055 -2168.9055 0.060676461 0.052417206 0.089290736 0.04032144 -2168.9055 0 Loop time of 3.21457 on 1 procs for 639 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.88621491 -2168.90548278 -2168.90548278 Force two-norm initial, final = 8.46975 0.000417554 Force max component initial, final = 7.48732 0.000334598 Final line search alpha, max atom move = 1 0.000334598 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9291 | 1.9291 | 1.9291 | 0.0 | 60.01 Neigh | 0.92753 | 0.92753 | 0.92753 | 0.0 | 28.85 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 3.89 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.03 Other | | 0.2318 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 332 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991574 -2168.5364 -2168.5364 531.68033 -332.46475 545.11503 1382.3907 -2168.5364 0 991600 -2168.5441 -2168.5441 -197.95958 -304.0351 -131.6777 -158.16593 -2168.5441 0 991700 -2168.5453 -2168.5453 -16.075187 -14.254908 4.3730693 -38.343724 -2168.5453 0 991800 -2168.5454 -2168.5454 0.87842208 0.49667683 0.91707681 1.2215126 -2168.5454 0 991900 -2168.5454 -2168.5454 0.6755927 0.7110594 0.74666067 0.56905803 -2168.5454 0 992000 -2168.5454 -2168.5454 0.031178519 -0.5724783 0.41020415 0.25580971 -2168.5454 0 992100 -2168.5454 -2168.5454 -0.12827691 0.21738225 -0.49468313 -0.10752984 -2168.5454 0 992200 -2168.5454 -2168.5454 -0.012908824 -0.0079268211 -0.0032577966 -0.027541854 -2168.5454 0 992300 -2168.5454 -2168.5454 -0.0037998963 0.043959583 -0.0083206565 -0.047038615 -2168.5454 0 992400 -2168.5454 -2168.5454 -0.0015924103 -0.0029298786 -0.00051530393 -0.0013320484 -2168.5454 0 992500 -2168.5454 -2168.5454 6.2782688e-05 -6.4521699e-05 0.00030333072 -5.0460954e-05 -2168.5454 0 992521 -2168.5454 -2168.5454 2.7929552e-05 1.3243337e-05 3.181633e-05 3.8728988e-05 -2168.5454 0 Loop time of 3.57857 on 1 procs for 947 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.53637814 -2168.54541317 -2168.54541317 Force two-norm initial, final = 5.79685 2.0367e-07 Force max component initial, final = 5.18041 1.45132e-07 Final line search alpha, max atom move = 1 1.45132e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5974 | 2.5974 | 2.5974 | 0.0 | 72.58 Neigh | 0.51741 | 0.51741 | 0.51741 | 0.0 | 14.46 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 3.46 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0041642 | 0.0041642 | 0.0041642 | 0.0 | 0.12 Other | | 0.3354 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992521 -2168.3711 -2168.3711 234.11914 -181.19324 240.27522 643.27545 -2168.3711 0 992600 -2168.3731 -2168.3731 -32.912999 -0.8714158 -52.287004 -45.580577 -2168.3731 0 992700 -2168.3731 -2168.3731 1.4687495 3.1468731 -0.98595181 2.2453271 -2168.3731 0 992800 -2168.3731 -2168.3731 0.2095634 -1.3789221 0.66957895 1.3380334 -2168.3731 0 992900 -2168.3731 -2168.3731 -0.31746227 -0.48894664 -0.20860332 -0.25483684 -2168.3731 0 993000 -2168.3731 -2168.3731 -0.86909829 -2.0712792 -1.8548885 1.3188729 -2168.3731 0 993100 -2168.3731 -2168.3731 0.20764889 0.25170173 0.28316938 0.088075575 -2168.3731 0 993200 -2168.3731 -2168.3731 -0.014661951 0.015146797 -0.0063982018 -0.052734448 -2168.3731 0 993300 -2168.3731 -2168.3731 -0.0019153592 -0.0073777255 -0.0039001911 0.005531839 -2168.3731 0 993319 -2168.3731 -2168.3731 0.033312903 0.13662043 -0.024908152 -0.011773569 -2168.3731 0 Loop time of 3.13322 on 1 procs for 798 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 = -2168.3710801 -2168.37314058 -2168.37314058 Force two-norm initial, final = 2.70599 0.000535777 Force max component initial, final = 2.41092 0.000512075 Final line search alpha, max atom move = 1 0.000512075 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0838 | 2.0838 | 2.0838 | 0.0 | 66.51 Neigh | 0.68142 | 0.68142 | 0.68142 | 0.0 | 21.75 Comm | 0.12144 | 0.12144 | 0.12144 | 0.0 | 3.88 Output | 0.016797 | 0.016797 | 0.016797 | 0.0 | 0.54 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.03 Other | | 0.2288 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 278 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993319 -2168.394 -2168.394 -34.273697 -1.0370918 -28.761617 -73.022381 -2168.394 0 993400 -2168.394 -2168.394 -0.40535578 -0.85439207 3.877482 -4.2391573 -2168.394 0 993500 -2168.394 -2168.394 0.8623395 0.91465054 0.99716799 0.67519998 -2168.394 0 993555 -2168.394 -2168.394 -0.047319407 -0.055916888 -0.045588509 -0.040452824 -2168.394 0 Loop time of 1.29623 on 1 procs for 236 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.39395468 -2168.39397707 -2168.39397707 Force two-norm initial, final = 0.298037 0.000321854 Force max component initial, final = 0.273695 0.00020958 Final line search alpha, max atom move = 1 0.00020958 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75466 | 0.75466 | 0.75466 | 0.0 | 58.22 Neigh | 0.44264 | 0.44264 | 0.44264 | 0.0 | 34.15 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 2.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Other | | 0.06371 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993555 -2168.6042 -2168.6042 -300.24421 175.6712 -292.26749 -784.13635 -2168.6042 0 993600 -2168.607 -2168.607 15.286288 -14.385986 46.954749 13.290101 -2168.607 0 993700 -2168.6072 -2168.6072 -1.7694273 8.2965498 -1.4296153 -12.175216 -2168.6072 0 993800 -2168.6072 -2168.6072 -0.56366997 -0.91179944 0.041072211 -0.82028269 -2168.6072 0 993900 -2168.6072 -2168.6072 0.77984053 0.44638655 1.103587 0.789548 -2168.6072 0 994000 -2168.6072 -2168.6072 0.76762581 1.1753446 -0.024077008 1.1516098 -2168.6072 0 994100 -2168.6072 -2168.6072 -0.014396242 1.2549357 -0.53620368 -0.76192079 -2168.6072 0 994200 -2168.6072 -2168.6072 -0.005345157 -0.037789041 -0.024861722 0.046615292 -2168.6072 0 994300 -2168.6072 -2168.6072 -0.0032336632 -0.002220467 -0.0034265402 -0.0040539823 -2168.6072 0 994400 -2168.6072 -2168.6072 -0.0015369328 -0.0029916362 -0.00061698328 -0.0010021788 -2168.6072 0 994500 -2168.6072 -2168.6072 -0.0027963683 -0.00016486614 -0.0036037236 -0.0046205153 -2168.6072 0 994537 -2168.6072 -2168.6072 0.0073248514 0.0042132009 0.015019986 0.0027413668 -2168.6072 0 Loop time of 4.33227 on 1 procs for 982 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 = -2168.6041987 -2168.60717223 -2168.60717223 Force two-norm initial, final = 3.25496 5.99384e-05 Force max component initial, final = 2.93899 5.62923e-05 Final line search alpha, max atom move = 1 5.62923e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0289 | 3.0289 | 3.0289 | 0.0 | 69.91 Neigh | 0.71293 | 0.71293 | 0.71293 | 0.0 | 16.46 Comm | 0.17214 | 0.17214 | 0.17214 | 0.0 | 3.97 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.03 Other | | 0.4168 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 270 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994537 -2168.9957 -2168.9957 -534.55408 377.17596 -548.96089 -1431.8773 -2168.9957 0 994600 -2169.0055 -2169.0055 37.471122 45.403839 39.765819 27.243707 -2169.0055 0 994700 -2169.006 -2169.006 -10.00237 -20.425004 -23.800862 14.218757 -2169.006 0 994800 -2169.006 -2169.006 2.2771143 -7.8524454 5.8772797 8.8065088 -2169.006 0 994900 -2169.006 -2169.006 -1.0091965 -1.0101007 -0.38313456 -1.6343542 -2169.006 0 995000 -2169.006 -2169.006 -0.87093209 -1.4437041 -0.76044109 -0.4086511 -2169.006 0 995100 -2169.006 -2169.006 -0.024111915 -0.013864897 -0.16620981 0.10773896 -2169.006 0 995200 -2169.006 -2169.006 -0.34053188 -0.34833928 -0.3494769 -0.32377945 -2169.006 0 995300 -2169.006 -2169.006 -0.00060095913 -0.0036349229 -0.0020701688 0.0039022144 -2169.006 0 995400 -2169.006 -2169.006 0.00014821408 0.0027952642 -0.0023790135 2.839155e-05 -2169.006 0 995500 -2169.006 -2169.006 3.3009915e-07 -1.7052588e-06 -6.8855124e-07 3.3841075e-06 -2169.006 0 995600 -2169.006 -2169.006 -7.6811611e-07 -1.1660016e-06 -1.1548339e-06 1.6487158e-08 -2169.006 0 995637 -2169.006 -2169.006 7.87021e-08 6.906946e-08 5.3813257e-08 1.1322358e-07 -2169.006 0 Loop time of 4.34341 on 1 procs for 1100 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 = -2168.99569141 -2169.00597572 -2169.00597572 Force two-norm initial, final = 6.01169 5.73878e-10 Force max component initial, final = 5.36638 4.24348e-10 Final line search alpha, max atom move = 1 4.24348e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7943 | 2.7943 | 2.7943 | 0.0 | 64.33 Neigh | 0.98647 | 0.98647 | 0.98647 | 0.0 | 22.71 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 3.12 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.010934 | 0.010934 | 0.010934 | 0.0 | 0.25 Other | | 0.4157 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 365 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995637 -2169.552 -2169.552 -732.35368 567.97178 -794.35342 -1970.6794 -2169.552 0 995700 -2169.5717 -2169.5717 16.119952 35.169087 1.0317901 12.158978 -2169.5717 0 995800 -2169.5722 -2169.5722 3.3417607 -6.3484847 29.633621 -13.259854 -2169.5722 0 995900 -2169.5723 -2169.5723 -3.9273722 -8.8486226 -7.9732676 5.0397735 -2169.5723 0 996000 -2169.5723 -2169.5723 -1.8701412 2.1918219 -3.9200183 -3.8822273 -2169.5723 0 996100 -2169.5723 -2169.5723 -0.013835382 0.013660701 -0.092035827 0.036868981 -2169.5723 0 996200 -2169.5723 -2169.5723 -0.090107506 -0.2857851 -0.056955556 0.072418136 -2169.5723 0 996300 -2169.5723 -2169.5723 0.061858113 0.010640611 0.045508306 0.12942542 -2169.5723 0 996400 -2169.5723 -2169.5723 -0.0010718829 -0.00070374406 0.00050738114 -0.0030192858 -2169.5723 0 996500 -2169.5723 -2169.5723 2.8769074e-05 -0.00019201563 7.3039983e-05 0.00020528287 -2169.5723 0 996600 -2169.5723 -2169.5723 1.1105694e-05 -0.0001159839 0.00022414224 -7.4841259e-05 -2169.5723 0 996700 -2169.5723 -2169.5723 1.652225e-07 2.5987981e-05 2.060639e-05 -4.6098703e-05 -2169.5723 0 996800 -2169.5723 -2169.5723 4.3415955e-09 5.3114211e-09 -2.264424e-08 3.0357605e-08 -2169.5723 0 996811 -2169.5723 -2169.5723 3.8276983e-10 1.0485727e-09 4.2145597e-09 -4.1148229e-09 -2169.5723 0 Loop time of 3.88954 on 1 procs for 1174 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 = -2169.55200766 -2169.57231014 -2169.57231014 Force two-norm initial, final = 8.3732 1.49887e-10 Force max component initial, final = 7.38475 3.52477e-11 Final line search alpha, max atom move = 1 3.52477e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7748 | 2.7748 | 2.7748 | 0.0 | 71.34 Neigh | 0.57249 | 0.57249 | 0.57249 | 0.0 | 14.72 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 4.38 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.04 Other | | 0.37 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 348 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996811 -2170.2368 -2170.2368 -898.37389 735.97605 -1038.7294 -2392.3683 -2170.2368 0 996900 -2170.2669 -2170.2669 -39.592754 -8.5134034 -7.5063557 -102.7585 -2170.2669 0 997000 -2170.2673 -2170.2673 3.5893884 0.87890125 6.8989156 2.9903484 -2170.2673 0 997100 -2170.2673 -2170.2673 -0.22850922 0.30784192 0.098562033 -1.0919316 -2170.2673 0 997200 -2170.2673 -2170.2673 2.8181357 0.62563129 4.4061837 3.422592 -2170.2673 0 997300 -2170.2673 -2170.2673 -0.0069951252 -0.00071013292 -0.015500777 -0.0047744658 -2170.2673 0 997400 -2170.2673 -2170.2673 0.0041435256 0.034171577 -0.054590533 0.032849534 -2170.2673 0 997500 -2170.2673 -2170.2673 0.00024106523 -0.00123595 0.021809042 -0.019849896 -2170.2673 0 997600 -2170.2673 -2170.2673 0.0005800018 9.9683526e-05 0.00071505227 0.0009252696 -2170.2673 0 997699 -2170.2673 -2170.2673 -0.00026101489 -6.1525318e-05 -0.00035535856 -0.0003661608 -2170.2673 0 Loop time of 2.17382 on 1 procs for 888 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 = -2170.23683064 -2170.26731823 -2170.26731823 Force two-norm initial, final = 10.312 1.96551e-06 Force max component initial, final = 8.96338 1.37194e-06 Final line search alpha, max atom move = 1 1.37194e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 63.62 Neigh | 0.52917 | 0.52917 | 0.52917 | 0.0 | 24.34 Comm | 0.095216 | 0.095216 | 0.095216 | 0.0 | 4.38 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.05 Other | | 0.1652 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 370 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997699 -2170.9883 -2170.9883 -1004.8851 920.4238 -1269.0855 -2665.9936 -2170.9883 0 997700 -2170.9904 -2170.9904 471.3004 1051.7813 236.77857 125.34137 -2170.9904 0 997800 -2171.0243 -2171.0243 -389.77164 -195.8183 -452.04837 -521.44824 -2171.0243 0 997900 -2171.0251 -2171.0251 3.2136357 6.5754134 -0.48788855 3.5533823 -2171.0251 0 998000 -2171.0251 -2171.0251 3.3483026 1.8491986 1.9126661 6.2830431 -2171.0251 0 998100 -2171.0251 -2171.0251 0.14359775 0.63485119 0.13356158 -0.33761952 -2171.0251 0 998200 -2171.0251 -2171.0251 -0.1529184 -1.3427511 0.84210778 0.041888146 -2171.0251 0 998300 -2171.0251 -2171.0251 -0.046609986 -0.056938563 -0.0280305 -0.054860894 -2171.0251 0 998400 -2171.0251 -2171.0251 -0.044893771 0.065894504 -0.075662546 -0.12491327 -2171.0251 0 998500 -2171.0251 -2171.0251 -0.015273503 -0.0099780494 -0.018309796 -0.017532663 -2171.0251 0 998600 -2171.0251 -2171.0251 -0.0015476933 -0.0016302605 -0.00045479257 -0.0025580268 -2171.0251 0 998628 -2171.0251 -2171.0251 -0.00064029423 -0.00048906572 -0.0015237869 9.196987e-05 -2171.0251 0 Loop time of 1.99401 on 1 procs for 929 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 = -2170.9883208 -2171.02506288 -2171.02506288 Force two-norm initial, final = 11.7492 6.12191e-06 Force max component initial, final = 9.98643 5.70713e-06 Final line search alpha, max atom move = 1 5.70713e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 66.45 Neigh | 0.40353 | 0.40353 | 0.40353 | 0.0 | 20.24 Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 4.37 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.06 Other | | 0.1768 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 315 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998628 -2171.7021 -2171.7021 -904.21983 1148.8487 -1463.5953 -2397.9129 -2171.7021 0 998700 -2171.7322 -2171.7322 -27.797952 -46.433904 20.724404 -57.684356 -2171.7322 0 998800 -2171.734 -2171.734 -1.0446265 0.90718491 -6.8443194 2.8032551 -2171.734 0 998900 -2171.7341 -2171.7341 -4.2293579 -10.978877 2.8413925 -4.5505889 -2171.7341 0 999000 -2171.7341 -2171.7341 -0.47069129 -0.94879573 0.088273353 -0.55155148 -2171.7341 0 999100 -2171.7341 -2171.7341 -0.10269692 -0.076345962 -0.12825402 -0.10349078 -2171.7341 0 999200 -2171.7341 -2171.7341 -0.11301944 -0.11931758 0.059780087 -0.27952082 -2171.7341 0 999300 -2171.7341 -2171.7341 -0.080247571 -0.11563564 -0.070476287 -0.054630784 -2171.7341 0 999400 -2171.7341 -2171.7341 0.0029791618 -0.0098430216 -0.0070599929 0.0258405 -2171.7341 0 999500 -2171.7341 -2171.7341 0.0013466443 0.0017060883 0.0014710742 0.00086277039 -2171.7341 0 999600 -2171.7341 -2171.7341 0.00014842797 0.00027981245 0.00084650238 -0.00068103091 -2171.7341 0 999700 -2171.7341 -2171.7341 0.00025262536 0.00027490931 0.00019531653 0.00028765024 -2171.7341 0 999729 -2171.7341 -2171.7341 8.4777166e-06 5.9707201e-06 1.0831662e-05 8.6307674e-06 -2171.7341 0 Loop time of 4.05695 on 1 procs for 1101 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 = -2171.702118 -2171.73407923 -2171.73407923 Force two-norm initial, final = 11.5129 5.9892e-08 Force max component initial, final = 8.98014 4.05623e-08 Final line search alpha, max atom move = 1 4.05623e-08 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7885 | 2.7885 | 2.7885 | 0.0 | 68.73 Neigh | 0.6854 | 0.6854 | 0.6854 | 0.0 | 16.89 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 4.04 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.03 Other | | 0.4174 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 353 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999729 -2172.2129 -2172.2129 -634.52877 1371.1284 -1588.9762 -1685.7385 -2172.2129 0 999800 -2172.229 -2172.229 25.260716 48.95849 12.953923 13.869737 -2172.229 0 999900 -2172.2295 -2172.2295 -7.3605281 -21.941674 6.4476339 -6.5875446 -2172.2295 0 1000000 -2172.2295 -2172.2295 -0.13918247 -1.9976002 0.46693129 1.1131216 -2172.2295 0 1000100 -2172.2295 -2172.2295 0.14889652 -0.1618265 0.71320042 -0.10468436 -2172.2295 0 1000200 -2172.2295 -2172.2295 0.049479002 -0.13398304 0.13175715 0.1506629 -2172.2295 0 1000300 -2172.2295 -2172.2295 -0.010236317 0.06556707 0.014280317 -0.11055634 -2172.2295 0 1000400 -2172.2295 -2172.2295 -0.0091037972 -0.14821707 -0.056942791 0.17784847 -2172.2295 0 1000500 -2172.2295 -2172.2295 0.0028059812 -0.0018618839 -0.0031541888 0.013434016 -2172.2295 0 1000600 -2172.2295 -2172.2295 0.0009209623 -0.0005755336 0.0026130167 0.00072540376 -2172.2295 0 1000700 -2172.2295 -2172.2295 0.01016311 0.0088535953 0.0022877898 0.019347944 -2172.2295 0 1000800 -2172.2295 -2172.2295 0.0047496275 0.0063119908 0.003050394 0.0048864976 -2172.2295 0 1000900 -2172.2295 -2172.2295 -1.4387327e-06 -1.4535482e-06 1.7492339e-07 -3.0375734e-06 -2172.2295 0 1001000 -2172.2295 -2172.2295 2.2435798e-06 3.4991318e-06 -3.8823288e-06 7.1139366e-06 -2172.2295 0 1001100 -2172.2295 -2172.2295 5.002737e-08 1.1904125e-07 2.5371671e-07 -2.2267585e-07 -2172.2295 0 1001135 -2172.2295 -2172.2295 1.0653488e-08 -5.5185077e-08 -1.5771835e-07 2.4486389e-07 -2172.2295 0 Loop time of 4.3058 on 1 procs for 1406 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 = -2172.21290554 -2172.2295473 -2172.2295473 Force two-norm initial, final = 10.1621 1.11181e-09 Force max component initial, final = 6.31175 9.16862e-10 Final line search alpha, max atom move = 1 9.16862e-10 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2611 | 3.2611 | 3.2611 | 0.0 | 75.74 Neigh | 0.42782 | 0.42782 | 0.42782 | 0.0 | 9.94 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 3.84 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.04 Other | | 0.4493 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 282 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001135 -2172.3143 -2172.3143 -109.07001 1575.5211 -1600.5483 -302.18276 -2172.3143 0 1001200 -2172.3163 -2172.3163 -2.9445953 19.304561 12.017765 -40.156112 -2172.3163 0 1001300 -2172.3164 -2172.3164 0.26611474 3.2441951 0.91533567 -3.3611865 -2172.3164 0 1001400 -2172.3164 -2172.3164 -2.7526866 -3.580932 -1.3579842 -3.3191438 -2172.3164 0 1001500 -2172.3164 -2172.3164 -0.020854225 -0.15497531 0.39449495 -0.30208232 -2172.3164 0 1001600 -2172.3164 -2172.3164 -0.026867133 -0.017305158 -0.038834991 -0.02446125 -2172.3164 0 1001700 -2172.3164 -2172.3164 -0.079383254 -0.18487844 0.0050854387 -0.058356761 -2172.3164 0 1001800 -2172.3164 -2172.3164 -0.013560505 -0.023113579 0.004728874 -0.022296811 -2172.3164 0 1001900 -2172.3164 -2172.3164 -0.013035196 -0.017395185 -0.019404066 -0.002306339 -2172.3164 0 1002000 -2172.3164 -2172.3164 9.5111962e-05 1.7997244e-05 0.00016091478 0.00010642387 -2172.3164 0 1002076 -2172.3164 -2172.3164 3.871928e-07 -2.9914928e-06 6.7501667e-07 3.4780545e-06 -2172.3164 0 Loop time of 2.78307 on 1 procs for 941 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.31428909 -2172.3163654 -2172.3163654 Force two-norm initial, final = 8.48687 1.80221e-08 Force max component initial, final = 5.99194 1.30208e-08 Final line search alpha, max atom move = 1 1.30208e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9826 | 1.9826 | 1.9826 | 0.0 | 71.24 Neigh | 0.37955 | 0.37955 | 0.37955 | 0.0 | 13.64 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 4.35 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.04 Other | | 0.2985 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 204 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002076 -2171.8232 -2171.8232 644.414 1676.6834 -1471.0525 1727.6111 -2171.8232 0 1002100 -2171.8379 -2171.8379 54.150921 56.369081 75.839599 30.244081 -2171.8379 0 1002200 -2171.8395 -2171.8395 -43.61049 -40.268139 -73.086418 -17.476912 -2171.8395 0 1002300 -2171.8395 -2171.8395 -2.345775 -1.0349917 -13.606784 7.6044505 -2171.8395 0 1002400 -2171.8396 -2171.8396 0.11409759 -1.8106848 2.7278627 -0.57488508 -2171.8396 0 1002500 -2171.8396 -2171.8396 0.17993017 -1.4269967 1.0175312 0.94925606 -2171.8396 0 1002600 -2171.8396 -2171.8396 -0.0059796351 -0.07527477 -0.096865425 0.15420129 -2171.8396 0 1002700 -2171.8396 -2171.8396 -0.0080802829 -0.0078633259 0.032616457 -0.04899398 -2171.8396 0 1002800 -2171.8396 -2171.8396 0.00035643104 0.00024993292 0.00058271204 0.00023664818 -2171.8396 0 1002900 -2171.8396 -2171.8396 2.3759548e-06 2.8148162e-06 2.2118101e-06 2.101238e-06 -2171.8396 0 1002944 -2171.8396 -2171.8396 1.0090375e-06 1.7419498e-07 9.0826011e-07 1.9446574e-06 -2171.8396 0 Loop time of 2.46328 on 1 procs for 868 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 = -2171.82321309 -2171.83956325 -2171.83956325 Force two-norm initial, final = 10.646 8.10869e-09 Force max component initial, final = 6.46747 7.27966e-09 Final line search alpha, max atom move = 1 7.27966e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 64.68 Neigh | 0.59787 | 0.59787 | 0.59787 | 0.0 | 24.27 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 3.24 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.1913 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 326 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002944 -2170.6949 -2170.6949 1496.4899 1622.9108 -1206.7817 4073.3406 -2170.6949 0 1003000 -2170.7705 -2170.7705 -61.808725 25.581842 -426.98345 215.97543 -2170.7705 0 1003100 -2170.774 -2170.774 -20.262003 -24.775678 -12.66501 -23.345321 -2170.774 0 1003200 -2170.774 -2170.774 1.3193672 8.0863942 -0.87179088 -3.2565018 -2170.774 0 1003300 -2170.7741 -2170.7741 -0.17589197 0.13730366 0.24600815 -0.91098771 -2170.7741 0 1003400 -2170.7741 -2170.7741 -0.25170795 1.3433226 -2.6722049 0.57375837 -2170.7741 0 1003500 -2170.7741 -2170.7741 -0.32223843 0.39765518 -0.44197132 -0.92239916 -2170.7741 0 1003600 -2170.7741 -2170.7741 -0.02174016 -0.18285507 0.036978209 0.080656381 -2170.7741 0 1003700 -2170.7741 -2170.7741 -0.1590311 -0.19544767 -0.11046179 -0.17118383 -2170.7741 0 1003754 -2170.7741 -2170.7741 -0.0030639787 -0.0068390737 -0.0069504462 0.0045975837 -2170.7741 0 Loop time of 1.89855 on 1 procs for 810 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 = -2170.69489441 -2170.77405622 -2170.77405622 Force two-norm initial, final = 17.3134 0.000103105 Force max component initial, final = 15.251 2.60365e-05 Final line search alpha, max atom move = 1 2.60365e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 60.59 Neigh | 0.50654 | 0.50654 | 0.50654 | 0.0 | 26.68 Comm | 0.09283 | 0.09283 | 0.09283 | 0.0 | 4.89 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.1478 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 403 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003754 -2169.0781 -2169.0781 2239.8858 1382.9678 -880.89352 6217.583 -2169.0781 0 1003800 -2169.2354 -2169.2354 279.4519 858.64508 -569.14589 548.8565 -2169.2354 0 1003900 -2169.2462 -2169.2462 -74.012149 -93.324227 -128.62018 -0.092037759 -2169.2462 0 1004000 -2169.2477 -2169.2477 9.572715 5.037759 0.80881745 22.871568 -2169.2477 0 1004100 -2169.2477 -2169.2477 -7.6743944 -1.6903308 -10.030192 -11.30266 -2169.2477 0 1004200 -2169.2477 -2169.2477 0.52896696 1.0848111 1.4213092 -0.91921938 -2169.2477 0 1004300 -2169.2477 -2169.2477 -0.47608956 -0.99777455 0.45602216 -0.88651627 -2169.2477 0 1004400 -2169.2478 -2169.2478 1.4730214 0.98141717 1.3516023 2.0860449 -2169.2478 0 1004500 -2169.2478 -2169.2478 0.11935651 0.41333026 0.2386929 -0.29395363 -2169.2478 0 1004600 -2169.2478 -2169.2478 -0.20922159 -0.027103167 -0.058383575 -0.54217801 -2169.2478 0 1004700 -2169.2478 -2169.2478 -0.0016081292 -0.015903944 -0.0078938898 0.018973446 -2169.2478 0 1004771 -2169.2478 -2169.2478 -0.060623185 -0.08665378 -0.023482862 -0.071732912 -2169.2478 0 Loop time of 1.91146 on 1 procs for 1017 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 = -2169.07810726 -2169.24775052 -2169.24775052 Force two-norm initial, final = 24.5378 0.000483973 Force max component initial, final = 23.2864 0.000324693 Final line search alpha, max atom move = 1 0.000324693 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 62.28 Neigh | 0.46497 | 0.46497 | 0.46497 | 0.0 | 24.33 Comm | 0.096339 | 0.096339 | 0.096339 | 0.0 | 5.04 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.05 Other | | 0.1584 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 440 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004771 -2167.2267 -2167.2267 2679.0044 1005.5802 -584.53141 7615.9646 -2167.2267 0 1004800 -2167.4428 -2167.4428 767.32884 -94.04218 896.65832 1499.3704 -2167.4428 0 1004900 -2167.4661 -2167.4661 23.174129 -33.941314 41.971167 61.492534 -2167.4661 0 1005000 -2167.468 -2167.468 -0.92703172 -0.44378264 3.6096534 -5.9469659 -2167.468 0 1005100 -2167.4683 -2167.4683 -1.7696204 0.086515499 -2.3323913 -3.0629854 -2167.4683 0 1005200 -2167.4683 -2167.4683 -0.48464617 -1.8450314 -1.1065682 1.4976611 -2167.4683 0 1005300 -2167.4683 -2167.4683 0.43061947 -1.5677005 2.4156142 0.44394471 -2167.4683 0 1005400 -2167.4683 -2167.4683 -0.015675486 0.1569227 -0.7496907 0.54574155 -2167.4683 0 1005500 -2167.4683 -2167.4683 0.01236335 0.0080381424 0.050547563 -0.021495655 -2167.4683 0 1005600 -2167.4683 -2167.4683 -0.00077645156 -0.0033353279 0.0024797437 -0.0014737705 -2167.4683 0 1005700 -2167.4683 -2167.4683 -5.4751741e-05 -2.1122191e-05 -7.1402426e-05 -7.1730604e-05 -2167.4683 0 1005800 -2167.4683 -2167.4683 -1.3306683e-06 -9.0180021e-07 -2.0461633e-06 -1.0440415e-06 -2167.4683 0 1005802 -2167.4683 -2167.4683 -1.0709186e-06 -6.2685101e-06 7.4808223e-06 -4.4250678e-06 -2167.4683 0 Loop time of 2.1902 on 1 procs for 1031 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 = -2167.22671108 -2167.46827478 -2167.46827478 Force two-norm initial, final = 29.4228 4.0996e-08 Force max component initial, final = 28.5369 2.80475e-08 Final line search alpha, max atom move = 1 2.80475e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 64.05 Neigh | 0.54153 | 0.54153 | 0.54153 | 0.0 | 24.73 Comm | 0.081596 | 0.081596 | 0.081596 | 0.0 | 3.73 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.05 Other | | 0.1629 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 490 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005802 -2165.359 -2165.359 2819.2162 628.74655 -352.423 8181.3252 -2165.359 0 1005900 -2165.6254 -2165.6254 -15.690183 20.480972 91.007192 -158.55871 -2165.6254 0 1006000 -2165.6284 -2165.6284 -22.862588 -24.135273 -11.989646 -32.462846 -2165.6284 0 1006100 -2165.6284 -2165.6284 -4.0822117 0.069662342 -6.9159588 -5.4003386 -2165.6284 0 1006200 -2165.6285 -2165.6285 1.1464408 1.0180795 2.4714066 -0.050163747 -2165.6285 0 1006300 -2165.6285 -2165.6285 0.25930682 0.47250763 -0.40033625 0.70574908 -2165.6285 0 1006400 -2165.6285 -2165.6285 -0.50167455 -0.94800898 -1.0342114 0.47719673 -2165.6285 0 1006500 -2165.6285 -2165.6285 -0.0082298872 -0.0035218278 0.029083454 -0.050251288 -2165.6285 0 1006600 -2165.6285 -2165.6285 0.0071021034 0.078289474 -0.043547786 -0.013435378 -2165.6285 0 1006700 -2165.6285 -2165.6285 0.038878571 0.10269581 -0.02844328 0.042383178 -2165.6285 0 1006800 -2165.6285 -2165.6285 -0.22489691 -0.19465518 -0.2492424 -0.23079314 -2165.6285 0 1006875 -2165.6285 -2165.6285 -0.37023512 -0.50280772 -0.14343136 -0.46446628 -2165.6285 0 Loop time of 3.77094 on 1 procs for 1073 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.35895018 -2165.62847528 -2165.62847528 Force two-norm initial, final = 31.3762 0.00263486 Force max component initial, final = 30.6729 0.00188651 Final line search alpha, max atom move = 1 0.00188651 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6679 | 2.6679 | 2.6679 | 0.0 | 70.75 Neigh | 0.61656 | 0.61656 | 0.61656 | 0.0 | 16.35 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 3.74 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.03 Other | | 0.3439 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 450 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006875 -2163.6059 -2163.6059 2700.5318 228.8055 -197.50745 8070.2975 -2163.6059 0 1006900 -2163.834 -2163.834 -748.09454 -2080.6486 -142.0032 -21.631824 -2163.834 0 1007000 -2163.8629 -2163.8629 89.605177 77.986421 336.58591 -145.7568 -2163.8629 0 1007100 -2163.8634 -2163.8634 2.4443868 0.5810704 3.8885562 2.8635337 -2163.8634 0 1007200 -2163.8634 -2163.8634 -2.8614734 -8.6324232 -0.61267518 0.66067819 -2163.8634 0 1007300 -2163.8635 -2163.8635 -0.47587215 -0.84032302 -0.43561558 -0.15167784 -2163.8635 0 1007400 -2163.8635 -2163.8635 -0.29188087 -0.22459148 -0.14263368 -0.50841745 -2163.8635 0 1007500 -2163.8635 -2163.8635 -0.17035801 -0.09904472 0.017323081 -0.42935239 -2163.8635 0 1007600 -2163.8635 -2163.8635 -0.012727114 0.032272295 -0.045587295 -0.024866341 -2163.8635 0 1007700 -2163.8635 -2163.8635 0.00080628397 -0.0020834582 0.0022970748 0.0022052352 -2163.8635 0 1007800 -2163.8635 -2163.8635 0.00038061154 0.0007058915 0.00031001493 0.00012592819 -2163.8635 0 1007900 -2163.8635 -2163.8635 4.0349323e-05 2.5352075e-05 9.3771541e-05 1.9243522e-06 -2163.8635 0 1008000 -2163.8635 -2163.8635 5.4358539e-08 2.4881369e-07 2.6342611e-07 -3.4916418e-07 -2163.8635 0 1008014 -2163.8635 -2163.8635 -2.0063303e-08 2.0000453e-07 2.3848851e-07 -4.9868295e-07 -2163.8635 0 Loop time of 3.98194 on 1 procs for 1139 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 = -2163.6059315 -2163.86346134 -2163.86346134 Force two-norm initial, final = 30.8608 2.30277e-09 Force max component initial, final = 30.2758 1.87069e-09 Final line search alpha, max atom move = 1 1.87069e-09 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.771 | 2.771 | 2.771 | 0.0 | 69.59 Neigh | 0.64247 | 0.64247 | 0.64247 | 0.0 | 16.13 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 2.98 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.04 Other | | 0.4482 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 364 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008014 -2162.0236 -2162.0236 2507.3502 18.192585 -92.888875 7596.747 -2162.0236 0 1008100 -2162.2455 -2162.2455 -21.084215 -9.1324993 10.98569 -65.105837 -2162.2455 0 1008200 -2162.2485 -2162.2485 6.7604853 12.186513 -0.55933373 8.6542763 -2162.2485 0 1008300 -2162.2485 -2162.2485 -1.1567509 -12.298356 -8.6684996 17.496602 -2162.2485 0 1008400 -2162.2486 -2162.2486 4.1671462 1.9011423 11.722096 -1.1217994 -2162.2486 0 1008500 -2162.2486 -2162.2486 0.058302721 0.01608643 0.045855102 0.11296663 -2162.2486 0 1008600 -2162.2486 -2162.2486 0.0015546257 0.003164432 -0.0039087688 0.0054082141 -2162.2486 0 1008700 -2162.2486 -2162.2486 0.0011838826 0.0042889808 0.003670714 -0.0044080471 -2162.2486 0 1008800 -2162.2486 -2162.2486 1.6496264e-06 1.8083794e-06 1.5603018e-06 1.580198e-06 -2162.2486 0 1008845 -2162.2486 -2162.2486 3.9478317e-06 6.113524e-06 2.7282691e-06 3.0017021e-06 -2162.2486 0 Loop time of 1.85638 on 1 procs for 831 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 = -2162.02358955 -2162.24856252 -2162.24856252 Force two-norm initial, final = 29.0316 2.76218e-08 Force max component initial, final = 28.5173 2.29658e-08 Final line search alpha, max atom move = 1 2.29658e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 61.11 Neigh | 0.44407 | 0.44407 | 0.44407 | 0.0 | 23.92 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 6.84 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1499 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 377 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008845 -2160.6354 -2160.6354 2242.7599 -125.66031 -34.715728 6888.6556 -2160.6354 0 1008900 -2160.8069 -2160.8069 -1082.5508 -1493.8381 -1610.1475 -143.66672 -2160.8069 0 1009000 -2160.8186 -2160.8186 -186.93177 -272.72805 -96.690961 -191.37631 -2160.8186 0 1009100 -2160.8195 -2160.8195 -6.2990745 18.325664 -26.854238 -10.36865 -2160.8195 0 1009200 -2160.8195 -2160.8195 -0.25294039 -0.027822869 -0.12371086 -0.60728745 -2160.8195 0 1009300 -2160.8195 -2160.8195 -2.1818813 -4.0287295 -0.13635547 -2.3805589 -2160.8195 0 1009400 -2160.8195 -2160.8195 0.37484443 -1.5852441 1.107304 1.6024735 -2160.8195 0 1009500 -2160.8195 -2160.8195 0.055318135 0.61149943 -0.71759431 0.27204928 -2160.8195 0 1009600 -2160.8195 -2160.8195 0.035880956 0.13358907 -0.44043708 0.41449088 -2160.8195 0 1009700 -2160.8195 -2160.8195 -0.0024018227 -0.0035653574 -0.0047650857 0.0011249748 -2160.8195 0 1009800 -2160.8195 -2160.8195 -0.0043896056 -0.0026518461 -0.0037497083 -0.0067672625 -2160.8195 0 1009900 -2160.8195 -2160.8195 6.9527258e-06 0.00017797778 5.7029522e-06 -0.00016282255 -2160.8195 0 1009952 -2160.8195 -2160.8195 6.0009116e-07 3.9189116e-07 1.1337839e-06 2.7459845e-07 -2160.8195 0 Loop time of 3.05237 on 1 procs for 1107 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 = -2160.63539465 -2160.81950817 -2160.81950817 Force two-norm initial, final = 26.3272 2.75377e-08 Force max component initial, final = 25.875 5.68014e-09 Final line search alpha, max atom move = 1 5.68014e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1407 | 2.1407 | 2.1407 | 0.0 | 70.13 Neigh | 0.50701 | 0.50701 | 0.50701 | 0.0 | 16.61 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 3.65 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.04 Other | | 0.2917 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 453 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009952 -2160.7655 -2160.7655 75.7721 18.020035 -27.994771 237.29103 -2160.7655 0 1010000 -2160.7657 -2160.7657 -2.5059902 0.25901278 -4.1781168 -3.5988666 -2160.7657 0 1010100 -2160.7657 -2160.7657 -1.2365365 -1.6918605 4.9756333 -6.9933824 -2160.7657 0 1010200 -2160.7657 -2160.7657 0.10421207 -0.0052978758 0.37484668 -0.05691259 -2160.7657 0 1010300 -2160.7657 -2160.7657 0.10275451 -0.22576682 0.2533924 0.28063797 -2160.7657 0 1010400 -2160.7657 -2160.7657 0.03515892 0.031418324 -0.011163758 0.085222193 -2160.7657 0 1010500 -2160.7657 -2160.7657 -0.0045600465 -0.00026966581 -0.0026314888 -0.010778985 -2160.7657 0 1010600 -2160.7657 -2160.7657 -0.0047580237 -0.0048680632 -0.0027738204 -0.0066321876 -2160.7657 0 1010693 -2160.7657 -2160.7657 -0.00090764441 -0.0009516352 -0.00088455859 -0.00088673945 -2160.7657 0 Loop time of 1.91496 on 1 procs for 741 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 = -2160.76545641 -2160.76570629 -2160.76570629 Force two-norm initial, final = 0.915458 5.91984e-06 Force max component initial, final = 0.891819 3.57664e-06 Final line search alpha, max atom move = 1 3.57664e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 79.77 Neigh | 0.13673 | 0.13673 | 0.13673 | 0.0 | 7.14 Comm | 0.092829 | 0.092829 | 0.092829 | 0.0 | 4.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.04 Other | | 0.1569 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010693 -2159.3918 -2159.3918 1944.3656 -214.00496 -11.677497 6058.7791 -2159.3918 0 1010700 -2159.4888 -2159.4888 276.21568 46.32344 -6.2173762 788.54096 -2159.4888 0 1010800 -2159.5319 -2159.5319 111.46481 118.29319 90.677256 125.42399 -2159.5319 0 1010900 -2159.5339 -2159.5339 0.73434963 2.8618935 -10.627725 9.9688802 -2159.5339 0 1011000 -2159.5339 -2159.5339 -2.2206193 -0.92023871 -3.9676605 -1.7739588 -2159.5339 0 1011100 -2159.5339 -2159.5339 0.53411964 0.56572814 0.6477962 0.38883457 -2159.5339 0 1011200 -2159.5339 -2159.5339 -0.46387147 -0.82564515 0.10142241 -0.66739168 -2159.5339 0 1011300 -2159.534 -2159.534 0.094470718 0.22297188 -0.23031473 0.29075501 -2159.534 0 1011400 -2159.534 -2159.534 -0.46654596 -0.24694752 -0.72237202 -0.43031835 -2159.534 0 1011500 -2159.534 -2159.534 -0.21609307 -0.30143885 -0.10667583 -0.24016453 -2159.534 0 1011600 -2159.534 -2159.534 -0.013186618 0.019528906 -0.073902851 0.01481409 -2159.534 0 1011630 -2159.534 -2159.534 -0.0083065118 0.025435985 0.0089722175 -0.059327738 -2159.534 0 Loop time of 2.61369 on 1 procs for 937 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 = -2159.3917868 -2159.53395067 -2159.53395067 Force two-norm initial, final = 23.166 0.00029724 Force max component initial, final = 22.7714 0.000222977 Final line search alpha, max atom move = 1 0.000222977 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5648 | 1.5648 | 1.5648 | 0.0 | 59.87 Neigh | 0.75067 | 0.75067 | 0.75067 | 0.0 | 28.72 Comm | 0.12087 | 0.12087 | 0.12087 | 0.0 | 4.62 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.04 Other | | 0.1761 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 431 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011630 -2158.3913 -2158.3913 1631.0442 -276.1979 18.613001 5150.7175 -2158.3913 0 1011700 -2158.4924 -2158.4924 -39.424927 -13.124336 -118.05323 12.902782 -2158.4924 0 1011800 -2158.4952 -2158.4952 4.3037377 13.512138 21.488435 -22.08936 -2158.4952 0 1011900 -2158.4952 -2158.4952 0.47370801 0.048193954 2.1533569 -0.78042681 -2158.4952 0 1012000 -2158.4953 -2158.4953 -0.50091874 -0.8914417 -0.60553069 -0.0057838368 -2158.4953 0 1012100 -2158.4953 -2158.4953 -0.14213759 0.23158309 -0.12629183 -0.53170403 -2158.4953 0 1012200 -2158.4953 -2158.4953 -1.2779094 -0.58386461 -2.8483188 -0.40154468 -2158.4953 0 1012300 -2158.4953 -2158.4953 -0.072031606 -0.052710407 -0.074706307 -0.088678102 -2158.4953 0 1012400 -2158.4953 -2158.4953 0.0037322558 -0.0071816366 0.016537231 0.001841173 -2158.4953 0 1012500 -2158.4953 -2158.4953 0.0038807914 -0.019097403 0.013520772 0.017219006 -2158.4953 0 1012569 -2158.4953 -2158.4953 0.02691103 0.025403976 0.031568963 0.02376015 -2158.4953 0 Loop time of 2.79514 on 1 procs for 939 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 = -2158.39125257 -2158.49527657 -2158.49527657 Force two-norm initial, final = 19.7135 0.000178344 Force max component initial, final = 19.3685 0.000118758 Final line search alpha, max atom move = 1 0.000118758 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.722 | 1.722 | 1.722 | 0.0 | 61.61 Neigh | 0.66902 | 0.66902 | 0.66902 | 0.0 | 23.94 Comm | 0.12682 | 0.12682 | 0.12682 | 0.0 | 4.54 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.04 Other | | 0.2759 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 428 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012569 -2157.568 -2157.568 1334.8201 -277.85706 14.000256 4268.317 -2157.568 0 1012600 -2157.6327 -2157.6327 -339.17231 -247.17689 -492.8852 -277.45485 -2157.6327 0 1012700 -2157.6395 -2157.6395 -46.706674 34.718733 -167.71873 -7.1200217 -2157.6395 0 1012800 -2157.6402 -2157.6402 1.040983 -3.1648494 6.0209868 0.26681148 -2157.6402 0 1012900 -2157.6402 -2157.6402 -3.9460424 0.89416633 -4.3887424 -8.3435513 -2157.6402 0 1013000 -2157.6402 -2157.6402 9.8707468 10.242047 12.049682 7.3205119 -2157.6402 0 1013100 -2157.6402 -2157.6402 -0.96685178 -1.1226992 -0.99583358 -0.78202258 -2157.6402 0 1013200 -2157.6402 -2157.6402 0.36410468 0.03052332 0.66546154 0.39632918 -2157.6402 0 1013300 -2157.6402 -2157.6402 0.85992846 0.71696608 0.94982568 0.91299364 -2157.6402 0 1013400 -2157.6402 -2157.6402 0.00066072974 0.00039413063 0.00048347075 0.0011045878 -2157.6402 0 1013449 -2157.6402 -2157.6402 0.00029874178 0.0008466836 0.00041771542 -0.00036817367 -2157.6402 0 Loop time of 2.90633 on 1 procs for 880 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 = -2157.56800429 -2157.64021168 -2157.64021168 Force two-norm initial, final = 16.3486 4.4718e-06 Force max component initial, final = 16.0576 3.1866e-06 Final line search alpha, max atom move = 1 3.1866e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8802 | 1.8802 | 1.8802 | 0.0 | 64.69 Neigh | 0.58421 | 0.58421 | 0.58421 | 0.0 | 20.10 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 5.32 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.04 Other | | 0.2862 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 419 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013449 -2156.9132 -2156.9132 1034.5922 -295.23852 2.4695796 3396.5457 -2156.9132 0 1013500 -2156.9573 -2156.9573 39.123936 122.66698 -64.912597 59.617428 -2156.9573 0 1013600 -2156.9594 -2156.9594 0.30293047 -13.29687 -3.1051679 17.310829 -2156.9594 0 1013700 -2156.9596 -2156.9596 44.186648 31.554986 61.309045 39.695913 -2156.9596 0 1013800 -2156.9596 -2156.9596 -0.19721217 -0.81277401 0.46123296 -0.24009547 -2156.9596 0 1013900 -2156.9596 -2156.9596 -0.45993372 -1.2161685 0.81793759 -0.98157029 -2156.9596 0 1014000 -2156.9596 -2156.9596 0.37976099 0.61871389 0.38610911 0.13445998 -2156.9596 0 1014100 -2156.9596 -2156.9596 -0.27946276 -0.26372778 -0.44081016 -0.13385035 -2156.9596 0 1014200 -2156.9596 -2156.9596 -0.037054278 -0.0056502641 -0.034189005 -0.071323564 -2156.9596 0 1014300 -2156.9596 -2156.9596 -0.025797615 0.0055830542 -0.092402179 0.0094262804 -2156.9596 0 1014355 -2156.9596 -2156.9596 0.064187783 0.032724748 0.061999397 0.097839205 -2156.9596 0 Loop time of 2.90391 on 1 procs for 906 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.91316401 -2156.95964508 -2156.95964508 Force two-norm initial, final = 13.0326 0.000517997 Force max component initial, final = 12.7829 0.000368217 Final line search alpha, max atom move = 1 0.000368217 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.788 | 1.788 | 1.788 | 0.0 | 61.57 Neigh | 0.71152 | 0.71152 | 0.71152 | 0.0 | 24.50 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 3.74 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.016708 | 0.016708 | 0.016708 | 0.0 | 0.58 Other | | 0.2788 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 326 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014355 -2156.4162 -2156.4162 797.49603 -205.46253 11.890731 2586.0599 -2156.4162 0 1014400 -2156.4417 -2156.4417 -10.87559 -170.75189 46.417312 91.70781 -2156.4417 0 1014500 -2156.4433 -2156.4433 -1.2230684 14.392531 -0.33261983 -17.729116 -2156.4433 0 1014600 -2156.4434 -2156.4434 -5.840844 -7.8434388 -5.0445089 -4.6345843 -2156.4434 0 1014700 -2156.4434 -2156.4434 -4.2838989 -4.2195882 -2.7347625 -5.8973461 -2156.4434 0 1014800 -2156.4435 -2156.4435 0.44171484 2.4031568 -1.0687526 -0.0092596181 -2156.4435 0 1014900 -2156.4435 -2156.4435 0.17347509 0.70872525 -0.06455743 -0.12374254 -2156.4435 0 1015000 -2156.4435 -2156.4435 0.14514982 0.56207609 0.041589927 -0.16821655 -2156.4435 0 1015100 -2156.4435 -2156.4435 0.0028704688 -0.19629018 0.24574721 -0.040845627 -2156.4435 0 1015200 -2156.4435 -2156.4435 -0.06712414 -0.0041024383 0.13035727 -0.32762725 -2156.4435 0 1015300 -2156.4435 -2156.4435 -0.0027383518 -0.001525441 -0.0025444954 -0.0041451192 -2156.4435 0 1015400 -2156.4435 -2156.4435 -3.4121139e-05 1.1419476e-05 -5.5370253e-05 -5.8412639e-05 -2156.4435 0 1015500 -2156.4435 -2156.4435 2.2825651e-07 2.2767837e-07 2.5731151e-07 1.9977964e-07 -2156.4435 0 1015527 -2156.4435 -2156.4435 -3.4954105e-07 -1.3097199e-06 7.2084227e-07 -4.5974555e-07 -2156.4435 0 Loop time of 2.73303 on 1 procs for 1172 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 = -2156.41622077 -2156.44345114 -2156.44345114 Force two-norm initial, final = 9.91681 5.93886e-09 Force max component initial, final = 9.73558 4.9319e-09 Final line search alpha, max atom move = 1 4.9319e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9339 | 1.9339 | 1.9339 | 0.0 | 70.76 Neigh | 0.41926 | 0.41926 | 0.41926 | 0.0 | 15.34 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 3.68 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.05 Other | | 0.2778 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 402 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015527 -2156.0706 -2156.0706 536.7542 -164.49968 14.787043 1759.9752 -2156.0706 0 1015600 -2156.0833 -2156.0833 0.62856048 -5.8140471 -2.4887918 10.18852 -2156.0833 0 1015700 -2156.0837 -2156.0837 -15.156655 -13.501305 -13.811677 -18.156983 -2156.0837 0 1015800 -2156.0837 -2156.0837 0.11396889 0.27082702 0.29965276 -0.2285731 -2156.0837 0 1015900 -2156.0837 -2156.0837 0.94609617 0.99342275 -3.3625158 5.2073816 -2156.0837 0 1016000 -2156.0837 -2156.0837 -1.4869455 -1.2922621 1.1636931 -4.3322675 -2156.0837 0 1016100 -2156.0837 -2156.0837 0.017425003 0.014969768 0.021514644 0.015790596 -2156.0837 0 1016109 -2156.0837 -2156.0837 -0.00070283902 0.0021305399 -0.0075339216 0.0032948647 -2156.0837 0 Loop time of 1.19763 on 1 procs for 582 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 = -2156.07058361 -2156.08374359 -2156.08374359 Force two-norm initial, final = 6.76094 0.000137944 Force max component initial, final = 6.62727 2.83736e-05 Final line search alpha, max atom move = 1 2.83736e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77852 | 0.77852 | 0.77852 | 0.0 | 65.00 Neigh | 0.28784 | 0.28784 | 0.28784 | 0.0 | 24.03 Comm | 0.046496 | 0.046496 | 0.046496 | 0.0 | 3.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.08407 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 292 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016109 -2155.8722 -2155.8722 301.18667 -109.38429 4.1789539 1008.7653 -2155.8722 0 1016200 -2155.8765 -2155.8765 -11.710672 -6.8427713 -13.23042 -15.058826 -2155.8765 0 1016300 -2155.8766 -2155.8766 2.7218887 2.7509703 -7.1241163 12.538812 -2155.8766 0 1016400 -2155.8766 -2155.8766 -0.044646047 -0.45806011 0.046505312 0.27761666 -2155.8766 0 1016500 -2155.8766 -2155.8766 -0.084283979 -0.061088067 -0.099177001 -0.092586869 -2155.8766 0 1016600 -2155.8766 -2155.8766 0.060975652 0.79110222 0.019718789 -0.62789405 -2155.8766 0 1016700 -2155.8766 -2155.8766 0.00022321266 -0.0017965072 -0.00096459252 0.0034307377 -2155.8766 0 1016737 -2155.8766 -2155.8766 0.00017974787 -0.0013644923 -7.9772256e-05 0.0019835081 -2155.8766 0 Loop time of 1.50648 on 1 procs for 628 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 = -2155.87222369 -2155.87661795 -2155.87661795 Force two-norm initial, final = 3.88111 1.23694e-05 Force max component initial, final = 3.79919 7.47027e-06 Final line search alpha, max atom move = 1 7.47027e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96288 | 0.96288 | 0.96288 | 0.0 | 63.92 Neigh | 0.32405 | 0.32405 | 0.32405 | 0.0 | 21.51 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 7.05 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.04 Other | | 0.1125 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 286 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016737 -2155.8162 -2155.8162 108.71667 14.239388 4.4208238 307.4898 -2155.8162 0 1016800 -2155.8166 -2155.8166 -3.6331755 -42.702529 -5.6046486 37.407651 -2155.8166 0 1016900 -2155.8166 -2155.8166 -9.1410785 -3.9274483 -9.4000985 -14.095689 -2155.8166 0 1017000 -2155.8166 -2155.8166 -1.3228497 -1.9244613 1.0957831 -3.139871 -2155.8166 0 1017100 -2155.8166 -2155.8166 0.056267487 0.073066667 0.072775093 0.022960701 -2155.8166 0 1017200 -2155.8166 -2155.8166 0.00069713504 -0.008096386 0.01274858 -0.0025607888 -2155.8166 0 1017300 -2155.8166 -2155.8166 -2.473993e-05 -0.00051685684 -0.0007332446 0.0011758817 -2155.8166 0 1017312 -2155.8166 -2155.8166 0.0011219196 0.0019904181 0.0010614735 0.00031386714 -2155.8166 0 Loop time of 2.1978 on 1 procs for 575 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 = -2155.81620186 -2155.81659098 -2155.81659098 Force two-norm initial, final = 1.17597 1.85239e-05 Force max component initial, final = 1.15817 7.49722e-06 Final line search alpha, max atom move = 1 7.49722e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 63.76 Neigh | 0.56193 | 0.56193 | 0.56193 | 0.0 | 25.57 Comm | 0.06862 | 0.06862 | 0.06862 | 0.0 | 3.12 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.013395 | 0.013395 | 0.013395 | 0.0 | 0.61 Other | | 0.1523 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 228 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017312 -2155.9023 -2155.9023 -156.54063 16.807824 -46.101573 -440.32815 -2155.9023 0 1017400 -2155.9031 -2155.9031 1.7287862 -1.5493768 1.4159261 5.3198094 -2155.9031 0 1017500 -2155.9031 -2155.9031 -0.62198454 0.80808996 -2.9655936 0.29155005 -2155.9031 0 1017600 -2155.9031 -2155.9031 0.14381776 0.26267668 0.53411619 -0.36533958 -2155.9031 0 1017700 -2155.9031 -2155.9031 0.003103695 0.023680279 0.082904581 -0.097273774 -2155.9031 0 1017800 -2155.9031 -2155.9031 0.027205434 0.037162642 0.020189656 0.024264005 -2155.9031 0 1017843 -2155.9031 -2155.9031 0.00019308374 0.00011779731 5.9394888e-05 0.00040205902 -2155.9031 0 Loop time of 1.99106 on 1 procs for 531 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 = -2155.90229851 -2155.90311074 -2155.90311074 Force two-norm initial, final = 1.69218 2.01243e-06 Force max component initial, final = 1.65857 1.51441e-06 Final line search alpha, max atom move = 1 1.51441e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 67.92 Neigh | 0.4117 | 0.4117 | 0.4117 | 0.0 | 20.68 Comm | 0.05704 | 0.05704 | 0.05704 | 0.0 | 2.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.03 Other | | 0.1692 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 174 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017843 -2156.1316 -2156.1316 -338.07296 108.50023 -19.033481 -1103.6856 -2156.1316 0 1017900 -2156.1369 -2156.1369 41.320404 92.539433 80.160119 -48.738338 -2156.1369 0 1018000 -2156.1371 -2156.1371 2.6660659 6.6229279 -0.044032816 1.4193026 -2156.1371 0 1018100 -2156.1371 -2156.1371 -1.9429043 -6.5545223 -0.37601156 1.1018209 -2156.1371 0 1018200 -2156.1371 -2156.1371 -0.045582012 -0.0032570429 -0.14929821 0.015809213 -2156.1371 0 1018300 -2156.1371 -2156.1371 0.17757479 0.14972998 0.18024312 0.20275127 -2156.1371 0 1018400 -2156.1371 -2156.1371 0.13974459 0.38084619 0.085273589 -0.046886005 -2156.1371 0 1018500 -2156.1371 -2156.1371 0.099378683 -0.44965341 0.30323428 0.44455518 -2156.1371 0 1018600 -2156.1371 -2156.1371 0.11931331 0.21099258 0.13156256 0.015384774 -2156.1371 0 1018700 -2156.1371 -2156.1371 -0.0019888733 0.010859959 -0.015788804 -0.0010377746 -2156.1371 0 1018800 -2156.1371 -2156.1371 0.0010959913 -0.0064391623 0.002599842 0.0071272942 -2156.1371 0 1018900 -2156.1371 -2156.1371 0.00018483977 0.00017443851 -0.00027996143 0.00066004222 -2156.1371 0 1019000 -2156.1371 -2156.1371 5.3430191e-06 -9.5116477e-06 -1.079131e-05 3.6332015e-05 -2156.1371 0 1019066 -2156.1371 -2156.1371 9.0552201e-06 5.3840438e-05 -8.2903676e-05 5.6228899e-05 -2156.1371 0 Loop time of 3.51689 on 1 procs for 1223 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 = -2156.13161641 -2156.13712865 -2156.13712865 Force two-norm initial, final = 4.24197 4.29259e-07 Force max component initial, final = 4.15702 3.12225e-07 Final line search alpha, max atom move = 1 3.12225e-07 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5006 | 2.5006 | 2.5006 | 0.0 | 71.10 Neigh | 0.60544 | 0.60544 | 0.60544 | 0.0 | 17.22 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 3.72 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.04 Other | | 0.2782 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 268 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019066 -2156.51 -2156.51 -555.95513 136.33456 -18.031756 -1786.1682 -2156.51 0 1019100 -2156.5234 -2156.5234 185.37777 139.24684 150.37027 266.51621 -2156.5234 0 1019200 -2156.5246 -2156.5246 3.0820932 8.0474377 -5.1318286 6.3306704 -2156.5246 0 1019300 -2156.5247 -2156.5247 -32.654167 -29.650744 -42.087118 -26.224638 -2156.5247 0 1019400 -2156.5247 -2156.5247 -1.2363173 -0.21366699 -2.3181446 -1.1771403 -2156.5247 0 1019500 -2156.5247 -2156.5247 -0.18189342 -0.31581597 -0.33549955 0.10563525 -2156.5247 0 1019600 -2156.5247 -2156.5247 -0.053119039 -0.0123841 0.11937865 -0.26635167 -2156.5247 0 1019700 -2156.5247 -2156.5247 -0.078183154 -0.17592901 -0.021795697 -0.036824757 -2156.5247 0 1019703 -2156.5247 -2156.5247 -0.028521242 -0.021416057 -0.050701133 -0.013446537 -2156.5247 0 Loop time of 1.741 on 1 procs for 637 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 = -2156.51002635 -2156.52468406 -2156.52468406 Force two-norm initial, final = 6.85101 0.000258258 Force max component initial, final = 6.72683 0.000190913 Final line search alpha, max atom move = 1 0.000190913 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9672 | 0.9672 | 0.9672 | 0.0 | 55.55 Neigh | 0.56279 | 0.56279 | 0.56279 | 0.0 | 32.33 Comm | 0.09313 | 0.09313 | 0.09313 | 0.0 | 5.35 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.04 Other | | 0.117 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019703 -2157.0416 -2157.0416 -763.38614 193.60016 -4.7510607 -2479.0075 -2157.0416 0 1019800 -2157.0695 -2157.0695 -19.62686 -48.308021 7.7033836 -18.275942 -2157.0695 0 1019900 -2157.07 -2157.07 1.3203337 0.67278227 1.9528473 1.3353714 -2157.07 0 1020000 -2157.07 -2157.07 3.8444333 2.9424427 5.4100043 3.1808528 -2157.07 0 1020100 -2157.07 -2157.07 -0.44649047 -0.2894968 -0.47035804 -0.57961657 -2157.07 0 1020200 -2157.07 -2157.07 -0.14468089 -0.43225396 0.066533102 -0.068321827 -2157.07 0 1020300 -2157.07 -2157.07 -0.0055174035 0.023253236 -0.0064184807 -0.033386966 -2157.07 0 1020377 -2157.07 -2157.07 0.015441796 0.010567005 0.0096199087 0.026138476 -2157.07 0 Loop time of 1.26734 on 1 procs for 674 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 = -2157.04155377 -2157.06996205 -2157.06996205 Force two-norm initial, final = 9.50585 0.000118217 Force max component initial, final = 9.33441 9.84208e-05 Final line search alpha, max atom move = 1 9.84208e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85054 | 0.85054 | 0.85054 | 0.0 | 67.11 Neigh | 0.26652 | 0.26652 | 0.26652 | 0.0 | 21.03 Comm | 0.050358 | 0.050358 | 0.050358 | 0.0 | 3.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.09901 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 260 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020377 -2157.734 -2157.734 -976.79154 222.71049 -6.0015725 -3147.0835 -2157.734 0 1020400 -2157.7738 -2157.7738 264.55582 -902.20897 476.72082 1219.1556 -2157.7738 0 1020500 -2157.7803 -2157.7803 -545.66335 -637.85952 -384.32674 -614.80381 -2157.7803 0 1020600 -2157.7807 -2157.7807 -11.406507 5.0843944 -22.815666 -16.488249 -2157.7807 0 1020700 -2157.7807 -2157.7807 -1.4932987 -2.4485743 -0.95883974 -1.0724822 -2157.7807 0 1020800 -2157.7807 -2157.7807 -0.1533569 -0.23730227 -0.48623794 0.26346951 -2157.7807 0 1020900 -2157.7807 -2157.7807 -0.35472828 -0.79932985 0.23597592 -0.50083089 -2157.7807 0 1021000 -2157.7807 -2157.7807 -0.040275943 -0.04477926 0.11384695 -0.18989552 -2157.7807 0 1021100 -2157.7807 -2157.7807 0.052098368 0.13998929 0.1762192 -0.15991339 -2157.7807 0 1021200 -2157.7807 -2157.7807 0.0020157657 -0.015919659 0.0098776439 0.012089312 -2157.7807 0 1021300 -2157.7807 -2157.7807 -9.5096529e-05 -0.0010442676 -0.00022377058 0.00098274858 -2157.7807 0 1021366 -2157.7807 -2157.7807 2.7741747e-06 -1.4585669e-05 1.5126226e-06 2.139557e-05 -2157.7807 0 Loop time of 2.56033 on 1 procs for 989 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 = -2157.73397604 -2157.78074384 -2157.78074384 Force two-norm initial, final = 12.0605 2.29736e-07 Force max component initial, final = 11.847 8.05417e-08 Final line search alpha, max atom move = 1 8.05417e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 68.29 Neigh | 0.51179 | 0.51179 | 0.51179 | 0.0 | 19.99 Comm | 0.084426 | 0.084426 | 0.084426 | 0.0 | 3.30 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.05 Other | | 0.2142 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 409 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021366 -2158.5973 -2158.5973 -1178.7824 255.53964 2.9584261 -3794.8453 -2158.5973 0 1021400 -2158.6595 -2158.6595 284.24043 139.88338 541.48006 171.35784 -2158.6595 0 1021500 -2158.666 -2158.666 -19.932295 -103.78087 23.541789 20.442193 -2158.666 0 1021600 -2158.6671 -2158.6671 0.30386476 -1.2571491 1.1610206 1.0077227 -2158.6671 0 1021700 -2158.6671 -2158.6671 0.99125737 3.3379806 -1.6817376 1.3175291 -2158.6671 0 1021800 -2158.6671 -2158.6671 -0.053362455 -0.82378574 -0.98397303 1.6476714 -2158.6671 0 1021900 -2158.6671 -2158.6671 0.23353462 0.30925781 0.14375308 0.24759298 -2158.6671 0 1021929 -2158.6671 -2158.6671 0.096773304 0.038832565 0.15121954 0.1002678 -2158.6671 0 Loop time of 1.78171 on 1 procs for 563 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 = -2158.59732942 -2158.667117 -2158.667117 Force two-norm initial, final = 14.5394 0.0007873 Force max component initial, final = 14.2808 0.000568872 Final line search alpha, max atom move = 1 0.000568872 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 57.62 Neigh | 0.57314 | 0.57314 | 0.57314 | 0.0 | 32.17 Comm | 0.075274 | 0.075274 | 0.075274 | 0.0 | 4.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1059 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 406 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021929 -2159.6418 -2159.6418 -1405.6886 228.47051 1.1572146 -4446.6934 -2159.6418 0 1022000 -2159.7371 -2159.7371 31.241018 -80.047964 120.42744 53.343577 -2159.7371 0 1022100 -2159.7394 -2159.7394 16.860262 12.063038 9.0429077 29.474841 -2159.7394 0 1022200 -2159.7397 -2159.7397 5.0571523 9.9405609 2.7721246 2.4587715 -2159.7397 0 1022300 -2159.7397 -2159.7397 1.3423667 1.5764394 1.4042276 1.0464332 -2159.7397 0 1022400 -2159.7397 -2159.7397 -0.4258294 -0.14553656 3.766419 -4.8983706 -2159.7397 0 1022500 -2159.7397 -2159.7397 4.8261456 -5.0715693 3.8894937 15.660512 -2159.7397 0 1022600 -2159.7397 -2159.7397 -0.0026125876 -0.19061065 -0.014273507 0.19704639 -2159.7397 0 1022700 -2159.7397 -2159.7397 -0.018955208 -0.010839069 -0.030622898 -0.015403656 -2159.7397 0 1022800 -2159.7397 -2159.7397 -0.00021345284 -0.00039176328 -0.00012702199 -0.00012157326 -2159.7397 0 1022900 -2159.7397 -2159.7397 -6.8489647e-07 3.993269e-06 -1.261518e-05 6.5672217e-06 -2159.7397 0 1023000 -2159.7397 -2159.7397 4.4345446e-08 2.0876398e-08 1.0486784e-07 7.2921034e-09 -2159.7397 0 1023028 -2159.7397 -2159.7397 -1.5658034e-08 -6.3900938e-08 3.6967262e-08 -2.0040427e-08 -2159.7397 0 Loop time of 3.65735 on 1 procs for 1099 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 = -2159.64183719 -2159.73967904 -2159.73967904 Force two-norm initial, final = 17.019 6.07573e-10 Force max component initial, final = 16.7273 2.40255e-10 Final line search alpha, max atom move = 1 2.40255e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3631 | 2.3631 | 2.3631 | 0.0 | 64.61 Neigh | 0.81172 | 0.81172 | 0.81172 | 0.0 | 22.19 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 4.02 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.04 Other | | 0.3338 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 472 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023028 -2160.8756 -2160.8756 -1630.8833 170.05817 7.7298291 -5070.4379 -2160.8756 0 1023100 -2161.0022 -2161.0022 135.30053 545.5471 -307.06208 167.41656 -2161.0022 0 1023200 -2161.0056 -2161.0056 -4.2769554 -5.6391061 -4.2748552 -2.9169048 -2161.0056 0 1023300 -2161.0057 -2161.0057 9.8216956 26.497533 23.140614 -20.17306 -2161.0057 0 1023400 -2161.0057 -2161.0057 -5.1108294 -4.053249 -8.5590707 -2.7201684 -2161.0057 0 1023500 -2161.0057 -2161.0057 0.26944956 0.80966065 0.34560276 -0.34691473 -2161.0057 0 1023600 -2161.0057 -2161.0057 -0.43591574 -0.65987845 -0.12676907 -0.52109971 -2161.0057 0 1023700 -2161.0057 -2161.0057 -0.3379246 -0.58668713 -0.14192854 -0.28515813 -2161.0057 0 1023800 -2161.0057 -2161.0057 -0.026898367 -0.15285454 -0.036180785 0.10834022 -2161.0057 0 1023900 -2161.0057 -2161.0057 -0.010544849 -0.015742556 -0.010798095 -0.0050938977 -2161.0057 0 1024000 -2161.0057 -2161.0057 -0.00036684589 -0.00050692716 -0.00042117178 -0.00017243872 -2161.0057 0 1024100 -2161.0057 -2161.0057 -6.3715172e-08 2.0693623e-06 -2.9413807e-06 6.8087285e-07 -2161.0057 0 1024169 -2161.0057 -2161.0057 -1.9089626e-08 -3.0255986e-08 1.0677784e-08 -3.7690674e-08 -2161.0057 0 Loop time of 3.46969 on 1 procs for 1141 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 = -2160.87562739 -2161.00573076 -2161.00573076 Force two-norm initial, final = 19.3896 3.04073e-10 Force max component initial, final = 19.0649 1.41719e-10 Final line search alpha, max atom move = 1 1.41719e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1543 | 2.1543 | 2.1543 | 0.0 | 62.09 Neigh | 0.94794 | 0.94794 | 0.94794 | 0.0 | 27.32 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 3.54 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.04 Other | | 0.2432 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 412 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024169 -2162.3027 -2162.3027 -1856.9388 76.146616 36.250459 -5683.2135 -2162.3027 0 1024200 -2162.449 -2162.449 -121.14826 -71.181712 -343.63193 51.368881 -2162.449 0 1024300 -2162.4672 -2162.4672 -120.91799 99.356619 -339.57896 -122.53161 -2162.4672 0 1024400 -2162.4681 -2162.4681 0.13012414 0.90413409 0.2333174 -0.74707907 -2162.4681 0 1024500 -2162.4681 -2162.4681 -1.099434 -0.86322006 -1.2818396 -1.1532425 -2162.4681 0 1024600 -2162.4681 -2162.4681 -1.0072397 0.50056134 -1.3830553 -2.1392251 -2162.4681 0 1024700 -2162.4681 -2162.4681 0.097850268 0.094228758 0.16519029 0.034131755 -2162.4681 0 1024800 -2162.4681 -2162.4681 -0.002991211 -0.21838989 -0.0026897155 0.21210597 -2162.4681 0 1024900 -2162.4681 -2162.4681 0.036247191 -0.025523437 0.068313977 0.065951034 -2162.4681 0 1025000 -2162.4681 -2162.4681 -0.0067765579 0.016480679 -0.0028818862 -0.033928467 -2162.4681 0 1025100 -2162.4681 -2162.4681 -0.0040767766 0.0004270586 -0.0027949823 -0.0098624062 -2162.4681 0 1025200 -2162.4681 -2162.4681 -9.1469173e-05 -0.00014693054 3.6415463e-05 -0.00016389244 -2162.4681 0 1025263 -2162.4681 -2162.4681 1.2447041e-07 1.4880299e-06 -5.8700728e-07 -5.2761141e-07 -2162.4681 0 Loop time of 3.59888 on 1 procs for 1094 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 = -2162.30265013 -2162.46814152 -2162.46814152 Force two-norm initial, final = 21.7157 2.39046e-08 Force max component initial, final = 21.3577 5.58832e-09 Final line search alpha, max atom move = 1 5.58832e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4152 | 2.4152 | 2.4152 | 0.0 | 67.11 Neigh | 0.7041 | 0.7041 | 0.7041 | 0.0 | 19.56 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 3.69 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.04 Other | | 0.3452 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 403 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025263 -2163.9155 -2163.9155 -2042.0879 -78.485824 69.118233 -6116.896 -2163.9155 0 1025300 -2164.0994 -2164.0994 -75.520886 114.96489 -332.04564 -9.4819105 -2164.0994 0 1025400 -2164.1133 -2164.1133 29.823628 33.408167 28.025507 28.037209 -2164.1133 0 1025500 -2164.114 -2164.114 -13.867562 -29.73777 -1.3035566 -10.56136 -2164.114 0 1025600 -2164.114 -2164.114 -3.768833 -5.179797 -3.624848 -2.5018542 -2164.114 0 1025700 -2164.114 -2164.114 -0.10279996 0.57147866 -3.0175662 2.1376877 -2164.114 0 1025800 -2164.114 -2164.114 -0.025597932 -0.053852236 0.023436111 -0.04637767 -2164.114 0 1025900 -2164.114 -2164.114 0.02333486 0.12071913 0.088206071 -0.13892062 -2164.114 0 1025966 -2164.114 -2164.114 0.086505196 0.014347548 0.086534699 0.15863334 -2164.114 0 Loop time of 2.42348 on 1 procs for 703 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 = -2163.91553408 -2164.11402254 -2164.11402254 Force two-norm initial, final = 23.3766 0.000715501 Force max component initial, final = 22.9741 0.000595825 Final line search alpha, max atom move = 1 0.000595825 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 58.74 Neigh | 0.69273 | 0.69273 | 0.69273 | 0.0 | 28.58 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 5.10 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.1826 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 420 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025966 -2165.6807 -2165.6807 -2159.2007 -248.5852 169.06253 -6398.0794 -2165.6807 0 1026000 -2165.8845 -2165.8845 -454.32148 -340.62288 -1297.6225 275.28094 -2165.8845 0 1026100 -2165.9028 -2165.9028 196.74031 349.7601 89.530927 150.92991 -2165.9028 0 1026200 -2165.9037 -2165.9037 12.666839 29.266937 26.418928 -17.68535 -2165.9037 0 1026300 -2165.9037 -2165.9037 1.5465773 -2.6852237 6.0195026 1.3054531 -2165.9037 0 1026400 -2165.9037 -2165.9037 3.8407646 -6.4647259 12.514419 5.4726007 -2165.9037 0 1026500 -2165.9037 -2165.9037 0.69187224 1.1966869 2.3160432 -1.4371134 -2165.9037 0 1026600 -2165.9037 -2165.9037 -0.051175186 -0.074654314 0.10820131 -0.18707255 -2165.9037 0 1026700 -2165.9037 -2165.9037 -0.24872976 -0.20972021 0.23077007 -0.76723916 -2165.9037 0 1026800 -2165.9037 -2165.9037 -0.0014010928 -0.0011186553 -0.0030864005 1.7773454e-06 -2165.9037 0 1026900 -2165.9037 -2165.9037 -0.001292053 -0.00064490606 -0.001900591 -0.0013306621 -2165.9037 0 1027000 -2165.9037 -2165.9037 -1.1717333e-06 -2.1589597e-06 -1.6291338e-06 2.7289369e-07 -2165.9037 0 1027023 -2165.9037 -2165.9037 1.4111974e-05 1.7797359e-05 5.2031304e-06 1.9335432e-05 -2165.9037 0 Loop time of 2.69875 on 1 procs for 1057 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 = -2165.68074387 -2165.90373799 -2165.90373799 Force two-norm initial, final = 24.4739 1.00593e-07 Force max component initial, final = 24.0152 7.25805e-08 Final line search alpha, max atom move = 1 7.25805e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 65.87 Neigh | 0.52598 | 0.52598 | 0.52598 | 0.0 | 19.49 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 4.51 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.04 Other | | 0.2719 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 469 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027023 -2167.5249 -2167.5249 -2204.2075 -510.83594 302.95934 -6404.746 -2167.5249 0 1027100 -2167.7428 -2167.7428 -120.36598 155.49318 -379.48369 -137.10742 -2167.7428 0 1027200 -2167.7534 -2167.7534 -144.4667 -120.81013 -242.01289 -70.577094 -2167.7534 0 1027300 -2167.7541 -2167.7541 -77.768097 -73.957658 -67.600347 -91.746285 -2167.7541 0 1027400 -2167.7542 -2167.7542 7.9411513 17.509402 25.541508 -19.227456 -2167.7542 0 1027500 -2167.7542 -2167.7542 20.783232 29.966305 19.998911 12.384481 -2167.7542 0 1027600 -2167.7542 -2167.7542 0.20287122 0.24825902 0.18191638 0.17843827 -2167.7542 0 1027700 -2167.7542 -2167.7542 0.19043314 0.35750424 0.22379181 -0.0099966438 -2167.7542 0 1027800 -2167.7542 -2167.7542 0.056424959 0.010011974 0.0086303871 0.15063251 -2167.7542 0 1027900 -2167.7542 -2167.7542 -0.03618744 -0.041264869 -0.040648977 -0.026648473 -2167.7542 0 1028000 -2167.7542 -2167.7542 -0.078857044 -0.036128526 -0.12057037 -0.079872236 -2167.7542 0 1028100 -2167.7542 -2167.7542 0.0033473248 -0.030321408 0.014294032 0.026069351 -2167.7542 0 1028200 -2167.7542 -2167.7542 0.0013916662 0.00183439 0.00048384088 0.0018567676 -2167.7542 0 1028300 -2167.7542 -2167.7542 -1.8998335e-05 -0.00068500899 0.00089521971 -0.00026720573 -2167.7542 0 1028400 -2167.7542 -2167.7542 0.00010208416 0.00035463069 -6.8823391e-05 2.0445179e-05 -2167.7542 0 1028500 -2167.7542 -2167.7542 2.9798971e-08 5.8706251e-08 -1.3507792e-08 4.4198454e-08 -2167.7542 0 1028583 -2167.7542 -2167.7542 1.3973407e-08 1.0751557e-08 1.8329905e-08 1.2838761e-08 -2167.7542 0 Loop time of 4.73969 on 1 procs for 1560 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 = -2167.52494622 -2167.75418654 -2167.75418654 Force two-norm initial, final = 24.5747 1.26037e-10 Force max component initial, final = 24.0249 6.87153e-11 Final line search alpha, max atom move = 1 6.87153e-11 Iterations, force evaluations = 1560 3120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9723 | 2.9723 | 2.9723 | 0.0 | 62.71 Neigh | 1.0662 | 1.0662 | 1.0662 | 0.0 | 22.49 Comm | 0.20486 | 0.20486 | 0.20486 | 0.0 | 4.32 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.04 Other | | 0.4942 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 514 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028583 -2169.3216 -2169.3216 -2103.745 -829.87974 505.79336 -5987.1485 -2169.3216 0 1028600 -2169.4914 -2169.4914 -796.35992 786.9326 -524.90129 -2651.1111 -2169.4914 0 1028700 -2169.5214 -2169.5214 -79.423761 -94.231213 -48.391769 -95.6483 -2169.5214 0 1028800 -2169.5243 -2169.5243 -6.7900117 42.241562 -58.206513 -4.4050836 -2169.5243 0 1028900 -2169.5243 -2169.5243 -2.3626243 2.2657233 -5.8352584 -3.5183378 -2169.5243 0 1029000 -2169.5243 -2169.5243 -4.6526209 -0.34187098 -8.0291533 -5.5868385 -2169.5243 0 1029100 -2169.5243 -2169.5243 6.5471969 11.884486 -1.7193992 9.4765036 -2169.5243 0 1029200 -2169.5243 -2169.5243 0.34197 0.27331018 0.79908188 -0.046482055 -2169.5243 0 1029300 -2169.5243 -2169.5243 -0.17073266 -0.40137343 -0.094988904 -0.015835642 -2169.5243 0 1029357 -2169.5243 -2169.5243 -0.015351552 0.090183336 -0.02517205 -0.11106594 -2169.5243 0 Loop time of 2.42177 on 1 procs for 774 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 = -2169.32156812 -2169.52434237 -2169.52434237 Force two-norm initial, final = 23.1672 0.000648586 Force max component initial, final = 22.4442 0.000416407 Final line search alpha, max atom move = 1 0.000416407 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 56.27 Neigh | 0.73986 | 0.73986 | 0.73986 | 0.0 | 30.55 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 4.92 Output | 0.0041351 | 0.0041351 | 0.0041351 | 0.0 | 0.17 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.195 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48270 ave 48270 max 48270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48270 Ave neighs/atom = 416.121 Neighbor list builds = 529 Dangerous builds = 381 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029357 -2170.8746 -2170.8746 -1825.3255 -1185.8808 770.6694 -5060.7652 -2170.8746 0 1029400 -2171.0084 -2171.0084 412.88035 1044.2357 204.60489 -10.19953 -2171.0084 0 1029500 -2171.0171 -2171.0171 -176.32079 -343.96217 -62.98473 -122.01547 -2171.0171 0 1029600 -2171.0174 -2171.0174 3.0650359 26.485991 0.32589355 -17.616777 -2171.0174 0 1029700 -2171.0174 -2171.0174 -1.3115497 5.8698478 -3.7384635 -6.0660333 -2171.0174 0 1029800 -2171.0175 -2171.0175 8.8889857 13.692732 6.6483478 6.325877 -2171.0175 0 1029900 -2171.0175 -2171.0175 0.1990357 0.17864099 0.23075186 0.18771425 -2171.0175 0 1030000 -2171.0175 -2171.0175 -0.47563712 -0.22988491 -1.1399985 -0.057027946 -2171.0175 0 1030100 -2171.0175 -2171.0175 0.15956998 0.13253342 0.24805982 0.098116697 -2171.0175 0 1030200 -2171.0175 -2171.0175 0.010213509 0.0086884943 -0.034255236 0.056207267 -2171.0175 0 1030300 -2171.0175 -2171.0175 0.0008414576 0.00086827966 0.00090684751 0.00074924565 -2171.0175 0 1030400 -2171.0175 -2171.0175 5.1028396e-05 6.472443e-05 4.7937823e-05 4.0422936e-05 -2171.0175 0 1030492 -2171.0175 -2171.0175 1.7757797e-07 -1.1664343e-06 1.5583875e-07 1.5433295e-06 -2171.0175 0 Loop time of 2.87034 on 1 procs for 1135 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 = -2170.87463902 -2171.01745837 -2171.01745837 Force two-norm initial, final = 20.045 7.30282e-09 Force max component initial, final = 18.9607 5.78297e-09 Final line search alpha, max atom move = 1 5.78297e-09 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 64.00 Neigh | 0.71975 | 0.71975 | 0.71975 | 0.0 | 25.08 Comm | 0.087358 | 0.087358 | 0.087358 | 0.0 | 3.04 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.05 Other | | 0.2247 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 488 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030492 -2171.9657 -2171.9657 -1303.5254 -1568.9056 1116.9819 -3458.6526 -2171.9657 0 1030500 -2172.0094 -2172.0094 243.96804 229.95161 61.287046 440.66547 -2172.0094 0 1030600 -2172.0318 -2172.0318 -7.7181858 -1.088634 -3.0460292 -19.019894 -2172.0318 0 1030700 -2172.0321 -2172.0321 5.0570513 11.079552 2.0856508 2.0059509 -2172.0321 0 1030800 -2172.0321 -2172.0321 -6.8238263 -23.623423 0.5013284 2.6506158 -2172.0321 0 1030900 -2172.0321 -2172.0321 3.6529535 2.8209014 1.5421394 6.5958196 -2172.0321 0 1031000 -2172.0321 -2172.0321 0.71599969 0.083636421 1.0625651 1.0017975 -2172.0321 0 1031100 -2172.0321 -2172.0321 -0.56585145 -1.3186565 -0.038813658 -0.34008414 -2172.0321 0 1031200 -2172.0321 -2172.0321 -0.00045978416 -0.0016928544 8.0107701e-05 0.00023339423 -2172.0321 0 1031300 -2172.0321 -2172.0321 -2.907554e-05 -1.9305541e-05 -2.8511906e-05 -3.9409173e-05 -2172.0321 0 1031400 -2172.0321 -2172.0321 4.479361e-08 3.1333932e-08 5.6709014e-08 4.6337884e-08 -2172.0321 0 1031493 -2172.0321 -2172.0321 1.0227954e-07 2.9936674e-07 -1.0802288e-07 1.1549476e-07 -2172.0321 0 Loop time of 3.38903 on 1 procs for 1001 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 = -2171.96573474 -2172.03209709 -2172.03209709 Force two-norm initial, final = 15.0533 1.27635e-09 Force max component initial, final = 12.9523 1.12092e-09 Final line search alpha, max atom move = 1 1.12092e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 65.88 Neigh | 0.72682 | 0.72682 | 0.72682 | 0.0 | 21.45 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 4.15 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.04 Other | | 0.2874 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 392 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031493 -2172.4408 -2172.4408 -534.81585 -1626.3192 1459.3232 -1437.4516 -2172.4408 0 1031500 -2172.4499 -2172.4499 -94.211446 -154.72819 2.7561671 -130.66232 -2172.4499 0 1031600 -2172.4534 -2172.4534 -45.782594 -25.323913 -92.299755 -19.724113 -2172.4534 0 1031700 -2172.4534 -2172.4534 2.7585374 2.5464791 2.6785391 3.0505939 -2172.4534 0 1031800 -2172.4535 -2172.4535 0.35787013 0.39922323 0.24355506 0.43083211 -2172.4535 0 1031900 -2172.4535 -2172.4535 -3.3864822 -5.9475427 -3.9980322 -0.21387165 -2172.4535 0 1032000 -2172.4535 -2172.4535 0.69289363 1.3572571 0.366165 0.35525882 -2172.4535 0 1032100 -2172.4535 -2172.4535 0.18078524 0.19852786 0.035344883 0.30848298 -2172.4535 0 1032200 -2172.4535 -2172.4535 -0.0029127136 -0.017288959 0.0091888514 -0.00063803311 -2172.4535 0 1032278 -2172.4535 -2172.4535 -5.5128442e-06 5.6969641e-06 6.1049803e-08 -2.2296546e-05 -2172.4535 0 Loop time of 3.1603 on 1 procs for 785 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 = -2172.44081467 -2172.45345824 -2172.45345824 Force two-norm initial, final = 9.85446 1.88619e-07 Force max component initial, final = 6.08857 8.34767e-08 Final line search alpha, max atom move = 1 8.34767e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9456 | 1.9456 | 1.9456 | 0.0 | 61.56 Neigh | 0.78452 | 0.78452 | 0.78452 | 0.0 | 24.82 Comm | 0.12316 | 0.12316 | 0.12316 | 0.0 | 3.90 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.3058 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48546 ave 48546 max 48546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48546 Ave neighs/atom = 418.5 Neighbor list builds = 332 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032278 -2172.3208 -2172.3208 173.95236 -1621.4418 1681.7039 461.59497 -2172.3208 0 1032300 -2172.3234 -2172.3234 -11.203182 -10.393408 -10.688192 -12.527947 -2172.3234 0 1032400 -2172.3236 -2172.3236 -1.3176735 -1.228074 -1.0149748 -1.7099716 -2172.3236 0 1032500 -2172.3236 -2172.3236 0.86228574 0.39735039 1.4391835 0.75032329 -2172.3236 0 1032600 -2172.3236 -2172.3236 -0.18661577 -0.51057815 -0.31850623 0.26923708 -2172.3236 0 1032688 -2172.3236 -2172.3236 0.0034957918 0.005686016 -0.002836114 0.0076374735 -2172.3236 0 Loop time of 1.57717 on 1 procs for 410 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 = -2172.3208205 -2172.32359495 -2172.32359495 Force two-norm initial, final = 8.92092 0.000118227 Force max component initial, final = 6.29518 2.85892e-05 Final line search alpha, max atom move = 1 2.85892e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99498 | 0.99498 | 0.99498 | 0.0 | 63.09 Neigh | 0.3778 | 0.3778 | 0.3778 | 0.0 | 23.95 Comm | 0.062571 | 0.062571 | 0.062571 | 0.0 | 3.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.03 Other | | 0.1412 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48498 ave 48498 max 48498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48498 Ave neighs/atom = 418.086 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032688 -2171.7882 -2171.7882 704.48785 -1479.0003 1733.4882 1858.9757 -2171.7882 0 1032700 -2171.8027 -2171.8027 684.77058 1157.6058 508.16732 388.53861 -2171.8027 0 1032800 -2171.8067 -2171.8067 -3.2395893 -3.0101196 -2.8073719 -3.9012765 -2171.8067 0 1032900 -2171.8069 -2171.8069 1.7596316 12.001592 1.3219724 -8.0446702 -2171.8069 0 1033000 -2171.8069 -2171.8069 -1.9453919 -3.5655376 -0.67383293 -1.5968051 -2171.8069 0 1033100 -2171.8069 -2171.8069 1.5408106 -1.4335392 2.8175826 3.2383884 -2171.8069 0 1033200 -2171.8069 -2171.8069 0.044896098 -0.19654447 0.12069147 0.21054129 -2171.8069 0 1033300 -2171.8069 -2171.8069 -0.007247286 0.07049545 -0.028302086 -0.063935223 -2171.8069 0 1033400 -2171.8069 -2171.8069 -0.0064356566 0.019778976 -0.026266527 -0.012819418 -2171.8069 0 1033500 -2171.8069 -2171.8069 0.0010230034 0.00098826562 0.0011133529 0.00096739162 -2171.8069 0 1033572 -2171.8069 -2171.8069 -0.0019463901 -0.0023572174 -0.0049408496 0.0014588967 -2171.8069 0 Loop time of 3.26673 on 1 procs for 884 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 = -2171.78821774 -2171.80691075 -2171.80691075 Force two-norm initial, final = 11.1024 2.12917e-05 Force max component initial, final = 6.95902 1.84947e-05 Final line search alpha, max atom move = 1 1.84947e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 59.24 Neigh | 0.76438 | 0.76438 | 0.76438 | 0.0 | 23.40 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 5.64 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.03 Other | | 0.3814 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 322 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033572 -2171.0656 -2171.0656 1025.9394 -1197.6395 1640.3726 2635.0851 -2171.0656 0 1033600 -2171.0958 -2171.0958 -597.18661 -562.07741 -441.19618 -788.28624 -2171.0958 0 1033700 -2171.0997 -2171.0997 6.9866462 26.87412 15.309246 -21.223427 -2171.0997 0 1033800 -2171.0998 -2171.0998 -3.8223635 10.504571 -18.449988 -3.521674 -2171.0998 0 1033900 -2171.0998 -2171.0998 -5.2854324 -2.848482 -12.30242 -0.70539513 -2171.0998 0 1034000 -2171.0998 -2171.0998 -0.69848724 -1.0436423 -1.6312069 0.57938751 -2171.0998 0 1034100 -2171.0998 -2171.0998 0.1017438 -0.012886517 0.047611589 0.27050634 -2171.0998 0 1034200 -2171.0998 -2171.0998 -0.011630182 -0.013895164 -0.020960488 -3.4895822e-05 -2171.0998 0 1034300 -2171.0998 -2171.0998 5.2967865e-05 0.0008309297 0.00064703486 -0.001319061 -2171.0998 0 1034400 -2171.0998 -2171.0998 -3.820401e-07 1.5219385e-05 -2.7455336e-05 1.1089831e-05 -2171.0998 0 1034500 -2171.0998 -2171.0998 -4.2869906e-08 2.0024277e-07 1.9115139e-07 -5.2000389e-07 -2171.0998 0 1034526 -2171.0998 -2171.0998 -9.4478586e-09 2.8051365e-07 -2.59884e-07 -4.897323e-08 -2171.0998 0 Loop time of 2.11612 on 1 procs for 954 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 = -2171.06561265 -2171.09981198 -2171.09981198 Force two-norm initial, final = 12.616 1.55609e-09 Force max component initial, final = 9.86581 1.05069e-09 Final line search alpha, max atom move = 1 1.05069e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 66.03 Neigh | 0.4219 | 0.4219 | 0.4219 | 0.0 | 19.94 Comm | 0.086879 | 0.086879 | 0.086879 | 0.0 | 4.11 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.05 Other | | 0.2087 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 358 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034526 -2170.3251 -2170.3251 1109.33 -977.61335 1448.2059 2857.3974 -2170.3251 0 1034600 -2170.3613 -2170.3613 -20.660354 -25.242904 104.13532 -140.87348 -2170.3613 0 1034700 -2170.3627 -2170.3627 11.86704 30.922513 -5.6415946 10.3202 -2170.3627 0 1034800 -2170.3627 -2170.3627 7.7170636 6.0965347 2.8278809 14.226775 -2170.3627 0 1034900 -2170.3627 -2170.3627 -0.38274324 -0.33138351 -0.34575233 -0.47109388 -2170.3627 0 1035000 -2170.3627 -2170.3627 -0.59395298 -0.28405469 -0.2017065 -1.2960978 -2170.3627 0 1035100 -2170.3627 -2170.3627 -0.13075715 -0.1334352 -0.11957549 -0.13926076 -2170.3627 0 1035200 -2170.3627 -2170.3627 -0.56880883 -0.31793234 -0.44309906 -0.9453951 -2170.3627 0 1035300 -2170.3627 -2170.3627 -0.16013171 -0.16480259 -0.12152273 -0.19406983 -2170.3627 0 1035344 -2170.3627 -2170.3627 -0.0017201467 -0.0034626661 0.0028523817 -0.0045501555 -2170.3627 0 Loop time of 1.90867 on 1 procs for 818 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.32510091 -2170.36273817 -2170.36273817 Force two-norm initial, final = 12.718 8.46306e-05 Force max component initial, final = 10.7005 1.70387e-05 Final line search alpha, max atom move = 1 1.70387e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 63.11 Neigh | 0.45186 | 0.45186 | 0.45186 | 0.0 | 23.67 Comm | 0.069608 | 0.069608 | 0.069608 | 0.0 | 3.65 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1816 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 457 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035344 -2169.6693 -2169.6693 953.14407 -780.57516 1144.844 2495.1634 -2169.6693 0 1035400 -2169.6976 -2169.6976 -8.3017578 16.665968 42.707336 -84.278578 -2169.6976 0 1035500 -2169.6992 -2169.6992 17.823898 -49.604482 33.763923 69.312253 -2169.6992 0 1035600 -2169.6992 -2169.6992 -1.9773966 -2.4315463 -2.6411187 -0.85952469 -2169.6992 0 1035700 -2169.6992 -2169.6992 0.31460497 0.36301977 0.13868479 0.44211034 -2169.6992 0 1035800 -2169.6992 -2169.6992 0.29143406 5.4042354 -2.6363317 -1.8936015 -2169.6992 0 1035900 -2169.6992 -2169.6992 -0.080801611 -0.071628181 -0.1031331 -0.067643552 -2169.6992 0 1036000 -2169.6992 -2169.6992 -0.010583943 -0.022527613 0.013125469 -0.022349684 -2169.6992 0 1036100 -2169.6992 -2169.6992 3.8173984e-05 0.00076869798 -0.00077396726 0.00011979123 -2169.6992 0 1036173 -2169.6992 -2169.6992 -1.2399716e-06 -4.3472269e-06 1.5555886e-06 -9.282766e-07 -2169.6992 0 Loop time of 1.90595 on 1 procs for 829 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 = -2169.66928176 -2169.6992474 -2169.6992474 Force two-norm initial, final = 10.8559 1.81718e-08 Force max component initial, final = 9.34617 1.62886e-08 Final line search alpha, max atom move = 1 1.62886e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 71.56 Neigh | 0.32922 | 0.32922 | 0.32922 | 0.0 | 17.27 Comm | 0.062793 | 0.062793 | 0.062793 | 0.0 | 3.29 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.05 Other | | 0.1489 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48386 ave 48386 max 48386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48386 Ave neighs/atom = 417.121 Neighbor list builds = 346 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036173 -2169.1521 -2169.1521 761.2114 -558.06093 850.30483 1991.3903 -2169.1521 0 1036200 -2169.1683 -2169.1683 -47.724044 -88.230632 -18.040241 -36.901258 -2169.1683 0 1036300 -2169.171 -2169.171 16.571284 20.033551 8.398353 21.281947 -2169.171 0 1036400 -2169.1711 -2169.1711 -2.6913209 1.624032 -2.071771 -7.6262237 -2169.1711 0 1036500 -2169.1711 -2169.1711 1.3744741 -3.2373027 3.7877671 3.5729579 -2169.1711 0 1036572 -2169.1711 -2169.1711 -0.24931919 -0.1220122 -0.39120185 -0.23474351 -2169.1711 0 Loop time of 1.09522 on 1 procs for 399 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 = -2169.15207339 -2169.1710754 -2169.1710754 Force two-norm initial, final = 8.50986 0.00219104 Force max component initial, final = 7.46074 0.00146583 Final line search alpha, max atom move = 1 0.00146583 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56636 | 0.56636 | 0.56636 | 0.0 | 51.71 Neigh | 0.39944 | 0.39944 | 0.39944 | 0.0 | 36.47 Comm | 0.049861 | 0.049861 | 0.049861 | 0.0 | 4.55 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.07891 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 342 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036572 -2168.8044 -2168.8044 514.25799 -342.27763 540.24374 1344.8079 -2168.8044 0 1036600 -2168.8119 -2168.8119 -6.3733597 -49.910257 -48.171879 78.962056 -2168.8119 0 1036700 -2168.813 -2168.813 30.667179 32.967599 23.865193 35.168747 -2168.813 0 1036800 -2168.8131 -2168.8131 -0.076299163 -0.24311939 1.2605461 -1.2463242 -2168.8131 0 1036900 -2168.8132 -2168.8132 -2.3246913 -1.7106095 -6.0425063 0.77904188 -2168.8132 0 1037000 -2168.8132 -2168.8132 -0.345272 0.24315763 -1.0442146 -0.23475901 -2168.8132 0 1037100 -2168.8132 -2168.8132 -0.25411733 -0.097735198 0.29043193 -0.95504872 -2168.8132 0 1037200 -2168.8132 -2168.8132 -0.020846263 -0.22600685 0.089429816 0.074038249 -2168.8132 0 1037300 -2168.8132 -2168.8132 -0.010170673 -0.026304789 -0.0070734455 0.0028662147 -2168.8132 0 1037400 -2168.8132 -2168.8132 -0.15092191 0.065629897 -0.3196909 -0.19870474 -2168.8132 0 1037500 -2168.8132 -2168.8132 -0.0044468224 0.0042175603 -0.011276199 -0.0062818282 -2168.8132 0 1037600 -2168.8132 -2168.8132 -0.0089950768 -0.04202741 0.0086439649 0.0063982146 -2168.8132 0 1037700 -2168.8132 -2168.8132 -0.0074369747 -0.010349445 -0.0022515548 -0.0097099244 -2168.8132 0 1037800 -2168.8132 -2168.8132 2.3821142e-06 -4.0981099e-05 7.7043844e-06 4.0423057e-05 -2168.8132 0 1037900 -2168.8132 -2168.8132 -8.8700259e-08 9.4865075e-08 -8.3618717e-08 -2.7734713e-07 -2168.8132 0 1037911 -2168.8132 -2168.8132 1.3754445e-08 1.1587018e-08 2.282403e-09 2.7393915e-08 -2168.8132 0 Loop time of 3.08574 on 1 procs for 1339 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 = -2168.80436009 -2168.81315641 -2168.81315641 Force two-norm initial, final = 5.67039 3.25055e-10 Force max component initial, final = 5.03918 1.02647e-10 Final line search alpha, max atom move = 1 1.02647e-10 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2651 | 2.2651 | 2.2651 | 0.0 | 73.40 Neigh | 0.37548 | 0.37548 | 0.37548 | 0.0 | 12.17 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 3.49 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.06 Other | | 0.3355 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 260 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037911 -2168.6407 -2168.6407 231.42929 -182.55448 245.70556 631.13679 -2168.6407 0 1038000 -2168.6426 -2168.6426 -15.218881 -36.698845 10.392716 -19.350514 -2168.6426 0 1038100 -2168.6427 -2168.6427 -1.4351185 -1.0052898 -3.4047609 0.10469514 -2168.6427 0 1038200 -2168.6427 -2168.6427 -0.055316529 0.35700257 -1.3743559 0.85140374 -2168.6427 0 1038300 -2168.6427 -2168.6427 0.10029665 0.12924939 0.086060868 0.085579687 -2168.6427 0 1038400 -2168.6427 -2168.6427 -0.073326364 -0.2997026 0.068807863 0.01091565 -2168.6427 0 1038446 -2168.6427 -2168.6427 -0.021395818 0.011355672 -0.014139946 -0.06140318 -2168.6427 0 Loop time of 1.88906 on 1 procs for 535 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 = -2168.6406813 -2168.64267773 -2168.64267773 Force two-norm initial, final = 2.67215 0.000247447 Force max component initial, final = 2.36523 0.000230111 Final line search alpha, max atom move = 1 0.000230111 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 62.30 Neigh | 0.44925 | 0.44925 | 0.44925 | 0.0 | 23.78 Comm | 0.062826 | 0.062826 | 0.062826 | 0.0 | 3.33 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.1992 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48338 ave 48338 max 48338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48338 Ave neighs/atom = 416.707 Neighbor list builds = 254 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038446 -2168.6661 -2168.6661 -37.625864 0.96464721 -32.683897 -81.158342 -2168.6661 0 1038500 -2168.6661 -2168.6661 -1.2849985 3.8617761 -6.7528461 -0.96392544 -2168.6661 0 1038600 -2168.6661 -2168.6661 0.15906918 0.1308313 0.18683989 0.15953637 -2168.6661 0 1038700 -2168.6661 -2168.6661 -0.059346527 -0.064547543 -0.046273141 -0.067218895 -2168.6661 0 1038800 -2168.6661 -2168.6661 0.00050315594 -5.5182716e-05 0.0011327805 0.00043187005 -2168.6661 0 1038842 -2168.6661 -2168.6661 -0.00021376534 0.0005615155 -0.00119382 -8.9915232e-06 -2168.6661 0 Loop time of 0.93877 on 1 procs for 396 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 = -2168.66607879 -2168.66610691 -2168.66610691 Force two-norm initial, final = 0.332306 2.06736e-05 Force max component initial, final = 0.304163 4.47413e-06 Final line search alpha, max atom move = 1 4.47413e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60136 | 0.60136 | 0.60136 | 0.0 | 64.06 Neigh | 0.2235 | 0.2235 | 0.2235 | 0.0 | 23.81 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 4.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.05 Other | | 0.06646 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 138 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038842 -2168.8786 -2168.8786 -289.4014 198.42456 -298.59568 -768.03308 -2168.8786 0 1038900 -2168.8814 -2168.8814 -7.2159685 2.7424189 -33.614288 9.2239634 -2168.8814 0 1039000 -2168.8816 -2168.8816 5.9598322 7.828031 19.459534 -9.4080684 -2168.8816 0 1039100 -2168.8816 -2168.8816 0.050073897 -0.68801668 1.4743262 -0.63608788 -2168.8816 0 1039200 -2168.8816 -2168.8816 -3.0366616 -1.3202615 -2.7156331 -5.0740903 -2168.8816 0 1039300 -2168.8816 -2168.8816 0.13543343 0.00099970732 0.18076262 0.22453796 -2168.8816 0 1039364 -2168.8816 -2168.8816 -0.028227063 -0.075975803 0.033958453 -0.04266384 -2168.8816 0 Loop time of 1.27376 on 1 procs for 522 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 = -2168.87862814 -2168.8815924 -2168.8815924 Force two-norm initial, final = 3.2275 0.000455933 Force max component initial, final = 2.87839 0.000284712 Final line search alpha, max atom move = 1 0.000284712 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77333 | 0.77333 | 0.77333 | 0.0 | 60.71 Neigh | 0.3478 | 0.3478 | 0.3478 | 0.0 | 27.31 Comm | 0.060488 | 0.060488 | 0.060488 | 0.0 | 4.75 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.05 Other | | 0.09143 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 230 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039364 -2169.2725 -2169.2725 -551.55766 371.98434 -578.00075 -1448.6566 -2169.2725 0 1039400 -2169.282 -2169.282 65.573821 128.21104 -66.805054 135.31548 -2169.282 0 1039500 -2169.2828 -2169.2828 34.465327 63.996279 -24.257101 63.656804 -2169.2828 0 1039600 -2169.2829 -2169.2829 10.562199 14.264431 -3.3083297 20.730498 -2169.2829 0 1039700 -2169.2829 -2169.2829 -0.21842915 -1.0780299 -0.22573281 0.64847522 -2169.2829 0 1039800 -2169.2829 -2169.2829 -0.98244149 -1.383911 -1.1140134 -0.4494001 -2169.2829 0 1039900 -2169.2829 -2169.2829 -0.130927 -0.15237205 -0.0052272487 -0.23518169 -2169.2829 0 1040000 -2169.2829 -2169.2829 -0.0010711887 -0.0014522459 -0.0012983738 -0.0004629464 -2169.2829 0 1040100 -2169.2829 -2169.2829 7.7279532e-07 0.00010830355 -0.00011821533 1.2230165e-05 -2169.2829 0 1040200 -2169.2829 -2169.2829 -5.7211578e-08 -8.7598332e-08 -2.3757853e-08 -6.0278548e-08 -2169.2829 0 1040221 -2169.2829 -2169.2829 2.5289134e-08 4.7581432e-08 1.235589e-08 1.593008e-08 -2169.2829 0 Loop time of 2.15271 on 1 procs for 857 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 = -2169.27249145 -2169.28289563 -2169.28289563 Force two-norm initial, final = 6.1011 3.19276e-10 Force max component initial, final = 5.42882 1.7828e-10 Final line search alpha, max atom move = 1 1.7828e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 67.25 Neigh | 0.44141 | 0.44141 | 0.44141 | 0.0 | 20.50 Comm | 0.080992 | 0.080992 | 0.080992 | 0.0 | 3.76 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.05 Other | | 0.1813 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48463 ave 48463 max 48463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48463 Ave neighs/atom = 417.784 Neighbor list builds = 346 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040221 -2169.8296 -2169.8296 -733.16436 584.49244 -825.33011 -1958.6554 -2169.8296 0 1040300 -2169.8493 -2169.8493 -16.409657 0.91990715 26.243262 -76.392139 -2169.8493 0 1040400 -2169.8497 -2169.8497 6.119353 -1.4389263 8.7672405 11.029745 -2169.8497 0 1040500 -2169.8497 -2169.8497 3.5125575 5.8033958 1.073083 3.6611936 -2169.8497 0 1040600 -2169.8497 -2169.8497 -2.1438355 -1.5686072 -0.74119086 -4.1217084 -2169.8497 0 1040700 -2169.8497 -2169.8497 -0.23815897 -0.28654021 -0.061106768 -0.36682992 -2169.8497 0 1040800 -2169.8497 -2169.8497 0.15744845 0.79259186 0.064701568 -0.38494808 -2169.8497 0 1040900 -2169.8497 -2169.8497 0.18526425 -0.074863648 0.047913934 0.58274245 -2169.8497 0 1041000 -2169.8497 -2169.8497 -0.0087927466 -0.010871416 0.10482868 -0.1203355 -2169.8497 0 1041100 -2169.8497 -2169.8497 -0.0075890917 0.010182048 -0.088947759 0.055998436 -2169.8497 0 1041200 -2169.8497 -2169.8497 0.0031908173 -0.00024411347 0.022740073 -0.012923508 -2169.8497 0 1041214 -2169.8497 -2169.8497 -0.048902259 -0.037138752 -0.062304572 -0.047263453 -2169.8497 0 Loop time of 2.88336 on 1 procs for 993 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 = -2169.82955151 -2169.84972385 -2169.84972385 Force two-norm initial, final = 8.39002 0.000340029 Force max component initial, final = 7.33907 0.000233424 Final line search alpha, max atom move = 1 0.000233424 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2259 | 2.2259 | 2.2259 | 0.0 | 77.20 Neigh | 0.3669 | 0.3669 | 0.3669 | 0.0 | 12.72 Comm | 0.087528 | 0.087528 | 0.087528 | 0.0 | 3.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.04 Other | | 0.2017 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 287 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041214 -2170.5115 -2170.5115 -894.71076 758.82288 -1077.7324 -2365.2227 -2170.5115 0 1041300 -2170.5409 -2170.5409 16.675923 -5.2421444 43.798469 11.471443 -2170.5409 0 1041400 -2170.5415 -2170.5415 -1.0236615 -3.4341137 -3.4785267 3.841656 -2170.5415 0 1041500 -2170.5415 -2170.5415 2.4463896 3.1521793 2.1216742 2.0653153 -2170.5415 0 1041600 -2170.5415 -2170.5415 -0.28987985 0.029667277 -0.77212004 -0.12718679 -2170.5415 0 1041700 -2170.5415 -2170.5415 0.072761816 0.10966129 -0.09454579 0.20316995 -2170.5415 0 1041800 -2170.5415 -2170.5415 -0.044039649 -0.082677889 -0.03638217 -0.013058888 -2170.5415 0 1041900 -2170.5415 -2170.5415 -0.017296615 0.011255079 -0.026780889 -0.036364035 -2170.5415 0 1041916 -2170.5415 -2170.5415 0.004242077 0.0034195971 0.0096738009 -0.00036716694 -2170.5415 0 Loop time of 1.42448 on 1 procs for 702 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 = -2170.51150636 -2170.541478 -2170.541478 Force two-norm initial, final = 10.2999 4.36553e-05 Force max component initial, final = 8.86094 3.62362e-05 Final line search alpha, max atom move = 1 3.62362e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88091 | 0.88091 | 0.88091 | 0.0 | 61.84 Neigh | 0.37102 | 0.37102 | 0.37102 | 0.0 | 26.05 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 4.10 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.1133 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 384 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041916 -2171.2536 -2171.2536 -992.83576 950.96444 -1314.4744 -2614.9973 -2171.2536 0 1042000 -2171.288 -2171.288 11.595149 20.128397 7.0072625 7.649789 -2171.288 0 1042100 -2171.289 -2171.289 22.879944 12.130138 -1.3177758 57.827469 -2171.289 0 1042200 -2171.2891 -2171.2891 1.0154385 0.88749972 -2.8505601 5.0093758 -2171.2891 0 1042300 -2171.2891 -2171.2891 0.0071190548 0.46072947 0.52153707 -0.96090937 -2171.2891 0 1042400 -2171.2891 -2171.2891 0.0067272903 0.17383344 0.28580813 -0.4394597 -2171.2891 0 1042500 -2171.2891 -2171.2891 0.043236787 0.023521573 0.022716599 0.08347219 -2171.2891 0 1042600 -2171.2891 -2171.2891 0.074362546 -0.02373665 0.16730056 0.079523732 -2171.2891 0 1042700 -2171.2891 -2171.2891 -9.766299e-05 -1.5914982e-05 3.8040783e-06 -0.00028087807 -2171.2891 0 1042763 -2171.2891 -2171.2891 -5.5731045e-05 -0.0012741982 0.00060659884 0.00050040621 -2171.2891 0 Loop time of 2.20898 on 1 procs for 847 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 = -2171.25355698 -2171.28907415 -2171.28907415 Force two-norm initial, final = 11.6859 5.69184e-06 Force max component initial, final = 9.79462 4.77071e-06 Final line search alpha, max atom move = 1 4.77071e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 67.80 Neigh | 0.42213 | 0.42213 | 0.42213 | 0.0 | 19.11 Comm | 0.084406 | 0.084406 | 0.084406 | 0.0 | 3.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.04 Other | | 0.2035 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 388 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042763 -2171.9461 -2171.9461 -882.71745 1177.4558 -1515.0365 -2310.5716 -2171.9461 0 1042800 -2171.9733 -2171.9733 25.518891 169.50218 2.5249716 -95.47048 -2171.9733 0 1042900 -2171.9757 -2171.9757 -46.568335 53.389365 -129.2805 -63.813869 -2171.9757 0 1043000 -2171.9759 -2171.9759 1.3154726 1.767093 0.16272093 2.0166039 -2171.9759 0 1043100 -2171.9759 -2171.9759 -0.58694095 -0.40097127 -0.47388041 -0.88597115 -2171.9759 0 1043200 -2171.9759 -2171.9759 0.11094758 0.28061051 0.2413844 -0.18915217 -2171.9759 0 1043300 -2171.9759 -2171.9759 -0.11691165 -0.011503841 -0.09841756 -0.24081356 -2171.9759 0 1043400 -2171.9759 -2171.9759 0.15130594 0.10481471 0.25023336 0.098869758 -2171.9759 0 1043500 -2171.9759 -2171.9759 0.027315888 0.10361863 -0.18138828 0.15971732 -2171.9759 0 1043600 -2171.9759 -2171.9759 0.021722577 0.016024664 0.08255694 -0.033413872 -2171.9759 0 1043700 -2171.9759 -2171.9759 -0.00047450239 0.022555354 0.039572407 -0.063551268 -2171.9759 0 1043800 -2171.9759 -2171.9759 -0.001925511 -0.044563578 -0.023788401 0.062575447 -2171.9759 0 1043900 -2171.9759 -2171.9759 0.030759857 0.026120332 0.042839841 0.023319398 -2171.9759 0 1044000 -2171.9759 -2171.9759 7.0657692e-05 0.00017407579 0.00030118479 -0.0002632875 -2171.9759 0 1044100 -2171.9759 -2171.9759 3.9472457e-05 0.00023655955 -4.8667031e-05 -6.9475149e-05 -2171.9759 0 1044200 -2171.9759 -2171.9759 1.5057335e-05 -0.00015648779 5.2026642e-05 0.00014963315 -2171.9759 0 1044300 -2171.9759 -2171.9759 2.5250021e-07 3.2176068e-07 1.2552921e-07 3.1021075e-07 -2171.9759 0 1044328 -2171.9759 -2171.9759 5.4235569e-08 3.9016112e-08 7.1426494e-08 5.2264101e-08 -2171.9759 0 Loop time of 3.14208 on 1 procs for 1565 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 = -2171.94605275 -2171.97594324 -2171.97594324 Force two-norm initial, final = 11.385 4.91522e-10 Force max component initial, final = 8.65239 2.67461e-10 Final line search alpha, max atom move = 1 2.67461e-10 Iterations, force evaluations = 1565 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3089 | 2.3089 | 2.3089 | 0.0 | 73.48 Neigh | 0.40708 | 0.40708 | 0.40708 | 0.0 | 12.96 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 3.39 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Modify | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.05 Other | | 0.3175 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 360 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044328 -2172.4191 -2172.4191 -583.73576 1429.9184 -1634.4036 -1546.7221 -2172.4191 0 1044400 -2172.4329 -2172.4329 -86.143458 -168.09258 -132.47946 42.141669 -2172.4329 0 1044500 -2172.4334 -2172.4334 -4.3567475 -6.3221883 -2.9467176 -3.8013366 -2172.4334 0 1044600 -2172.4334 -2172.4334 0.77256096 -0.074750732 0.42631613 1.9661175 -2172.4334 0 1044700 -2172.4334 -2172.4334 -0.031467835 1.2078537 0.36289834 -1.6651556 -2172.4334 0 1044800 -2172.4334 -2172.4334 -0.25076049 -0.17081028 -0.89269676 0.31122558 -2172.4334 0 1044900 -2172.4334 -2172.4334 0.32393313 0.11907023 0.5251092 0.32761996 -2172.4334 0 1045000 -2172.4334 -2172.4334 -0.0095052019 -0.031263248 0.019768913 -0.017021271 -2172.4334 0 1045100 -2172.4334 -2172.4334 -0.076083992 -0.036657583 -0.13324503 -0.058349366 -2172.4334 0 1045200 -2172.4334 -2172.4334 0.016193141 0.011517804 0.024123514 0.012938106 -2172.4334 0 1045300 -2172.4334 -2172.4334 -0.0052155306 -0.0082268179 -0.0044689047 -0.0029508693 -2172.4334 0 1045400 -2172.4334 -2172.4334 -0.0014183868 0.0053357677 -0.0068199175 -0.0027710106 -2172.4334 0 1045500 -2172.4334 -2172.4334 -8.9068821e-06 4.2934035e-06 -1.3366702e-05 -1.7647348e-05 -2172.4334 0 1045600 -2172.4334 -2172.4334 -4.0420047e-08 -7.7728074e-08 8.6084298e-09 -5.2140496e-08 -2172.4334 0 1045666 -2172.4334 -2172.4334 -1.2292877e-07 -5.801418e-07 3.0416676e-07 -9.2811274e-08 -2172.4334 0 Loop time of 3.15287 on 1 procs for 1338 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 = -2172.41906602 -2172.43340326 -2172.43340326 Force two-norm initial, final = 10.0527 2.48626e-09 Force max component initial, final = 6.11912 2.17116e-09 Final line search alpha, max atom move = 1 2.17116e-09 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3423 | 2.3423 | 2.3423 | 0.0 | 74.29 Neigh | 0.40134 | 0.40134 | 0.40134 | 0.0 | 12.73 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 4.59 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.05 Other | | 0.2625 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48607 ave 48607 max 48607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48607 Ave neighs/atom = 419.026 Neighbor list builds = 295 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045666 -2172.4642 -2172.4642 -40.035883 1628.1904 -1641.2028 -107.09527 -2172.4642 0 1045700 -2172.4659 -2172.4659 1.1679806 0.85219181 0.57102632 2.0807236 -2172.4659 0 1045800 -2172.4659 -2172.4659 -1.1504388 -1.0006593 -0.44050235 -2.0101547 -2172.4659 0 1045850 -2172.4659 -2172.4659 -0.23339496 -0.32503988 0.036651398 -0.41179641 -2172.4659 0 Loop time of 0.3983 on 1 procs for 184 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 = -2172.46416527 -2172.46590329 -2172.46590329 Force two-norm initial, final = 8.66393 0.00216305 Force max component initial, final = 6.14379 0.00154155 Final line search alpha, max atom move = 1 0.00154155 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24491 | 0.24491 | 0.24491 | 0.0 | 61.49 Neigh | 0.10283 | 0.10283 | 0.10283 | 0.0 | 25.82 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 4.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.05 Other | | 0.03324 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48612 ave 48612 max 48612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48612 Ave neighs/atom = 419.069 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045850 -2171.9051 -2171.9051 730.41099 1726.0138 -1499.7686 1964.9878 -2171.9051 0 1045900 -2171.9248 -2171.9248 -22.720654 22.258906 -61.848708 -28.572161 -2171.9248 0 1046000 -2171.9258 -2171.9258 13.348862 21.181658 8.9378505 9.927079 -2171.9258 0 1046100 -2171.9258 -2171.9258 -0.73210947 -1.2196021 -5.3363563 4.3596299 -2171.9258 0 1046200 -2171.9258 -2171.9258 -0.24463285 -2.3908107 2.9209684 -1.2640563 -2171.9258 0 1046300 -2171.9258 -2171.9258 -0.44011078 -0.26678541 -0.90045989 -0.15308702 -2171.9258 0 1046400 -2171.9258 -2171.9258 0.70758075 -0.8804307 1.7344981 1.2686749 -2171.9258 0 1046500 -2171.9258 -2171.9258 0.094075807 0.15640155 0.15597232 -0.030146445 -2171.9258 0 1046596 -2171.9258 -2171.9258 -0.0091392665 -0.0058707929 -0.012822782 -0.008724224 -2171.9258 0 Loop time of 1.88802 on 1 procs for 746 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 = -2171.90505951 -2171.92579906 -2171.92579906 Force two-norm initial, final = 11.3881 7.10054e-05 Force max component initial, final = 7.3558 4.80214e-05 Final line search alpha, max atom move = 1 4.80214e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0941 | 1.0941 | 1.0941 | 0.0 | 57.95 Neigh | 0.44368 | 0.44368 | 0.44368 | 0.0 | 23.50 Comm | 0.089191 | 0.089191 | 0.089191 | 0.0 | 4.72 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.05 Other | | 0.26 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 346 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046596 -2170.7124 -2170.7124 1588.9319 1670.5303 -1219.6551 4315.9205 -2170.7124 0 1046600 -2170.7226 -2170.7226 -1965.9258 -3068.9577 -3366.5593 537.73965 -2170.7226 0 1046700 -2170.7998 -2170.7998 -35.367117 -87.345387 -211.66497 192.909 -2170.7998 0 1046800 -2170.8008 -2170.8008 6.16434 -28.679369 14.592472 32.579917 -2170.8008 0 1046900 -2170.8008 -2170.8008 -1.1800004 -0.96623228 -1.368516 -1.2052529 -2170.8008 0 1047000 -2170.8008 -2170.8008 -1.2617385 -2.6339641 -0.81423457 -0.33701693 -2170.8008 0 1047100 -2170.8008 -2170.8008 0.49094593 0.2628442 1.3148674 -0.10487382 -2170.8008 0 1047200 -2170.8008 -2170.8008 0.056421692 0.15291948 0.015425744 0.00091984664 -2170.8008 0 1047300 -2170.8008 -2170.8008 0.10553761 0.07264746 0.63923769 -0.39527234 -2170.8008 0 1047400 -2170.8008 -2170.8008 0.059938337 0.056121435 0.091757789 0.031935786 -2170.8008 0 1047417 -2170.8008 -2170.8008 0.0078489853 0.004052505 0.039899621 -0.02040517 -2170.8008 0 Loop time of 2.10831 on 1 procs for 821 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 = -2170.71239426 -2170.80084311 -2170.80084311 Force two-norm initial, final = 18.2244 0.000170325 Force max component initial, final = 16.1588 0.000149464 Final line search alpha, max atom move = 1 0.000149464 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.47 | 1.47 | 1.47 | 0.0 | 69.73 Neigh | 0.33652 | 0.33652 | 0.33652 | 0.0 | 15.96 Comm | 0.074283 | 0.074283 | 0.074283 | 0.0 | 3.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.2263 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 352 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047417 -2169.0489 -2169.0489 2288.6693 1390.2283 -898.7536 6374.5332 -2169.0489 0 1047500 -2169.2257 -2169.2257 0.31246521 -12.745895 -27.186386 40.869676 -2169.2257 0 1047600 -2169.2285 -2169.2285 46.182255 106.92134 40.707853 -9.0824295 -2169.2285 0 1047700 -2169.2292 -2169.2292 1.5790996 5.5450264 -0.15134415 -0.65638339 -2169.2292 0 1047800 -2169.2292 -2169.2292 1.2511958 2.1007716 0.33646904 1.3163468 -2169.2292 0 1047900 -2169.2292 -2169.2292 0.12455048 0.31130572 0.70201589 -0.63967018 -2169.2292 0 1048000 -2169.2292 -2169.2292 -0.51975966 -0.39771123 -0.0043821238 -1.1571856 -2169.2292 0 1048100 -2169.2292 -2169.2292 -0.080398153 -0.096280089 -0.10966465 -0.035249725 -2169.2292 0 1048200 -2169.2292 -2169.2292 0.20304162 0.34574337 0.26122076 0.0021607416 -2169.2292 0 1048300 -2169.2292 -2169.2292 0.033736165 0.018319756 0.031560425 0.051328313 -2169.2292 0 1048336 -2169.2292 -2169.2292 -0.029822827 -0.0081665003 -0.008122375 -0.073179605 -2169.2292 0 Loop time of 3.21278 on 1 procs for 919 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 = -2169.04892578 -2169.22918723 -2169.22918723 Force two-norm initial, final = 25.1397 0.000287273 Force max component initial, final = 23.874 0.000274038 Final line search alpha, max atom move = 1 0.000274038 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 64.46 Neigh | 0.73033 | 0.73033 | 0.73033 | 0.0 | 22.73 Comm | 0.13674 | 0.13674 | 0.13674 | 0.0 | 4.26 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.017243 | 0.017243 | 0.017243 | 0.0 | 0.54 Other | | 0.2571 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 458 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048336 -2167.1721 -2167.1721 2708.2064 1009.842 -594.74694 7709.524 -2167.1721 0 1048400 -2167.4152 -2167.4152 -226.828 -45.136444 -220.08348 -415.26408 -2167.4152 0 1048500 -2167.4204 -2167.4204 -10.204379 -33.6141 8.999348 -5.9983848 -2167.4204 0 1048600 -2167.4205 -2167.4205 -1.7226573 -3.5440941 -6.8585835 5.2347057 -2167.4205 0 1048700 -2167.4205 -2167.4205 -6.1116639 -23.566315 -0.17502906 5.4063519 -2167.4205 0 1048800 -2167.4205 -2167.4205 -0.031888432 -0.065669189 -0.023037416 -0.0069586924 -2167.4205 0 1048900 -2167.4205 -2167.4205 0.0020595561 -0.0081786881 0.0063941236 0.0079632327 -2167.4205 0 1049000 -2167.4205 -2167.4205 0.0033631242 0.0045669415 0.0094046404 -0.0038822091 -2167.4205 0 1049100 -2167.4205 -2167.4205 -0.00083454188 -1.8022348e-05 0.00022691739 -0.0027125207 -2167.4205 0 1049151 -2167.4205 -2167.4205 9.8031198e-05 2.9813598e-06 2.2840593e-05 0.00026827164 -2167.4205 0 Loop time of 2.25846 on 1 procs for 815 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2167.17207407 -2167.42052316 -2167.42052316 Force two-norm initial, final = 29.7875 1.78406e-06 Force max component initial, final = 28.8877 1.0051e-06 Final line search alpha, max atom move = 0.5 5.02549e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 57.89 Neigh | 0.64377 | 0.64377 | 0.64377 | 0.0 | 28.50 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 4.25 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.04 Other | | 0.2101 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 359 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049151 -2165.2905 -2165.2905 2866.5348 653.65133 -353.19864 8299.1516 -2165.2905 0 1049200 -2165.5552 -2165.5552 -360.59185 -68.88889 -821.11431 -191.77235 -2165.5552 0 1049300 -2165.5648 -2165.5648 -15.659058 739.81654 -669.27311 -117.52061 -2165.5648 0 1049400 -2165.5658 -2165.5658 2.8870791 -0.065380839 5.7235674 3.0030507 -2165.5658 0 1049500 -2165.5658 -2165.5658 0.20036136 -0.50648208 0.73454463 0.37302153 -2165.5658 0 1049600 -2165.5658 -2165.5658 0.03549943 0.058521067 -0.023131996 0.071109219 -2165.5658 0 1049700 -2165.5658 -2165.5658 -0.0019239274 -0.0042375212 0.00032289784 -0.0018571589 -2165.5658 0 1049800 -2165.5658 -2165.5658 -8.7590418e-05 -9.4087231e-05 -7.3704424e-05 -9.4979599e-05 -2165.5658 0 1049830 -2165.5658 -2165.5658 -5.9930406e-06 -1.116833e-05 -3.0260434e-06 -3.7847483e-06 -2165.5658 0 Loop time of 2.089 on 1 procs for 679 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.29052793 -2165.56583611 -2165.56583611 Force two-norm initial, final = 31.828 4.58409e-08 Force max component initial, final = 31.1151 4.19038e-08 Final line search alpha, max atom move = 1 4.19038e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 66.97 Neigh | 0.42186 | 0.42186 | 0.42186 | 0.0 | 20.19 Comm | 0.080104 | 0.080104 | 0.080104 | 0.0 | 3.83 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.04 Other | | 0.187 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 354 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049830 -2163.5342 -2163.5342 2714.668 231.46591 -203.35777 8115.8957 -2163.5342 0 1049900 -2163.7879 -2163.7879 -86.163517 -74.036812 -70.930647 -113.52309 -2163.7879 0 1050000 -2163.794 -2163.794 6.3112305 8.1075251 6.119801 4.7063652 -2163.794 0 1050100 -2163.7941 -2163.7941 -5.6988571 -2.9391558 -4.1240651 -10.033351 -2163.7941 0 1050200 -2163.7941 -2163.7941 10.147361 13.053501 8.6586261 8.7299569 -2163.7941 0 1050300 -2163.7941 -2163.7941 -2.0698039 -2.1808581 -2.9066281 -1.1219254 -2163.7941 0 1050400 -2163.7941 -2163.7941 -0.016167205 -0.048196534 0.0014438677 -0.0017489497 -2163.7941 0 1050500 -2163.7941 -2163.7941 -0.29348526 -0.32967483 -0.015688309 -0.53509263 -2163.7941 0 1050600 -2163.7941 -2163.7941 0.011380609 0.011505781 0.011925261 0.010710785 -2163.7941 0 1050700 -2163.7941 -2163.7941 -3.6176395e-06 6.4124297e-06 5.4089792e-06 -2.2674327e-05 -2163.7941 0 1050800 -2163.7941 -2163.7941 -1.8002364e-07 -9.5593974e-08 -3.0112221e-07 -1.4335474e-07 -2163.7941 0 1050900 -2163.7941 -2163.7941 6.0485153e-07 4.8542166e-07 8.1943263e-07 5.0970029e-07 -2163.7941 0 1050902 -2163.7941 -2163.7941 1.7155132e-08 2.8637296e-08 -1.372372e-08 3.6551822e-08 -2163.7941 0 Loop time of 2.24107 on 1 procs for 1072 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 = -2163.53421995 -2163.79414844 -2163.79414844 Force two-norm initial, final = 31.0356 2.76094e-10 Force max component initial, final = 30.4475 1.37119e-10 Final line search alpha, max atom move = 1 1.37119e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 66.22 Neigh | 0.49559 | 0.49559 | 0.49559 | 0.0 | 22.11 Comm | 0.076213 | 0.076213 | 0.076213 | 0.0 | 3.40 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.05 Other | | 0.184 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 403 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050902 -2161.9519 -2161.9519 2502.8681 2.5440878 -103.60643 7609.6666 -2161.9519 0 1051000 -2162.1739 -2162.1739 6.8144598 32.583727 74.365988 -86.506336 -2162.1739 0 1051100 -2162.1775 -2162.1775 5.1738274 15.495214 -0.90555224 0.93182082 -2162.1775 0 1051200 -2162.1775 -2162.1775 -44.641099 -28.406261 -49.251569 -56.265466 -2162.1775 0 1051300 -2162.1775 -2162.1775 -0.59029249 -7.107537 2.4402327 2.8964269 -2162.1775 0 1051400 -2162.1775 -2162.1775 0.00032148379 -0.0005197848 0.0028870478 -0.0014028117 -2162.1775 0 1051500 -2162.1775 -2162.1775 -0.069411823 -0.058238313 -0.043284778 -0.10671238 -2162.1775 0 1051600 -2162.1775 -2162.1775 -0.016273452 -0.033986879 -0.020898998 0.0060655224 -2162.1775 0 1051700 -2162.1775 -2162.1775 0.0055801365 0.0048719578 0.0083537259 0.0035147258 -2162.1775 0 1051748 -2162.1775 -2162.1775 0.001158971 0.0053987682 0.0043591208 -0.0062809759 -2162.1775 0 Loop time of 1.95828 on 1 procs for 846 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 = -2161.9519106 -2162.17753852 -2162.17753852 Force two-norm initial, final = 29.0819 3.83779e-05 Force max component initial, final = 28.5665 2.35777e-05 Final line search alpha, max atom move = 1 2.35777e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 67.48 Neigh | 0.39467 | 0.39467 | 0.39467 | 0.0 | 20.15 Comm | 0.080769 | 0.080769 | 0.080769 | 0.0 | 4.12 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.05 Other | | 0.1603 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 422 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051748 -2160.566 -2160.566 2242.4246 -124.57348 -40.227562 6892.0748 -2160.566 0 1051800 -2160.7381 -2160.7381 33.196634 39.784608 51.883718 7.9215761 -2160.7381 0 1051900 -2160.7501 -2160.7501 -4.711246 -3.9642875 -2.5792098 -7.5902407 -2160.7501 0 1052000 -2160.7501 -2160.7501 -2.2588431 -3.1532377 -1.5495505 -2.073741 -2160.7501 0 1052100 -2160.7502 -2160.7502 -0.35258968 -0.36391082 0.54845676 -1.242315 -2160.7502 0 1052200 -2160.7502 -2160.7502 -0.076478059 -0.58587268 0.04875068 0.30768783 -2160.7502 0 1052300 -2160.7502 -2160.7502 -0.10456328 -0.68894704 -0.715605 1.0908622 -2160.7502 0 1052335 -2160.7502 -2160.7502 -0.13760954 -0.18695206 -0.13753946 -0.088337114 -2160.7502 0 Loop time of 1.67968 on 1 procs for 587 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 = -2160.56599929 -2160.75018035 -2160.75018035 Force two-norm initial, final = 26.3404 0.000947522 Force max component initial, final = 25.8885 0.000702706 Final line search alpha, max atom move = 1 0.000702706 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 59.77 Neigh | 0.47418 | 0.47418 | 0.47418 | 0.0 | 28.23 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 6.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.08459 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 384 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052335 -2160.7506 -2160.7506 -0.6898679 -0.31779903 0.063607841 -1.8154125 -2160.7506 0 1052400 -2160.7506 -2160.7506 0.026779333 0.018054443 0.03165152 0.030632035 -2160.7506 0 1052500 -2160.7506 -2160.7506 -0.023167107 0.09979033 -0.020612216 -0.14867943 -2160.7506 0 1052518 -2160.7506 -2160.7506 -0.0093084212 -0.024230309 -0.021151778 0.017456823 -2160.7506 0 Loop time of 0.301372 on 1 procs for 183 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 = -2160.75057521 -2160.75057523 -2160.75057523 Force two-norm initial, final = 0.00704203 0.000149765 Force max component initial, final = 0.00682312 9.10682e-05 Final line search alpha, max atom move = 1 9.10682e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26487 | 0.26487 | 0.26487 | 0.0 | 87.89 Neigh | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.57 Comm | 0.0088048 | 0.0088048 | 0.0088048 | 0.0 | 2.92 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.07 Other | | 0.02575 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 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 : 1052518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052518 -2159.3794 -2159.3794 1940.7672 -214.81614 -11.376018 6048.4937 -2159.3794 0 1052600 -2159.5185 -2159.5185 -103.18487 -137.91964 -81.037328 -90.597659 -2159.5185 0 1052700 -2159.5211 -2159.5211 1.5421712 -19.966363 20.311331 4.2815462 -2159.5211 0 1052800 -2159.5211 -2159.5211 2.8224732 38.208026 -6.3009361 -23.43967 -2159.5211 0 1052900 -2159.5211 -2159.5211 3.6393142 5.9220566 0.82002684 4.1758591 -2159.5211 0 1053000 -2159.5211 -2159.5211 -0.24119839 -0.24574515 -0.31990199 -0.15794803 -2159.5211 0 1053100 -2159.5211 -2159.5211 -0.35792568 -0.65298193 0.10840001 -0.52919512 -2159.5211 0 1053200 -2159.5211 -2159.5211 0.15295163 0.057142855 -0.14286681 0.54457883 -2159.5211 0 1053238 -2159.5211 -2159.5211 0.036236121 0.0086746236 0.065326266 0.034707472 -2159.5211 0 Loop time of 1.34245 on 1 procs for 720 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 = -2159.37942356 -2159.52111473 -2159.52111473 Force two-norm initial, final = 23.1269 0.000449303 Force max component initial, final = 22.7329 0.000245638 Final line search alpha, max atom move = 1 0.000245638 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.825 | 0.825 | 0.825 | 0.0 | 61.45 Neigh | 0.33305 | 0.33305 | 0.33305 | 0.0 | 24.81 Comm | 0.055187 | 0.055187 | 0.055187 | 0.0 | 4.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.1283 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 311 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053238 -2158.381 -2158.381 1627.6201 -276.447 18.843745 5140.4635 -2158.381 0 1053300 -2158.4816 -2158.4816 -130.98464 20.852856 -183.66207 -230.1447 -2158.4816 0 1053400 -2158.484 -2158.484 14.678875 -44.789286 34.630292 54.19562 -2158.484 0 1053500 -2158.4846 -2158.4846 8.7485109 -8.4487649 13.543647 21.15065 -2158.4846 0 1053600 -2158.4846 -2158.4846 -1.6261236 -3.7051694 -1.2981862 0.12498489 -2158.4846 0 1053700 -2158.4846 -2158.4846 -0.20961014 -0.78580275 -0.60245804 0.75943035 -2158.4846 0 1053800 -2158.4846 -2158.4846 -0.24545537 -0.24627512 -0.46778466 -0.022306319 -2158.4846 0 1053900 -2158.4846 -2158.4846 -0.0055588253 -0.077825905 -0.11789081 0.17904024 -2158.4846 0 1054000 -2158.4846 -2158.4846 1.4127065e-05 -1.8657796e-05 7.9332312e-05 -1.829332e-05 -2158.4846 0 1054100 -2158.4846 -2158.4846 1.6125098e-06 1.4188793e-06 1.3067002e-06 2.1119498e-06 -2158.4846 0 1054161 -2158.4846 -2158.4846 9.4768699e-09 3.4933514e-09 6.1719956e-08 -3.6782698e-08 -2158.4846 0 Loop time of 2.20106 on 1 procs for 923 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 = -2158.38100559 -2158.48463142 -2158.48463142 Force two-norm initial, final = 19.6744 8.35776e-10 Force max component initial, final = 19.3301 2.32183e-10 Final line search alpha, max atom move = 1 2.32183e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 60.37 Neigh | 0.59876 | 0.59876 | 0.59876 | 0.0 | 27.20 Comm | 0.090428 | 0.090428 | 0.090428 | 0.0 | 4.11 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.04 Other | | 0.1818 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 448 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054161 -2157.5598 -2157.5598 1331.4821 -277.72476 14.049654 4258.1215 -2157.5598 0 1054200 -2157.6274 -2157.6274 -12.405564 -1.253566 -7.38522 -28.577906 -2157.6274 0 1054300 -2157.6311 -2157.6311 20.889365 48.281534 23.997294 -9.6107318 -2157.6311 0 1054400 -2157.6316 -2157.6316 -5.6095726 -6.8637874 -9.1839941 -0.7809363 -2157.6316 0 1054500 -2157.6316 -2157.6316 -0.86033999 0.58476985 -2.4665587 -0.69923112 -2157.6316 0 1054600 -2157.6316 -2157.6316 -0.019343174 0.0080316801 -0.06760344 0.0015422387 -2157.6316 0 1054700 -2157.6316 -2157.6316 0.033609821 0.033265236 0.052436206 0.015128019 -2157.6316 0 1054800 -2157.6316 -2157.6316 0.026068155 -0.0030340109 0.052907688 0.028330788 -2157.6316 0 1054900 -2157.6316 -2157.6316 -0.0009420789 -0.001459277 0.0011749065 -0.0025418662 -2157.6316 0 1054929 -2157.6316 -2157.6316 0.0032251749 -0.0014323241 0.018718889 -0.0076110398 -2157.6316 0 Loop time of 1.66808 on 1 procs for 768 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 = -2157.55976816 -2157.63164194 -2157.63164194 Force two-norm initial, final = 16.3097 7.63508e-05 Force max component initial, final = 16.0193 7.04456e-05 Final line search alpha, max atom move = 1 7.04456e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 65.83 Neigh | 0.36496 | 0.36496 | 0.36496 | 0.0 | 21.88 Comm | 0.064768 | 0.064768 | 0.064768 | 0.0 | 3.88 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.05 Other | | 0.1392 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 360 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054929 -2156.9068 -2156.9068 1031.4594 -294.83376 2.5041055 3386.7079 -2156.9068 0 1055000 -2156.9518 -2156.9518 -32.763614 -36.868221 -153.8873 92.464678 -2156.9518 0 1055100 -2156.953 -2156.953 10.368413 -1.0890226 46.594908 -14.400646 -2156.953 0 1055200 -2156.953 -2156.953 0.55393265 0.37628462 0.77480545 0.51070789 -2156.953 0 1055300 -2156.9531 -2156.9531 -0.018154104 0.0054217778 -0.0054986608 -0.054385428 -2156.9531 0 1055400 -2156.9531 -2156.9531 -0.003929514 -0.019713135 0.011415239 -0.003490646 -2156.9531 0 1055500 -2156.9531 -2156.9531 0.00076639525 -0.0022763654 0.0071179263 -0.0025423751 -2156.9531 0 1055563 -2156.9531 -2156.9531 -0.0011223695 -0.00091079487 -0.0007222985 -0.0017340151 -2156.9531 0 Loop time of 1.20882 on 1 procs for 634 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 = -2156.90683544 -2156.95305595 -2156.95305595 Force two-norm initial, final = 12.995 1.30093e-05 Force max component initial, final = 12.7459 6.52597e-06 Final line search alpha, max atom move = 1 6.52597e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76032 | 0.76032 | 0.76032 | 0.0 | 62.90 Neigh | 0.30848 | 0.30848 | 0.30848 | 0.0 | 25.52 Comm | 0.048852 | 0.048852 | 0.048852 | 0.0 | 4.04 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.05 Other | | 0.09037 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 294 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055563 -2156.4117 -2156.4117 794.47731 -204.89986 11.814466 2576.5173 -2156.4117 0 1055600 -2156.4366 -2156.4366 25.561136 39.982341 20.928956 15.77211 -2156.4366 0 1055700 -2156.4386 -2156.4386 -9.7720874 -12.828267 -10.813495 -5.6744996 -2156.4386 0 1055800 -2156.4387 -2156.4387 -0.59676515 -0.29840184 -1.3379032 -0.15399041 -2156.4387 0 1055900 -2156.4387 -2156.4387 0.14441373 -3.5751358 4.5856164 -0.57723946 -2156.4387 0 1056000 -2156.4387 -2156.4387 -4.7791382 -4.2787053 0.20179484 -10.260504 -2156.4387 0 1056100 -2156.4387 -2156.4387 -0.010298924 -0.060588306 -0.0024341631 0.032125698 -2156.4387 0 1056200 -2156.4387 -2156.4387 0.025294331 -0.14833266 0.30759263 -0.083376972 -2156.4387 0 1056227 -2156.4387 -2156.4387 0.036025886 0.035950235 -0.015379124 0.087506547 -2156.4387 0 Loop time of 1.26451 on 1 procs for 664 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 = -2156.41168698 -2156.43872142 -2156.43872142 Force two-norm initial, final = 9.8803 0.000368172 Force max component initial, final = 9.69969 0.000329433 Final line search alpha, max atom move = 1 0.000329433 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81272 | 0.81272 | 0.81272 | 0.0 | 64.27 Neigh | 0.29261 | 0.29261 | 0.29261 | 0.0 | 23.14 Comm | 0.051593 | 0.051593 | 0.051593 | 0.0 | 4.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.1068 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 310 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056227 -2156.0678 -2156.0678 529.31487 -169.67246 13.674894 1743.9422 -2156.0678 0 1056300 -2156.0806 -2156.0806 -33.059029 61.829916 -54.687419 -106.31959 -2156.0806 0 1056400 -2156.0808 -2156.0808 2.6011538 11.932341 -2.2347042 -1.8941758 -2156.0808 0 1056500 -2156.0808 -2156.0808 0.086358142 1.4755844 -0.75779081 -0.45871916 -2156.0808 0 1056600 -2156.0808 -2156.0808 -0.21238353 -0.27312472 -0.11995932 -0.24406657 -2156.0808 0 1056700 -2156.0808 -2156.0808 -0.0072974283 -0.019058053 0.026130844 -0.028965076 -2156.0808 0 1056800 -2156.0808 -2156.0808 0.010584561 -0.0053355717 0.0096451091 0.027444144 -2156.0808 0 1056900 -2156.0808 -2156.0808 0.0027267121 0.0035267547 -0.011898648 0.01655203 -2156.0808 0 1056981 -2156.0808 -2156.0808 -0.0015271206 -0.0019191436 0.00038455822 -0.0030467764 -2156.0808 0 Loop time of 1.41667 on 1 procs for 754 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 = -2156.06779207 -2156.08081776 -2156.08081776 Force two-norm initial, final = 6.70251 1.41965e-05 Force max component initial, final = 6.56691 1.14729e-05 Final line search alpha, max atom move = 1 1.14729e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94691 | 0.94691 | 0.94691 | 0.0 | 66.84 Neigh | 0.30266 | 0.30266 | 0.30266 | 0.0 | 21.36 Comm | 0.05496 | 0.05496 | 0.05496 | 0.0 | 3.88 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1112 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 282 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056981 -2155.8711 -2155.8711 298.51143 -108.6336 4.1453576 1000.0225 -2155.8711 0 1057000 -2155.8747 -2155.8747 41.177113 10.907929 72.305987 40.317422 -2155.8747 0 1057100 -2155.8754 -2155.8754 26.99542 40.122283 -5.5817692 46.445746 -2155.8754 0 1057200 -2155.8754 -2155.8754 1.6452453 2.0577211 0.16925744 2.7087574 -2155.8754 0 1057300 -2155.8754 -2155.8754 0.17660362 0.16980731 -0.18352766 0.54353121 -2155.8754 0 1057400 -2155.8754 -2155.8754 0.10966504 0.046881082 0.3682446 -0.086130565 -2155.8754 0 1057500 -2155.8754 -2155.8754 0.12958361 0.12337187 0.3593814 -0.094002439 -2155.8754 0 1057600 -2155.8754 -2155.8754 0.085020923 0.043945885 0.17007639 0.041040497 -2155.8754 0 1057674 -2155.8754 -2155.8754 0.20162868 0.18723304 0.27217402 0.14547899 -2155.8754 0 Loop time of 1.54999 on 1 procs for 693 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 = -2155.87109857 -2155.87541843 -2155.87541843 Force two-norm initial, final = 3.84756 0.00186552 Force max component initial, final = 3.76627 0.00102515 Final line search alpha, max atom move = 1 0.00102515 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 68.81 Neigh | 0.28865 | 0.28865 | 0.28865 | 0.0 | 18.62 Comm | 0.065365 | 0.065365 | 0.065365 | 0.0 | 4.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.1285 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 264 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057674 -2155.8167 -2155.8167 106.32582 15.170353 4.6467045 299.16041 -2155.8167 0 1057700 -2155.8171 -2155.8171 -7.7106419 -3.5277505 -2.2856591 -17.318516 -2155.8171 0 1057800 -2155.8171 -2155.8171 1.3548293 -0.0017003095 2.3062267 1.7599615 -2155.8171 0 1057900 -2155.8171 -2155.8171 -0.15400842 0.1592544 -0.41973109 -0.20154856 -2155.8171 0 1058000 -2155.8171 -2155.8171 -0.063049511 -0.17741657 -0.28143952 0.26970756 -2155.8171 0 1058100 -2155.8171 -2155.8171 -0.017303837 -0.067974853 -0.12335249 0.13941584 -2155.8171 0 1058178 -2155.8171 -2155.8171 -0.018546293 0.034143515 -0.030024351 -0.059758043 -2155.8171 0 Loop time of 1.07978 on 1 procs for 504 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 = -2155.81674101 -2155.81710604 -2155.81710604 Force two-norm initial, final = 1.14429 0.000393275 Force max component initial, final = 1.1268 0.000225083 Final line search alpha, max atom move = 1 0.000225083 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83583 | 0.83583 | 0.83583 | 0.0 | 77.41 Neigh | 0.13925 | 0.13925 | 0.13925 | 0.0 | 12.90 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 3.11 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.05 Other | | 0.07044 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058178 -2155.9045 -2155.9045 -159.08845 17.572968 -46.206493 -448.63182 -2155.9045 0 1058200 -2155.9052 -2155.9052 3.2665115 -63.862321 27.866375 45.79548 -2155.9052 0 1058300 -2155.9053 -2155.9053 -2.4057641 1.8718398 -6.5231651 -2.5659669 -2155.9053 0 1058400 -2155.9053 -2155.9053 -1.4502375 -3.4514234 1.03966 -1.938949 -2155.9053 0 1058500 -2155.9053 -2155.9053 -0.229111 -0.42532297 -0.344101 0.082090969 -2155.9053 0 1058540 -2155.9053 -2155.9053 -0.030753892 0.057222033 -0.099368825 -0.050114882 -2155.9053 0 Loop time of 1.05503 on 1 procs for 362 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 = -2155.90450584 -2155.90534872 -2155.90534872 Force two-norm initial, final = 1.72388 0.00064295 Force max component initial, final = 1.68985 0.000374274 Final line search alpha, max atom move = 1 0.000374274 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57556 | 0.57556 | 0.57556 | 0.0 | 54.55 Neigh | 0.31766 | 0.31766 | 0.31766 | 0.0 | 30.11 Comm | 0.048466 | 0.048466 | 0.048466 | 0.0 | 4.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.04 Other | | 0.1128 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 260 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058540 -2156.1355 -2156.1355 -340.60171 109.21015 -19.184959 -1111.8303 -2156.1355 0 1058600 -2156.1408 -2156.1408 64.62023 62.280846 45.139133 86.440712 -2156.1408 0 1058700 -2156.1411 -2156.1411 -18.09246 -16.334703 -38.042848 0.10017238 -2156.1411 0 1058800 -2156.1411 -2156.1411 -0.13423737 -0.38811642 -0.41908116 0.40448546 -2156.1411 0 1058900 -2156.1411 -2156.1411 -0.22837566 -0.31607915 -0.46766663 0.0986188 -2156.1411 0 1059000 -2156.1411 -2156.1411 -0.099813245 -0.60785364 -0.56635992 0.87477383 -2156.1411 0 1059100 -2156.1411 -2156.1411 0.13255405 0.42094981 -0.30590188 0.28261421 -2156.1411 0 1059120 -2156.1411 -2156.1411 -0.049402875 -0.14756053 -0.23248162 0.23183352 -2156.1411 0 Loop time of 1.10458 on 1 procs for 580 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 = -2156.13553258 -2156.14112366 -2156.14112366 Force two-norm initial, final = 4.27321 0.00149867 Force max component initial, final = 4.18769 0.000875552 Final line search alpha, max atom move = 1 0.000875552 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6852 | 0.6852 | 0.6852 | 0.0 | 62.03 Neigh | 0.28306 | 0.28306 | 0.28306 | 0.0 | 25.63 Comm | 0.047127 | 0.047127 | 0.047127 | 0.0 | 4.27 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.08845 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059120 -2156.5157 -2156.5157 -558.47918 136.74915 -18.323625 -1793.8631 -2156.5157 0 1059200 -2156.5301 -2156.5301 -18.724503 -29.286724 13.936077 -40.822862 -2156.5301 0 1059300 -2156.5304 -2156.5304 -14.725174 -31.773273 -20.614837 8.2125885 -2156.5304 0 1059400 -2156.5305 -2156.5305 -3.2969236 -7.834711 0.50579747 -2.5618572 -2156.5305 0 1059500 -2156.5305 -2156.5305 -0.47370655 -0.4668983 -0.28739519 -0.66682616 -2156.5305 0 1059600 -2156.5305 -2156.5305 -0.29413372 -0.69269637 -0.046494903 -0.14320989 -2156.5305 0 1059626 -2156.5305 -2156.5305 0.28423561 0.062571433 0.62820691 0.16192848 -2156.5305 0 Loop time of 1.13598 on 1 procs for 506 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 = -2156.51569459 -2156.53049111 -2156.53049111 Force two-norm initial, final = 6.8805 0.00247551 Force max component initial, final = 6.7558 0.00236548 Final line search alpha, max atom move = 1 0.00236548 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63088 | 0.63088 | 0.63088 | 0.0 | 55.54 Neigh | 0.37435 | 0.37435 | 0.37435 | 0.0 | 32.95 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 4.48 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.04 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.07886 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 374 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059626 -2157.0491 -2157.0491 -765.56281 194.11537 -4.1142714 -2486.6895 -2157.0491 0 1059700 -2157.0767 -2157.0767 -47.170769 -28.912681 -72.165765 -40.433861 -2157.0767 0 1059800 -2157.0776 -2157.0776 5.8352567 22.113286 14.420868 -19.028384 -2157.0776 0 1059900 -2157.0777 -2157.0777 0.89854975 1.7987501 0.33927711 0.55762205 -2157.0777 0 1060000 -2157.0777 -2157.0777 -0.23227871 -0.32393568 -1.3788928 1.0059923 -2157.0777 0 1060100 -2157.0777 -2157.0777 2.1952638 -2.0297716 5.3157649 3.2997982 -2157.0777 0 1060200 -2157.0777 -2157.0777 -0.020937902 -0.028217249 -0.086532494 0.051936036 -2157.0777 0 1060300 -2157.0777 -2157.0777 -0.031616614 -0.40293791 0.15780713 0.15028094 -2157.0777 0 1060400 -2157.0777 -2157.0777 -0.017010315 -0.013475398 -0.020141962 -0.017413584 -2157.0777 0 1060434 -2157.0777 -2157.0777 -0.00021094408 -0.00065453759 -0.00089116541 0.00091287076 -2157.0777 0 Loop time of 1.64373 on 1 procs for 808 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 = -2157.04906484 -2157.07765983 -2157.07765983 Force two-norm initial, final = 9.5353 2.69799e-05 Force max component initial, final = 9.36331 5.70123e-06 Final line search alpha, max atom move = 1 5.70123e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 61.11 Neigh | 0.43919 | 0.43919 | 0.43919 | 0.0 | 26.72 Comm | 0.074698 | 0.074698 | 0.074698 | 0.0 | 4.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1243 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 376 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060434 -2157.7434 -2157.7434 -979.31697 222.9481 -6.0261493 -3154.8729 -2157.7434 0 1060500 -2157.7878 -2157.7878 36.164702 54.723708 -178.28045 232.05084 -2157.7878 0 1060600 -2157.7902 -2157.7902 -80.821957 -155.44014 -13.71516 -73.310571 -2157.7902 0 1060700 -2157.7904 -2157.7904 -3.5058301 -3.8577885 -12.783692 6.1239902 -2157.7904 0 1060800 -2157.7904 -2157.7904 -5.2819452 -3.3450366 -4.2595418 -8.2412573 -2157.7904 0 1060900 -2157.7904 -2157.7904 -1.6633 -2.4973224 -2.3904498 -0.10212768 -2157.7904 0 1061000 -2157.7904 -2157.7904 0.13659753 -0.16752756 0.75421658 -0.17689642 -2157.7904 0 1061100 -2157.7904 -2157.7904 0.030982263 -0.059582742 0.14566268 0.0068668523 -2157.7904 0 1061200 -2157.7904 -2157.7904 0.00094508314 0.015140177 0.010837094 -0.023142022 -2157.7904 0 1061298 -2157.7904 -2157.7904 0.0026925517 0.014842284 0.011377972 -0.0181426 -2157.7904 0 Loop time of 1.69576 on 1 procs for 864 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 = -2157.74342385 -2157.79043548 -2157.79043548 Force two-norm initial, final = 12.0902 0.000134279 Force max component initial, final = 11.8762 6.8296e-05 Final line search alpha, max atom move = 1 6.8296e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 62.25 Neigh | 0.43229 | 0.43229 | 0.43229 | 0.0 | 25.49 Comm | 0.077682 | 0.077682 | 0.077682 | 0.0 | 4.58 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.05 Other | | 0.1292 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 434 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061298 -2158.6088 -2158.6088 -1181.3217 255.55183 2.9878692 -3802.5047 -2158.6088 0 1061300 -2158.6123 -2158.6123 -344.96388 -433.75911 -444.69468 -156.43785 -2158.6123 0 1061400 -2158.6779 -2158.6779 66.260557 -14.189497 139.29359 73.677575 -2158.6779 0 1061500 -2158.6788 -2158.6788 -1.9806371 -14.89939 1.8449302 7.1125485 -2158.6788 0 1061600 -2158.6789 -2158.6789 -2.144752 13.750156 -10.498554 -9.6858575 -2158.6789 0 1061700 -2158.6789 -2158.6789 1.8641536 1.3532682 3.3680822 0.87111055 -2158.6789 0 1061800 -2158.6789 -2158.6789 0.77904957 -1.7556397 1.093223 2.9995654 -2158.6789 0 1061900 -2158.6789 -2158.6789 -0.049176051 -0.093210385 -0.101997 0.047679228 -2158.6789 0 1062000 -2158.6789 -2158.6789 -0.006883286 -0.0024309462 -0.01184292 -0.0063759916 -2158.6789 0 1062100 -2158.6789 -2158.6789 0.0069202996 0.018214346 0.010177291 -0.0076307382 -2158.6789 0 1062191 -2158.6789 -2158.6789 0.00030144371 0.00015659731 0.00048448744 0.00026324639 -2158.6789 0 Loop time of 2.44518 on 1 procs for 893 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 = -2158.60884833 -2158.67893525 -2158.67893525 Force two-norm initial, final = 14.5686 2.28491e-06 Force max component initial, final = 14.3096 1.82258e-06 Final line search alpha, max atom move = 1 1.82258e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 60.96 Neigh | 0.63258 | 0.63258 | 0.63258 | 0.0 | 25.87 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 4.50 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.2107 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 506 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062191 -2159.6555 -2159.6555 -1412.9721 227.71711 -11.605095 -4455.0284 -2159.6555 0 1062200 -2159.7221 -2159.7221 -877.45471 -385.32266 168.40647 -2415.4479 -2159.7221 0 1062300 -2159.752 -2159.752 72.670077 -95.057256 -125.27128 438.33876 -2159.752 0 1062400 -2159.7537 -2159.7537 0.95180562 -17.854893 14.323173 6.3871367 -2159.7537 0 1062500 -2159.7537 -2159.7537 3.624799 6.7975916 -0.72920784 4.8060133 -2159.7537 0 1062600 -2159.7537 -2159.7537 -0.12471721 0.23599958 -0.9671193 0.35696809 -2159.7537 0 1062700 -2159.7537 -2159.7537 -0.27074583 -0.19177938 -0.2838377 -0.33662043 -2159.7537 0 1062800 -2159.7537 -2159.7537 -0.0017241551 -0.0029859383 -0.0057508537 0.0035643268 -2159.7537 0 1062900 -2159.7537 -2159.7537 -2.3640697e-05 -0.0019553356 0.002412256 -0.00052784249 -2159.7537 0 1063000 -2159.7537 -2159.7537 -3.8229426e-06 -6.0028177e-06 -7.3160057e-06 1.8499955e-06 -2159.7537 0 1063012 -2159.7537 -2159.7537 9.0513804e-09 -2.0788456e-08 1.2374513e-07 -7.5802531e-08 -2159.7537 0 Loop time of 2.56371 on 1 procs for 821 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 = -2159.65551428 -2159.75373055 -2159.75373055 Force two-norm initial, final = 17.0507 1.29349e-09 Force max component initial, final = 16.7586 4.65304e-10 Final line search alpha, max atom move = 1 4.65304e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6346 | 1.6346 | 1.6346 | 0.0 | 63.76 Neigh | 0.61376 | 0.61376 | 0.61376 | 0.0 | 23.94 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 4.09 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.04 Other | | 0.2093 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 409 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063012 -2160.8916 -2160.8916 -1633.3672 169.32795 7.9431121 -5077.3728 -2160.8916 0 1063100 -2161.0193 -2161.0193 -279.73956 -795.94228 -138.80455 95.528147 -2161.0193 0 1063200 -2161.0219 -2161.0219 11.421315 28.741165 8.2843684 -2.7615897 -2161.0219 0 1063300 -2161.0221 -2161.0221 -1.0734291 -1.4622682 0.41079759 -2.1688169 -2161.0221 0 1063400 -2161.0221 -2161.0221 -1.0138676 -0.51097651 -1.9893453 -0.54128104 -2161.0221 0 1063500 -2161.0221 -2161.0221 -0.22196346 0.96059866 -0.2524582 -1.3740308 -2161.0221 0 1063600 -2161.0221 -2161.0221 0.21843008 0.49101802 0.35496765 -0.19069542 -2161.0221 0 1063700 -2161.0221 -2161.0221 -0.061412419 0.016610453 -0.15064623 -0.050201484 -2161.0221 0 1063800 -2161.0221 -2161.0221 8.5938263e-05 -0.00046110158 0.00051287764 0.00020603872 -2161.0221 0 1063900 -2161.0221 -2161.0221 3.2537753e-06 3.1842514e-06 4.0616818e-06 2.5153927e-06 -2161.0221 0 1063972 -2161.0221 -2161.0221 -7.296366e-08 -9.8614815e-08 -9.1666804e-08 -2.8609362e-08 -2161.0221 0 Loop time of 1.90479 on 1 procs for 960 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.89157304 -2161.02206998 -2161.02206998 Force two-norm initial, final = 19.416 5.80975e-10 Force max component initial, final = 19.0908 3.7057e-10 Final line search alpha, max atom move = 1 3.7057e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 62.23 Neigh | 0.42947 | 0.42947 | 0.42947 | 0.0 | 22.55 Comm | 0.1106 | 0.1106 | 0.1106 | 0.0 | 5.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.1782 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 414 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063972 -2162.3208 -2162.3208 -1859.2484 74.88868 36.657116 -5689.2909 -2162.3208 0 1064000 -2162.4716 -2162.4716 -1078.2488 -1118.6266 -1106.8689 -1009.2509 -2162.4716 0 1064100 -2162.486 -2162.486 97.638221 232.60187 62.759058 -2.4462668 -2162.486 0 1064200 -2162.4866 -2162.4866 -1.0613347 -3.180902 1.3476842 -1.3507863 -2162.4866 0 1064300 -2162.4867 -2162.4867 -12.128945 -27.062702 4.103022 -13.427155 -2162.4867 0 1064400 -2162.4867 -2162.4867 2.2095138 1.9693766 2.2353489 2.423816 -2162.4867 0 1064500 -2162.4867 -2162.4867 -0.50095032 -1.6509592 3.2924209 -3.1443127 -2162.4867 0 1064600 -2162.4867 -2162.4867 0.053969087 -0.028108404 -0.17209483 0.36211049 -2162.4867 0 1064700 -2162.4867 -2162.4867 0.002011843 -0.058075857 0.033225132 0.030886254 -2162.4867 0 1064800 -2162.4867 -2162.4867 -0.017155814 -0.01995847 -0.014157614 -0.017351359 -2162.4867 0 1064900 -2162.4867 -2162.4867 0.0040831853 0.0044515148 0.0042994814 0.0034985597 -2162.4867 0 1065000 -2162.4867 -2162.4867 -0.00022507814 -0.0033682949 0.00083803415 0.0018550263 -2162.4867 0 1065100 -2162.4867 -2162.4867 -6.1698627e-07 -1.5230634e-06 -1.4957166e-06 1.1678212e-06 -2162.4867 0 1065133 -2162.4867 -2162.4867 -2.7688915e-05 -2.5346495e-05 -3.0742943e-05 -2.6977308e-05 -2162.4867 0 Loop time of 2.09838 on 1 procs for 1161 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 = -2162.32083435 -2162.48672706 -2162.48672706 Force two-norm initial, final = 21.7389 1.81073e-07 Force max component initial, final = 21.3804 1.15472e-07 Final line search alpha, max atom move = 1 1.15472e-07 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 67.90 Neigh | 0.42196 | 0.42196 | 0.42196 | 0.0 | 20.11 Comm | 0.083615 | 0.083615 | 0.083615 | 0.0 | 3.98 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.09 Other | | 0.1658 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 441 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065133 -2163.9357 -2163.9357 -2043.9814 -80.406381 69.822574 -6121.3605 -2163.9357 0 1065200 -2164.1284 -2164.1284 -194.77313 -369.83312 -526.37609 311.88983 -2164.1284 0 1065300 -2164.1344 -2164.1344 -9.2954474 -12.633476 13.630281 -28.883147 -2164.1344 0 1065400 -2164.1345 -2164.1345 -9.9597563 -2.4072404 -7.66229 -19.809738 -2164.1345 0 1065500 -2164.1346 -2164.1346 0.1311633 -0.94559316 0.95893582 0.38014726 -2164.1346 0 1065600 -2164.1346 -2164.1346 -2.5255349 -1.6741711 -4.076071 -1.8263627 -2164.1346 0 1065700 -2164.1346 -2164.1346 -0.62882312 -1.1562664 0.041591803 -0.77179474 -2164.1346 0 1065742 -2164.1346 -2164.1346 0.11356155 0.11360657 0.14596909 0.081108976 -2164.1346 0 Loop time of 1.4515 on 1 procs for 609 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 = -2163.93572667 -2164.13456348 -2164.13456348 Force two-norm initial, final = 23.3938 0.00099261 Force max component initial, final = 22.9907 0.000547926 Final line search alpha, max atom move = 1 0.000547926 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77045 | 0.77045 | 0.77045 | 0.0 | 53.08 Neigh | 0.46233 | 0.46233 | 0.46233 | 0.0 | 31.85 Comm | 0.093459 | 0.093459 | 0.093459 | 0.0 | 6.44 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.1245 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 405 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065742 -2165.7023 -2165.7023 -2160.2395 -251.13949 170.32123 -6399.9003 -2165.7023 0 1065800 -2165.9176 -2165.9176 -91.236872 560.50689 -325.6309 -508.58661 -2165.9176 0 1065900 -2165.9252 -2165.9252 13.70312 20.633269 10.125649 10.350443 -2165.9252 0 1066000 -2165.9255 -2165.9255 6.375362 9.5354682 5.1574879 4.4331298 -2165.9255 0 1066100 -2165.9255 -2165.9255 -0.35548034 -0.48384587 -0.47788084 -0.1047143 -2165.9255 0 1066200 -2165.9255 -2165.9255 -4.3406665 -1.0608095 -14.48544 2.5242495 -2165.9255 0 1066300 -2165.9255 -2165.9255 -1.5894814 -4.0153368 0.064367943 -0.81747532 -2165.9255 0 1066400 -2165.9255 -2165.9255 0.08093645 0.18720369 -0.025172619 0.080778281 -2165.9255 0 1066500 -2165.9255 -2165.9255 -0.010436665 -0.031915381 -0.02118454 0.021789926 -2165.9255 0 1066538 -2165.9255 -2165.9255 9.0615197e-05 -0.00021436073 -0.00054643809 0.0010326444 -2165.9255 0 Loop time of 1.61476 on 1 procs for 796 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 = -2165.70231857 -2165.92549417 -2165.92549417 Force two-norm initial, final = 24.4814 4.58898e-06 Force max component initial, final = 24.0219 3.87627e-06 Final line search alpha, max atom move = 1 3.87627e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94508 | 0.94508 | 0.94508 | 0.0 | 58.53 Neigh | 0.47552 | 0.47552 | 0.47552 | 0.0 | 29.45 Comm | 0.071054 | 0.071054 | 0.071054 | 0.0 | 4.40 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.08 Other | | 0.1216 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 466 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066538 -2167.5467 -2167.5467 -2203.8427 -514.2242 304.85625 -6402.16 -2167.5467 0 1066600 -2167.7662 -2167.7662 -63.061733 -57.110787 -76.611836 -55.462577 -2167.7662 0 1066700 -2167.7756 -2167.7756 -31.251175 0.75647844 -88.9493 -5.5607027 -2167.7756 0 1066800 -2167.7758 -2167.7758 -13.625668 -8.9617655 -13.050156 -18.865082 -2167.7758 0 1066900 -2167.7758 -2167.7758 -2.3895931 -1.2974788 -1.0854493 -4.7858514 -2167.7758 0 1067000 -2167.7758 -2167.7758 1.2786235 -0.90711665 1.1411593 3.6018279 -2167.7758 0 1067100 -2167.7758 -2167.7758 0.34125618 0.43513751 0.32552655 0.26310447 -2167.7758 0 1067200 -2167.7758 -2167.7758 -0.049917109 -0.073163524 -0.012428075 -0.064159728 -2167.7758 0 1067300 -2167.7758 -2167.7758 0.0086806771 -0.010809119 0.033097207 0.0037539431 -2167.7758 0 1067400 -2167.7758 -2167.7758 0.0028388322 0.0059983832 -0.0017410982 0.0042592116 -2167.7758 0 1067429 -2167.7758 -2167.7758 -0.00017474243 1.8806394e-06 -0.00027410329 -0.00025200465 -2167.7758 0 Loop time of 2.07292 on 1 procs for 891 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 = -2167.54668914 -2167.77584068 -2167.77584068 Force two-norm initial, final = 24.5662 1.47607e-06 Force max component initial, final = 24.015 1.02755e-06 Final line search alpha, max atom move = 1 1.02755e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 62.24 Neigh | 0.52438 | 0.52438 | 0.52438 | 0.0 | 25.30 Comm | 0.093709 | 0.093709 | 0.093709 | 0.0 | 4.52 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.1634 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 506 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067429 -2169.3415 -2169.3415 -2101.1723 -833.75054 508.58758 -5978.3541 -2169.3415 0 1067500 -2169.5344 -2169.5344 179.14784 310.99237 339.87268 -113.42154 -2169.5344 0 1067600 -2169.5432 -2169.5432 -2.1354227 36.712344 76.87824 -119.99685 -2169.5432 0 1067700 -2169.5437 -2169.5437 -6.2914152 -14.330022 -5.142196 0.59797235 -2169.5437 0 1067800 -2169.5437 -2169.5437 0.15495622 -1.2997195 1.4319229 0.33266525 -2169.5437 0 1067900 -2169.5437 -2169.5437 -0.26400241 -0.21232046 -0.31403403 -0.26565274 -2169.5437 0 1068000 -2169.5437 -2169.5437 -0.026787759 -0.14389291 0.0021600137 0.061369619 -2169.5437 0 1068100 -2169.5437 -2169.5437 -0.16293249 -0.47361148 0.068301615 -0.083487601 -2169.5437 0 1068120 -2169.5437 -2169.5437 0.29686695 0.36513393 0.24465579 0.28081115 -2169.5437 0 Loop time of 2.13018 on 1 procs for 691 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 = -2169.34151837 -2169.54374339 -2169.54374339 Force two-norm initial, final = 23.1369 0.00197233 Force max component initial, final = 22.4111 0.0013679 Final line search alpha, max atom move = 1 0.0013679 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 54.29 Neigh | 0.71683 | 0.71683 | 0.71683 | 0.0 | 33.65 Comm | 0.090404 | 0.090404 | 0.090404 | 0.0 | 4.24 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.1655 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48274 ave 48274 max 48274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48274 Ave neighs/atom = 416.155 Neighbor list builds = 490 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068120 -2170.8901 -2170.8901 -1819.6076 -1189.3143 774.59694 -5044.1055 -2170.8901 0 1068200 -2171.0282 -2171.0282 -51.586038 -80.384095 39.671471 -114.04549 -2171.0282 0 1068300 -2171.0318 -2171.0318 -62.731297 -1.2405717 -26.393129 -160.56019 -2171.0318 0 1068400 -2171.032 -2171.032 -41.689029 -34.182594 -49.825507 -41.058985 -2171.032 0 1068500 -2171.032 -2171.032 -2.6500423 1.4149957 -13.95909 4.5939677 -2171.032 0 1068600 -2171.032 -2171.032 -0.19285342 -0.67439754 0.025867227 0.069970055 -2171.032 0 1068700 -2171.032 -2171.032 -0.17439381 -0.56311988 -0.03049361 0.070432055 -2171.032 0 1068800 -2171.032 -2171.032 -0.16663285 -0.17846228 -0.095314679 -0.2261216 -2171.032 0 1068900 -2171.032 -2171.032 0.065296444 0.047972411 0.063336173 0.084580748 -2171.032 0 1069000 -2171.032 -2171.032 0.053639839 0.017905964 0.071621431 0.071392121 -2171.032 0 1069100 -2171.032 -2171.032 0.097420551 0.14984111 0.042048336 0.1003722 -2171.032 0 1069200 -2171.032 -2171.032 0.031550224 0.11659854 0.030641688 -0.052589555 -2171.032 0 1069300 -2171.032 -2171.032 0.0036414798 0.001381984 -0.029352319 0.038894774 -2171.032 0 1069387 -2171.032 -2171.032 -0.0007371111 -0.0011873131 -0.00039152301 -0.00063249717 -2171.032 0 Loop time of 3.31694 on 1 procs for 1267 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 = -2170.8901211 -2171.03201693 -2171.03201693 Force two-norm initial, final = 19.9887 5.34725e-06 Force max component initial, final = 18.8982 4.4464e-06 Final line search alpha, max atom move = 1 4.4464e-06 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3706 | 2.3706 | 2.3706 | 0.0 | 71.47 Neigh | 0.51006 | 0.51006 | 0.51006 | 0.0 | 15.38 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 3.61 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.05 Other | | 0.3148 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 434 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069387 -2171.9743 -2171.9743 -1295.4666 -1571.5369 1120.9878 -3435.8508 -2171.9743 0 1069400 -2172.027 -2172.027 -553.49123 378.70055 -1534.3637 -504.81052 -2172.027 0 1069500 -2172.0382 -2172.0382 -146.14 -154.54892 -242.14547 -41.72561 -2172.0382 0 1069600 -2172.0397 -2172.0397 1.3721855 -6.4456652 3.2415205 7.3207013 -2172.0397 0 1069700 -2172.0397 -2172.0397 1.9745104 0.19186833 2.933193 2.79847 -2172.0397 0 1069800 -2172.0397 -2172.0397 0.28573538 -2.2853188 0.70279552 2.4397294 -2172.0397 0 1069900 -2172.0397 -2172.0397 0.035127176 0.092883105 0.055093832 -0.042595411 -2172.0397 0 1070000 -2172.0397 -2172.0397 -0.075725304 -0.07660857 -0.088192869 -0.062374472 -2172.0397 0 1070062 -2172.0397 -2172.0397 -0.0028910919 0.011005341 0.0041855966 -0.023864213 -2172.0397 0 Loop time of 1.77773 on 1 procs for 675 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 = -2171.97425617 -2172.03973841 -2172.03973841 Force two-norm initial, final = 14.9849 0.000247194 Force max component initial, final = 12.8669 8.93766e-05 Final line search alpha, max atom move = 1 8.93766e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98727 | 0.98727 | 0.98727 | 0.0 | 55.54 Neigh | 0.54225 | 0.54225 | 0.54225 | 0.0 | 30.50 Comm | 0.093276 | 0.093276 | 0.093276 | 0.0 | 5.25 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.04 Other | | 0.154 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 396 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070062 -2172.4414 -2172.4414 -525.62078 -1626.9444 1462.5677 -1412.4856 -2172.4414 0 1070100 -2172.4527 -2172.4527 -23.01782 70.82285 -158.4671 18.59079 -2172.4527 0 1070200 -2172.4536 -2172.4536 50.878934 109.58655 16.947096 26.103153 -2172.4536 0 1070300 -2172.4537 -2172.4537 -4.4571116 -6.6927634 -2.8894074 -3.7891639 -2172.4537 0 1070400 -2172.4537 -2172.4537 -0.2497965 1.7040458 -1.0680806 -1.3853547 -2172.4537 0 1070500 -2172.4537 -2172.4537 -0.034316386 0.08990248 0.095437154 -0.28828879 -2172.4537 0 1070600 -2172.4537 -2172.4537 0.24046539 0.36684367 0.37711737 -0.02256488 -2172.4537 0 1070655 -2172.4537 -2172.4537 -0.12980823 -0.20642491 -0.073420084 -0.10957969 -2172.4537 0 Loop time of 1.46314 on 1 procs for 593 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 = -2172.44142681 -2172.4536877 -2172.4536877 Force two-norm initial, final = 9.80979 0.00100633 Force max component initial, final = 6.0909 0.000772897 Final line search alpha, max atom move = 1 0.000772897 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93554 | 0.93554 | 0.93554 | 0.0 | 63.94 Neigh | 0.33851 | 0.33851 | 0.33851 | 0.0 | 23.14 Comm | 0.053502 | 0.053502 | 0.053502 | 0.0 | 3.66 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1347 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 332 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070655 -2172.315 -2172.315 181.75284 -1620.3839 1683.0463 482.59612 -2172.315 0 1070700 -2172.3178 -2172.3178 -22.209798 55.144358 -104.15738 -17.616377 -2172.3178 0 1070800 -2172.3179 -2172.3179 3.7083202 11.456885 -2.0232176 1.691293 -2172.3179 0 1070900 -2172.3179 -2172.3179 1.5401505 1.8582067 2.2730135 0.48923127 -2172.3179 0 1071000 -2172.3179 -2172.3179 -0.47593548 -0.074021538 -0.837378 -0.51640691 -2172.3179 0 1071100 -2172.3179 -2172.3179 0.064126403 0.02796612 0.091136193 0.073276898 -2172.3179 0 1071200 -2172.3179 -2172.3179 0.045631282 0.079657396 0.011841792 0.04539466 -2172.3179 0 1071300 -2172.3179 -2172.3179 0.016288495 0.043753816 0.0017839221 0.0033277471 -2172.3179 0 1071400 -2172.3179 -2172.3179 0.079488619 0.049816234 0.049650848 0.13899878 -2172.3179 0 1071500 -2172.3179 -2172.3179 -0.00022263434 0.0011604128 -0.00041652627 -0.0014117895 -2172.3179 0 1071600 -2172.3179 -2172.3179 9.65325e-05 4.0443646e-05 0.00013455838 0.00011459547 -2172.3179 0 1071700 -2172.3179 -2172.3179 -2.02614e-06 5.6350107e-06 -1.256893e-05 8.5549923e-07 -2172.3179 0 1071800 -2172.3179 -2172.3179 -1.7405977e-07 -3.5288178e-07 -5.2467765e-07 3.5538012e-07 -2172.3179 0 1071839 -2172.3179 -2172.3179 4.2714765e-07 1.3069533e-06 -8.8902137e-07 8.6351099e-07 -2172.3179 0 Loop time of 2.46222 on 1 procs for 1184 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 = -2172.31498952 -2172.31786705 -2172.31786705 Force two-norm initial, final = 8.938 6.74668e-09 Force max component initial, final = 6.3002 4.89391e-09 Final line search alpha, max atom move = 1 4.89391e-09 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9511 | 1.9511 | 1.9511 | 0.0 | 79.24 Neigh | 0.16521 | 0.16521 | 0.16521 | 0.0 | 6.71 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 5.14 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.05 Other | | 0.2178 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48497 ave 48497 max 48497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48497 Ave neighs/atom = 418.078 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071839 -2171.7787 -2171.7787 714.23769 -1465.4945 1735.1332 1873.0744 -2171.7787 0 1071900 -2171.797 -2171.797 -7.3772843 -290.77456 334.08866 -65.44596 -2171.797 0 1072000 -2171.7976 -2171.7976 -0.74343616 -2.2505244 -2.0915131 2.111729 -2171.7976 0 1072100 -2171.7976 -2171.7976 5.00469 0.54435474 8.787596 5.6821194 -2171.7976 0 1072200 -2171.7976 -2171.7976 -0.48716692 -0.78810847 -0.096352938 -0.57703935 -2171.7976 0 1072300 -2171.7976 -2171.7976 0.54921413 1.2120752 0.52134654 -0.085779398 -2171.7976 0 1072400 -2171.7976 -2171.7976 0.074603281 0.1458266 0.014405542 0.063577695 -2171.7976 0 1072500 -2171.7976 -2171.7976 -0.011622794 -0.030619777 0.025848486 -0.030097092 -2171.7976 0 1072600 -2171.7976 -2171.7976 0.0034829945 0.0062951124 0.011920268 -0.0077663966 -2171.7976 0 1072700 -2171.7976 -2171.7976 0.006720036 0.010325476 0.011037674 -0.0012030419 -2171.7976 0 1072800 -2171.7976 -2171.7976 0.00082137873 -0.0001218242 -0.00040187866 0.0029878391 -2171.7976 0 1072900 -2171.7976 -2171.7976 0.01127416 0.012310289 0.013093999 0.0084181925 -2171.7976 0 1073000 -2171.7976 -2171.7976 0.00010148121 0.00019063679 -5.9763509e-05 0.00017357036 -2171.7976 0 1073058 -2171.7976 -2171.7976 5.2369242e-06 6.6335282e-06 3.2232303e-06 5.854014e-06 -2171.7976 0 Loop time of 2.05729 on 1 procs for 1219 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 = -2171.77867381 -2171.79760679 -2171.79760679 Force two-norm initial, final = 11.1155 3.55963e-08 Force max component initial, final = 7.01181 2.48426e-08 Final line search alpha, max atom move = 1 2.48426e-08 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4736 | 1.4736 | 1.4736 | 0.0 | 71.63 Neigh | 0.3059 | 0.3059 | 0.3059 | 0.0 | 14.87 Comm | 0.085708 | 0.085708 | 0.085708 | 0.0 | 4.17 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.02 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.06 Other | | 0.1905 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 276 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073058 -2171.0549 -2171.0549 1027.9582 -1194.6498 1637.9773 2640.5471 -2171.0549 0 1073100 -2171.0865 -2171.0865 -27.019797 -284.21251 183.07769 20.075427 -2171.0865 0 1073200 -2171.0887 -2171.0887 8.8795656 91.275816 -82.470715 17.833596 -2171.0887 0 1073300 -2171.0892 -2171.0892 16.738322 4.216554 23.379642 22.618771 -2171.0892 0 1073400 -2171.0892 -2171.0892 -1.9037149 5.3658744 -3.3500886 -7.7269306 -2171.0892 0 1073500 -2171.0892 -2171.0892 1.8636423 2.4925801 -1.1350366 4.2333835 -2171.0892 0 1073593 -2171.0892 -2171.0892 0.051102867 -0.25659699 0.1441849 0.26572069 -2171.0892 0 Loop time of 1.17847 on 1 procs for 535 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 = -2171.05487341 -2171.08921529 -2171.08921529 Force two-norm initial, final = 12.6244 0.00160741 Force max component initial, final = 9.88628 0.000994816 Final line search alpha, max atom move = 1 0.000994816 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63913 | 0.63913 | 0.63913 | 0.0 | 54.23 Neigh | 0.40504 | 0.40504 | 0.40504 | 0.0 | 34.37 Comm | 0.054074 | 0.054074 | 0.054074 | 0.0 | 4.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.05 Other | | 0.07948 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48381 ave 48381 max 48381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48381 Ave neighs/atom = 417.078 Neighbor list builds = 414 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073593 -2170.3148 -2170.3148 1109.094 -974.8581 1445.0512 2857.089 -2170.3148 0 1073600 -2170.3408 -2170.3408 79.510488 -16.298695 288.16668 -33.33652 -2170.3408 0 1073700 -2170.3517 -2170.3517 31.548735 12.384637 86.234569 -3.973 -2170.3517 0 1073800 -2170.3524 -2170.3524 -0.6444385 -3.4418305 3.6780679 -2.1695529 -2170.3524 0 1073900 -2170.3524 -2170.3524 -0.26263465 -0.17813104 -0.12537893 -0.48439399 -2170.3524 0 1074000 -2170.3524 -2170.3524 -0.065241839 0.48682652 0.12962762 -0.81217965 -2170.3524 0 1074100 -2170.3524 -2170.3524 -0.02002709 0.12704334 -0.081715969 -0.10540864 -2170.3524 0 1074199 -2170.3524 -2170.3524 -0.10077816 -0.067367558 -0.13802093 -0.096945987 -2170.3524 0 Loop time of 1.19123 on 1 procs for 606 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 = -2170.31481392 -2170.35243803 -2170.35243803 Force two-norm initial, final = 12.709 0.000852502 Force max component initial, final = 10.6993 0.000516937 Final line search alpha, max atom move = 1 0.000516937 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74984 | 0.74984 | 0.74984 | 0.0 | 62.95 Neigh | 0.29118 | 0.29118 | 0.29118 | 0.0 | 24.44 Comm | 0.049849 | 0.049849 | 0.049849 | 0.0 | 4.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.07 Other | | 0.09942 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 292 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074199 -2169.6604 -2169.6604 951.28205 -777.80741 1141.0557 2490.5979 -2169.6604 0 1074200 -2169.662 -2169.662 -607.41698 -973.23475 -413.14078 -435.87541 -2169.662 0 1074300 -2169.6896 -2169.6896 -65.342806 -204.8978 -70.317812 79.187195 -2169.6896 0 1074400 -2169.6901 -2169.6901 1.6643514 2.1894765 2.0146626 0.78891523 -2169.6901 0 1074500 -2169.6902 -2169.6902 0.91789792 9.4595139 0.8346105 -7.5404307 -2169.6902 0 1074600 -2169.6902 -2169.6902 -0.050516445 -0.23034019 0.28797201 -0.20918115 -2169.6902 0 1074700 -2169.6902 -2169.6902 -0.14542064 -0.13562902 -0.18737024 -0.11326267 -2169.6902 0 1074800 -2169.6902 -2169.6902 0.0024022013 -1.6144681e-05 0.0037565307 0.0034662179 -2169.6902 0 1074900 -2169.6902 -2169.6902 0.026122473 0.026511959 0.007107879 0.044747582 -2169.6902 0 1075000 -2169.6902 -2169.6902 -0.0013473118 -0.00089697663 -0.00029450153 -0.0028504572 -2169.6902 0 1075100 -2169.6902 -2169.6902 0.00010365954 1.2117096e-05 7.1771053e-05 0.00022709046 -2169.6902 0 1075200 -2169.6902 -2169.6902 -1.3355409e-07 -4.1139544e-07 -2.5657578e-07 2.6730895e-07 -2169.6902 0 1075300 -2169.6902 -2169.6902 4.260801e-09 1.2833009e-08 9.8986593e-09 -9.9492654e-09 -2169.6902 0 1075311 -2169.6902 -2169.6902 3.9924838e-09 -6.8902929e-09 4.3380903e-09 1.4529654e-08 -2169.6902 0 Loop time of 2.11183 on 1 procs for 1112 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 = -2169.66035479 -2169.69020757 -2169.69020757 Force two-norm initial, final = 10.8322 1.2012e-10 Force max component initial, final = 9.3291 5.4422e-11 Final line search alpha, max atom move = 1 5.4422e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 70.95 Neigh | 0.36412 | 0.36412 | 0.36412 | 0.0 | 17.24 Comm | 0.078895 | 0.078895 | 0.078895 | 0.0 | 3.74 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.06 Other | | 0.1688 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 332 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075311 -2169.145 -2169.145 758.62833 -555.45969 846.6459 1984.6988 -2169.145 0 1075400 -2169.1633 -2169.1633 9.0468556 11.530482 10.439403 5.1706823 -2169.1633 0 1075500 -2169.1638 -2169.1638 -8.9990291 1.073323 -16.750572 -11.319838 -2169.1638 0 1075600 -2169.1638 -2169.1638 -3.4901373 -0.00020285892 -12.0401 1.5698908 -2169.1638 0 1075700 -2169.1638 -2169.1638 -2.5415538 -0.5086641 -5.0076464 -2.108351 -2169.1638 0 1075800 -2169.1638 -2169.1638 0.011944618 0.13743562 -0.23438067 0.13277891 -2169.1638 0 1075900 -2169.1638 -2169.1638 -0.043986422 -0.094120245 0.060213404 -0.098052426 -2169.1638 0 1075965 -2169.1638 -2169.1638 0.0042439551 -0.0092621796 0.019821819 0.0021722258 -2169.1638 0 Loop time of 1.42712 on 1 procs for 654 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 = -2169.14496832 -2169.16384221 -2169.16384221 Force two-norm initial, final = 8.47947 9.13527e-05 Force max component initial, final = 7.43569 7.42724e-05 Final line search alpha, max atom move = 1 7.42724e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83894 | 0.83894 | 0.83894 | 0.0 | 58.79 Neigh | 0.43847 | 0.43847 | 0.43847 | 0.0 | 30.72 Comm | 0.054249 | 0.054249 | 0.054249 | 0.0 | 3.80 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.09467 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 360 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075965 -2168.7994 -2168.7994 511.46834 -339.78542 537.07768 1337.1128 -2168.7994 0 1076000 -2168.807 -2168.807 -45.746595 -36.334429 -15.782584 -85.122773 -2168.807 0 1076100 -2168.808 -2168.808 -19.351765 -4.2698021 -26.406971 -27.378522 -2168.808 0 1076200 -2168.8081 -2168.8081 0.29469466 0.21147726 0.36820896 0.30439775 -2168.8081 0 1076300 -2168.8081 -2168.8081 1.4738202 4.0375661 0.83890026 -0.45500577 -2168.8081 0 1076400 -2168.8081 -2168.8081 -0.4566176 -0.213424 -0.74998785 -0.40644096 -2168.8081 0 1076500 -2168.8081 -2168.8081 -0.14201806 -0.13394449 -0.15581465 -0.13629504 -2168.8081 0 1076600 -2168.8081 -2168.8081 0.001018022 -0.00042158646 0.0036982126 -0.00022256012 -2168.8081 0 1076654 -2168.8081 -2168.8081 0.00015783832 0.00042237201 -0.00025579616 0.00030693912 -2168.8081 0 Loop time of 1.65235 on 1 procs for 689 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 = -2168.79938778 -2168.80805285 -2168.80805285 Force two-norm initial, final = 5.63732 4.32561e-06 Force max component initial, final = 5.01035 1.58293e-06 Final line search alpha, max atom move = 1 1.58293e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 61.37 Neigh | 0.40913 | 0.40913 | 0.40913 | 0.0 | 24.76 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 6.09 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1275 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 Neighbor list builds = 312 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076654 -2168.6379 -2168.6379 228.28933 -180.34011 242.34692 622.86118 -2168.6379 0 1076700 -2168.6397 -2168.6397 29.153676 114.17783 -27.531871 0.81507239 -2168.6397 0 1076800 -2168.6398 -2168.6398 -3.1152467 1.8419486 -6.7832578 -4.404431 -2168.6398 0 1076900 -2168.6398 -2168.6398 -1.6362494 -1.1564488 -3.0352166 -0.71708296 -2168.6398 0 1077000 -2168.6398 -2168.6398 0.08903598 0.01665238 0.024811087 0.22564447 -2168.6398 0 1077100 -2168.6398 -2168.6398 0.0030339869 0.001621287 0.00685729 0.00062338383 -2168.6398 0 1077148 -2168.6398 -2168.6398 0.0074093923 0.0063035427 0.0076463143 0.0082783198 -2168.6398 0 Loop time of 0.908341 on 1 procs for 494 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 = -2168.63786833 -2168.63981342 -2168.63981342 Force two-norm initial, final = 2.63712 5.55793e-05 Force max component initial, final = 2.33422 3.10233e-05 Final line search alpha, max atom move = 1 3.10233e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62146 | 0.62146 | 0.62146 | 0.0 | 68.42 Neigh | 0.17353 | 0.17353 | 0.17353 | 0.0 | 19.10 Comm | 0.037008 | 0.037008 | 0.037008 | 0.0 | 4.07 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.07568 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48337 ave 48337 max 48337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48337 Ave neighs/atom = 416.698 Neighbor list builds = 184 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 : 1077148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077148 -2168.6655 -2168.6655 -40.711997 3.0723036 -35.856593 -89.351702 -2168.6655 0 1077200 -2168.6655 -2168.6655 7.1456659 11.763598 10.907454 -1.2340544 -2168.6655 0 1077300 -2168.6655 -2168.6655 1.283301 3.5338375 1.2763261 -0.96026062 -2168.6655 0 1077400 -2168.6655 -2168.6655 0.031045861 0.088988425 0.05851726 -0.054368102 -2168.6655 0 1077500 -2168.6655 -2168.6655 0.037793298 0.048451899 0.080216881 -0.015288887 -2168.6655 0 1077600 -2168.6655 -2168.6655 -0.014039777 -0.08242364 -0.030718735 0.071023043 -2168.6655 0 1077700 -2168.6655 -2168.6655 -0.0022441227 -0.0028481063 -0.001291242 -0.0025930197 -2168.6655 0 1077800 -2168.6655 -2168.6655 0.008073965 0.0084209829 0.011327747 0.0044731655 -2168.6655 0 1077900 -2168.6655 -2168.6655 -0.00017447738 0.0035106841 -0.00098483986 -0.0030492764 -2168.6655 0 1078000 -2168.6655 -2168.6655 -9.7877227e-06 0.00011573282 0.00010887648 -0.00025397248 -2168.6655 0 1078096 -2168.6655 -2168.6655 -1.3020334e-07 -1.1992464e-07 -2.1229053e-07 -5.8394861e-08 -2168.6655 0 Loop time of 2.03871 on 1 procs for 948 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 = -2168.66547173 -2168.66550636 -2168.66550636 Force two-norm initial, final = 0.36596 2.23379e-09 Force max component initial, final = 0.33487 7.95611e-10 Final line search alpha, max atom move = 1 7.95611e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5584 | 1.5584 | 1.5584 | 0.0 | 76.44 Neigh | 0.1425 | 0.1425 | 0.1425 | 0.0 | 6.99 Comm | 0.073594 | 0.073594 | 0.073594 | 0.0 | 3.61 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.05 Other | | 0.2629 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078096 -2168.8802 -2168.8802 -292.36062 200.48323 -301.64265 -775.92244 -2168.8802 0 1078100 -2168.8808 -2168.8808 -204.71353 118.76404 260.76317 -993.66779 -2168.8808 0 1078200 -2168.8832 -2168.8832 0.94128154 2.3935436 -2.9452866 3.3755876 -2168.8832 0 1078300 -2168.8832 -2168.8832 -7.3972885 -5.273191 1.5709204 -18.489595 -2168.8832 0 1078400 -2168.8832 -2168.8832 -0.43208782 -0.23571206 -1.129325 0.068773637 -2168.8832 0 1078500 -2168.8832 -2168.8832 0.36074104 0.45941551 0.52426929 0.0985383 -2168.8832 0 1078600 -2168.8832 -2168.8832 0.046065476 -0.092325101 0.14735065 0.083170874 -2168.8832 0 1078700 -2168.8832 -2168.8832 0.0046338377 0.0058217908 0.0048084858 0.0032712367 -2168.8832 0 1078800 -2168.8832 -2168.8832 3.1600164e-05 0.00044336463 -0.00014257545 -0.00020598869 -2168.8832 0 1078900 -2168.8832 -2168.8832 -2.0132793e-08 -1.5077643e-07 -2.2157275e-07 3.119508e-07 -2168.8832 0 1078956 -2168.8832 -2168.8832 5.4988982e-08 -4.1042558e-07 -4.8692843e-08 6.2408537e-07 -2168.8832 0 Loop time of 2.17596 on 1 procs for 860 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 = -2168.88017305 -2168.88319931 -2168.88319931 Force two-norm initial, final = 3.26065 2.8074e-09 Force max component initial, final = 2.90796 2.33894e-09 Final line search alpha, max atom move = 1 2.33894e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 68.72 Neigh | 0.39388 | 0.39388 | 0.39388 | 0.0 | 18.10 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 4.67 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.05 Other | | 0.1839 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 224 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078956 -2169.2761 -2169.2761 -554.21435 374.09903 -580.97006 -1455.772 -2169.2761 0 1079000 -2169.2858 -2169.2858 155.66083 128.5698 133.60648 204.80621 -2169.2858 0 1079100 -2169.2865 -2169.2865 2.1353314 5.3707303 -20.188213 21.223477 -2169.2865 0 1079200 -2169.2866 -2169.2866 -0.96159508 -1.1204935 -0.70163883 -1.062653 -2169.2866 0 1079300 -2169.2866 -2169.2866 -0.019069296 -0.24603128 -0.57890701 0.76773041 -2169.2866 0 1079400 -2169.2866 -2169.2866 0.96104269 1.3043577 -2.1305117 3.7092821 -2169.2866 0 1079500 -2169.2866 -2169.2866 0.037431748 0.076229427 -0.027308852 0.063374669 -2169.2866 0 1079600 -2169.2866 -2169.2866 0.0069979778 0.0031940815 0.031875196 -0.014075344 -2169.2866 0 1079700 -2169.2866 -2169.2866 0.0015651475 0.0014275346 0.0072043379 -0.00393643 -2169.2866 0 1079785 -2169.2866 -2169.2866 -0.0012533159 0.0052586841 -0.003812452 -0.0052061798 -2169.2866 0 Loop time of 1.98615 on 1 procs for 829 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 = -2169.27608414 -2169.28659318 -2169.28659318 Force two-norm initial, final = 6.1315 3.12367e-05 Force max component initial, final = 5.45548 1.97034e-05 Final line search alpha, max atom move = 1 1.97034e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 65.99 Neigh | 0.36297 | 0.36297 | 0.36297 | 0.0 | 18.27 Comm | 0.066308 | 0.066308 | 0.066308 | 0.0 | 3.34 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.05 Other | | 0.2451 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 320 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079785 -2169.8349 -2169.8349 -735.3397 586.60403 -828.12689 -1964.4962 -2169.8349 0 1079800 -2169.8516 -2169.8516 -62.128573 -41.058383 -83.873408 -61.453927 -2169.8516 0 1079900 -2169.8551 -2169.8551 30.453374 7.5590802 13.459859 70.341182 -2169.8551 0 1080000 -2169.8552 -2169.8552 4.9775462 26.300565 -17.693616 6.32569 -2169.8552 0 1080100 -2169.8552 -2169.8552 -2.7682723 -3.4609125 -0.37204468 -4.4718598 -2169.8552 0 1080200 -2169.8552 -2169.8552 1.041724 -2.0095267 2.2351649 2.8995338 -2169.8552 0 1080300 -2169.8552 -2169.8552 -0.059975448 0.10591369 -0.05828704 -0.22755299 -2169.8552 0 1080400 -2169.8552 -2169.8552 -0.0024858502 0.11040487 0.0092860001 -0.12714842 -2169.8552 0 1080500 -2169.8552 -2169.8552 -0.36901259 -0.42472891 -0.47765512 -0.20465372 -2169.8552 0 1080600 -2169.8552 -2169.8552 0.0010234852 0.00071299468 0.00090708923 0.0014503716 -2169.8552 0 1080700 -2169.8552 -2169.8552 3.7828583e-05 5.9910315e-06 -4.5886759e-06 0.00011208339 -2169.8552 0 1080800 -2169.8552 -2169.8552 2.9951811e-07 -1.7313552e-06 2.8352683e-06 -2.0535879e-07 -2169.8552 0 1080883 -2169.8552 -2169.8552 -1.3018812e-07 -2.701824e-07 1.3682965e-07 -2.5721162e-07 -2169.8552 0 Loop time of 2.09748 on 1 procs for 1098 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 = -2169.83487592 -2169.85517277 -2169.85517277 Force two-norm initial, final = 8.41586 2.25271e-09 Force max component initial, final = 7.36095 1.01212e-09 Final line search alpha, max atom move = 1 1.01212e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 71.66 Neigh | 0.3332 | 0.3332 | 0.3332 | 0.0 | 15.89 Comm | 0.077421 | 0.077421 | 0.077421 | 0.0 | 3.69 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.06 Other | | 0.1823 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 315 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080883 -2170.518 -2170.518 -896.01942 761.0867 -1080.2677 -2368.8773 -2170.518 0 1080900 -2170.5427 -2170.5427 60.955626 37.728173 107.90207 37.236631 -2170.5427 0 1081000 -2170.5474 -2170.5474 -85.591824 -304.99851 1.1839209 47.039118 -2170.5474 0 1081100 -2170.548 -2170.548 5.4699352 -0.29257044 9.1751118 7.5272641 -2170.548 0 1081200 -2170.5481 -2170.5481 -15.73781 -17.369608 -8.0686491 -21.775174 -2170.5481 0 1081300 -2170.5481 -2170.5481 -2.0034517 7.0899335 -3.8805074 -9.2197811 -2170.5481 0 1081400 -2170.5481 -2170.5481 -0.029179973 0.0093148581 -0.045917231 -0.050937546 -2170.5481 0 1081500 -2170.5481 -2170.5481 -0.17097146 -0.092001535 -0.27610456 -0.14480829 -2170.5481 0 1081600 -2170.5481 -2170.5481 -0.11342434 0.055174635 -0.11122285 -0.2842248 -2170.5481 0 1081671 -2170.5481 -2170.5481 0.021734219 0.021476037 0.086423045 -0.042696425 -2170.5481 0 Loop time of 2.56545 on 1 procs for 788 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.51800672 -2170.54807861 -2170.54807861 Force two-norm initial, final = 10.3183 0.000392337 Force max component initial, final = 8.87461 0.000323724 Final line search alpha, max atom move = 1 0.000323724 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 64.17 Neigh | 0.58788 | 0.58788 | 0.58788 | 0.0 | 22.92 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 4.01 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.03 Other | | 0.2273 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 402 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081671 -2171.2603 -2171.2603 -992.89878 953.3456 -1316.6438 -2615.3981 -2171.2603 0 1081700 -2171.2919 -2171.2919 -11.519271 -16.293862 -60.217785 41.953834 -2171.2919 0 1081800 -2171.2956 -2171.2956 -51.584701 -98.148297 83.165443 -139.77125 -2171.2956 0 1081900 -2171.2958 -2171.2958 2.5758815 2.5987079 -4.6687823 9.797719 -2171.2958 0 1082000 -2171.2958 -2171.2958 0.9700572 0.20613723 5.6509525 -2.9469181 -2171.2958 0 1082100 -2171.2958 -2171.2958 -0.15320242 -0.40186896 0.016818128 -0.074556438 -2171.2958 0 1082200 -2171.2958 -2171.2958 0.039228751 0.64591051 0.061693053 -0.58991731 -2171.2958 0 1082300 -2171.2958 -2171.2958 0.059918555 0.13195948 0.030657074 0.017139113 -2171.2958 0 1082400 -2171.2958 -2171.2958 -0.00016691533 -0.00082820223 0.017263901 -0.016936445 -2171.2958 0 1082500 -2171.2958 -2171.2958 -0.00079368233 -0.0030843797 0.0063434681 -0.0056401354 -2171.2958 0 1082600 -2171.2958 -2171.2958 -0.0061812403 0.013133021 0.0062548876 -0.03793163 -2171.2958 0 1082700 -2171.2958 -2171.2958 0.0081801877 0.0090926386 0.0051298195 0.010318105 -2171.2958 0 1082800 -2171.2958 -2171.2958 2.4596094e-05 2.2472719e-05 2.1043229e-05 3.0272333e-05 -2171.2958 0 1082817 -2171.2958 -2171.2958 -2.9934705e-05 -5.2477705e-05 -4.0207623e-05 2.8812131e-06 -2171.2958 0 Loop time of 2.52561 on 1 procs for 1146 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.26029861 -2171.29583187 -2171.29583187 Force two-norm initial, final = 11.6933 2.8316e-07 Force max component initial, final = 9.7961 1.96481e-07 Final line search alpha, max atom move = 1 1.96481e-07 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 64.62 Neigh | 0.582 | 0.582 | 0.582 | 0.0 | 23.04 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 4.06 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.05 Other | | 0.2076 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 428 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082817 -2171.9515 -2171.9515 -880.83885 1179.8863 -1516.634 -2305.7688 -2171.9515 0 1082900 -2171.9807 -2171.9807 15.367197 27.340787 5.2988863 13.461919 -2171.9807 0 1083000 -2171.9812 -2171.9812 -2.2173652 -4.0523021 -2.5598003 -0.039993291 -2171.9812 0 1083100 -2171.9812 -2171.9812 -4.9583434 -7.4243532 -6.2607866 -1.1898903 -2171.9812 0 1083200 -2171.9812 -2171.9812 -0.41745815 -0.4618966 0.67019061 -1.4606685 -2171.9812 0 1083300 -2171.9812 -2171.9812 0.028400962 0.35129056 -0.23362211 -0.03246557 -2171.9812 0 1083400 -2171.9812 -2171.9812 -0.0010920849 -0.059500762 0.067473411 -0.011248903 -2171.9812 0 1083500 -2171.9812 -2171.9812 0.0748066 0.03388211 0.15615152 0.034386174 -2171.9812 0 1083501 -2171.9812 -2171.9812 0.011810113 0.080586945 -0.040160163 -0.0049964423 -2171.9812 0 Loop time of 1.51227 on 1 procs for 684 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 = -2171.95147177 -2171.98124721 -2171.98124721 Force two-norm initial, final = 11.3773 0.000399723 Force max component initial, final = 8.63439 0.000301647 Final line search alpha, max atom move = 1 0.000301647 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9634 | 0.9634 | 0.9634 | 0.0 | 63.71 Neigh | 0.3781 | 0.3781 | 0.3781 | 0.0 | 25.00 Comm | 0.070136 | 0.070136 | 0.070136 | 0.0 | 4.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.09962 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 344 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083501 -2172.421 -2172.421 -579.20124 1432.2647 -1634.9347 -1534.9337 -2172.421 0 1083600 -2172.435 -2172.435 4.9897622 10.826477 23.6228 -19.47999 -2172.435 0 1083700 -2172.4351 -2172.4351 -3.1805753 3.1382089 -9.2188755 -3.4610595 -2172.4351 0 1083800 -2172.4351 -2172.4351 0.3303899 0.43271418 0.69039434 -0.13193882 -2172.4351 0 1083900 -2172.4351 -2172.4351 0.37100112 0.33284226 0.92162568 -0.14146458 -2172.4351 0 1084000 -2172.4351 -2172.4351 0.32678039 0.7695364 0.17591629 0.034888495 -2172.4351 0 1084100 -2172.4351 -2172.4351 -0.015383633 -0.077688884 0.015458416 0.016079571 -2172.4351 0 1084200 -2172.4351 -2172.4351 -0.0022218542 -0.0027331033 -0.0011757366 -0.0027567227 -2172.4351 0 1084285 -2172.4351 -2172.4351 -1.8051529e-07 -1.1180647e-05 2.4266733e-06 8.2124282e-06 -2172.4351 0 Loop time of 1.70897 on 1 procs for 784 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 = -2172.42098575 -2172.43512875 -2172.43512875 Force two-norm initial, final = 10.0322 6.54987e-08 Force max component initial, final = 6.1211 4.18431e-08 Final line search alpha, max atom move = 1 4.18431e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 66.06 Neigh | 0.36557 | 0.36557 | 0.36557 | 0.0 | 21.39 Comm | 0.072388 | 0.072388 | 0.072388 | 0.0 | 4.24 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1411 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48606 ave 48606 max 48606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48606 Ave neighs/atom = 419.017 Neighbor list builds = 294 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084285 -2172.4603 -2172.4603 -32.643304 1629.6888 -1640.1262 -87.492515 -2172.4603 0 1084300 -2172.462 -2172.462 -3.6434212 -2.5059939 -2.9370959 -5.487174 -2172.462 0 1084400 -2172.462 -2172.462 -5.1982885 -4.3033531 -3.8400397 -7.4514727 -2172.462 0 1084500 -2172.462 -2172.462 -0.043006543 0.015945623 0.16898614 -0.31395139 -2172.462 0 1084600 -2172.462 -2172.462 -0.11261738 -0.031844661 0.0017942366 -0.30780172 -2172.462 0 1084700 -2172.462 -2172.462 -0.012937433 -0.047405474 -0.037597036 0.046190211 -2172.462 0 1084800 -2172.462 -2172.462 -0.0355852 -0.0090848904 0.063807431 -0.16147814 -2172.462 0 1084900 -2172.462 -2172.462 -0.0086971422 0.00066101567 -0.014023991 -0.012728452 -2172.462 0 1085000 -2172.462 -2172.462 -0.0031687711 0.0021016542 0.00049889761 -0.012106865 -2172.462 0 1085100 -2172.462 -2172.462 -0.00043140028 -0.00022603916 -0.00064324702 -0.00042491467 -2172.462 0 1085200 -2172.462 -2172.462 2.2260585e-06 -5.066579e-05 0.00017086269 -0.00011351872 -2172.462 0 1085231 -2172.462 -2172.462 -4.5874652e-06 -4.0899863e-06 -2.5243702e-06 -7.1480391e-06 -2172.462 0 Loop time of 1.46657 on 1 procs for 946 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 = -2172.46025193 -2172.46196934 -2172.46196934 Force two-norm initial, final = 8.6618 3.58784e-08 Force max component initial, final = 6.13976 2.67585e-08 Final line search alpha, max atom move = 1 2.67585e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 78.88 Neigh | 0.10928 | 0.10928 | 0.10928 | 0.0 | 7.45 Comm | 0.055454 | 0.055454 | 0.055454 | 0.0 | 3.78 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.07 Other | | 0.1437 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085231 -2171.894 -2171.894 739.97437 1726.2966 -1497.1271 1990.7536 -2171.894 0 1085300 -2171.9144 -2171.9144 2.2356544 -12.677538 16.163457 3.2210443 -2171.9144 0 1085400 -2171.9152 -2171.9152 1.2393784 1.436633 1.0771459 1.2043564 -2171.9152 0 1085500 -2171.9152 -2171.9152 0.40069756 0.045267933 0.78296285 0.37386191 -2171.9152 0 1085600 -2171.9152 -2171.9152 -0.59679629 0.10789894 -0.65173672 -1.2465511 -2171.9152 0 1085700 -2171.9152 -2171.9152 0.13926591 0.22543873 -0.11038723 0.30274622 -2171.9152 0 1085800 -2171.9152 -2171.9152 -0.032090024 -0.015603246 -0.013759248 -0.066907579 -2171.9152 0 1085900 -2171.9152 -2171.9152 -0.045138936 -0.014353856 -0.11335502 -0.0077079319 -2171.9152 0 1085987 -2171.9152 -2171.9152 -3.7861001e-05 -0.00019912048 -0.0001195837 0.00020512118 -2171.9152 0 Loop time of 1.37743 on 1 procs for 756 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 = -2171.89395277 -2171.91520082 -2171.91520082 Force two-norm initial, final = 11.4491 5.0502e-06 Force max component initial, final = 7.45226 1.09322e-06 Final line search alpha, max atom move = 1 1.09322e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90464 | 0.90464 | 0.90464 | 0.0 | 65.68 Neigh | 0.29887 | 0.29887 | 0.29887 | 0.0 | 21.70 Comm | 0.056139 | 0.056139 | 0.056139 | 0.0 | 4.08 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1168 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 280 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085987 -2170.695 -2170.695 1597.8595 1668.2023 -1215.806 4341.1822 -2170.695 0 1086000 -2170.7663 -2170.7663 317.38309 1329.6302 281.20924 -658.6902 -2170.7663 0 1086100 -2170.7835 -2170.7835 7.1158574 -51.112993 30.385645 42.07492 -2170.7835 0 1086200 -2170.7843 -2170.7843 -35.518036 -45.145099 -25.798869 -35.610139 -2170.7843 0 1086300 -2170.7844 -2170.7844 -2.8462771 -3.3981648 -2.2617895 -2.8788771 -2170.7844 0 1086400 -2170.7844 -2170.7844 -0.47985353 -0.72969762 -0.45173638 -0.25812657 -2170.7844 0 1086500 -2170.7844 -2170.7844 -0.27466393 0.18432904 -0.47035292 -0.53796792 -2170.7844 0 1086600 -2170.7844 -2170.7844 -0.077037758 0.0023121328 -0.10005915 -0.13336626 -2170.7844 0 1086700 -2170.7844 -2170.7844 0.0013003259 -0.094326575 0.22288141 -0.12465386 -2170.7844 0 1086800 -2170.7844 -2170.7844 0.0016046171 0.0020194061 -0.0048464302 0.0076408753 -2170.7844 0 1086833 -2170.7844 -2170.7844 -0.0051447301 -0.0019477449 -0.00068334932 -0.012803096 -2170.7844 0 Loop time of 1.63358 on 1 procs for 846 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 = -2170.69497789 -2170.78438228 -2170.78438228 Force two-norm initial, final = 18.3052 6.74929e-05 Force max component initial, final = 16.2534 4.79299e-05 Final line search alpha, max atom move = 1 4.79299e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 61.92 Neigh | 0.41203 | 0.41203 | 0.41203 | 0.0 | 25.22 Comm | 0.082264 | 0.082264 | 0.082264 | 0.0 | 5.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1266 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 414 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086833 -2169.0278 -2169.0278 2294.9157 1386.0731 -894.8672 6393.5411 -2169.0278 0 1086900 -2169.2054 -2169.2054 -190.12386 -411.21791 -142.10394 -17.049736 -2169.2054 0 1087000 -2169.2089 -2169.2089 4.9145624 1.4262721 4.2503625 9.0670527 -2169.2089 0 1087100 -2169.209 -2169.209 14.339231 65.172018 -8.6395438 -13.514782 -2169.209 0 1087200 -2169.209 -2169.209 -0.82331958 3.2730979 -2.5387733 -3.2042833 -2169.209 0 1087300 -2169.209 -2169.209 -5.0880943 -7.4760431 -11.490686 3.7024466 -2169.209 0 1087400 -2169.209 -2169.209 0.0056253021 -0.046167149 0.033787643 0.029255413 -2169.209 0 1087500 -2169.209 -2169.209 -0.0039909837 -0.017084021 0.0679203 -0.06280923 -2169.209 0 1087545 -2169.209 -2169.209 0.012374314 -0.083665026 0.056501873 0.064286094 -2169.209 0 Loop time of 1.33002 on 1 procs for 712 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 = -2169.02779071 -2169.20902617 -2169.20902617 Force two-norm initial, final = 25.2049 0.000449295 Force max component initial, final = 23.9453 0.000313501 Final line search alpha, max atom move = 1 0.000313501 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83004 | 0.83004 | 0.83004 | 0.0 | 62.41 Neigh | 0.33127 | 0.33127 | 0.33127 | 0.0 | 24.91 Comm | 0.066114 | 0.066114 | 0.066114 | 0.0 | 4.97 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.05 Other | | 0.1017 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 358 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087545 -2167.15 -2167.15 2710.9974 1004.9374 -591.44342 7719.4981 -2167.15 0 1087600 -2167.3902 -2167.3902 -222.84291 280.16856 -439.17712 -509.52015 -2167.3902 0 1087700 -2167.3985 -2167.3985 10.312632 34.734431 -18.544451 14.747916 -2167.3985 0 1087800 -2167.399 -2167.399 -2.8556242 -16.064207 13.579684 -6.0823498 -2167.399 0 1087900 -2167.399 -2167.399 -7.6451718 -6.1659607 -6.0748204 -10.694734 -2167.399 0 1088000 -2167.399 -2167.399 -0.42091163 -0.1429644 -0.45166259 -0.66810791 -2167.399 0 1088100 -2167.399 -2167.399 0.077024229 0.18483493 -0.020566493 0.066804248 -2167.399 0 1088187 -2167.399 -2167.399 0.024893592 0.023738503 0.03208914 0.018853133 -2167.399 0 Loop time of 1.3678 on 1 procs for 642 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 = -2167.15003962 -2167.39900647 -2167.39900647 Force two-norm initial, final = 29.8219 0.000697055 Force max component initial, final = 28.9253 0.000143349 Final line search alpha, max atom move = 1 0.000143349 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7648 | 0.7648 | 0.7648 | 0.0 | 55.91 Neigh | 0.44683 | 0.44683 | 0.44683 | 0.0 | 32.67 Comm | 0.060501 | 0.060501 | 0.060501 | 0.0 | 4.42 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.09482 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 452 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088187 -2165.2697 -2165.2697 2861.3572 648.93157 -353.19103 8288.331 -2165.2697 0 1088200 -2165.4916 -2165.4916 -0.82352442 134.70739 -16.931969 -120.24599 -2165.4916 0 1088300 -2165.5418 -2165.5418 35.273386 53.97367 44.427981 7.4185077 -2165.5418 0 1088400 -2165.5447 -2165.5447 -11.638572 5.2963561 -12.840523 -27.371547 -2165.5447 0 1088500 -2165.5448 -2165.5448 -4.8522197 -14.462138 -2.8454957 2.7509745 -2165.5448 0 1088600 -2165.5448 -2165.5448 -9.714338 -14.817829 -4.0182328 -10.306952 -2165.5448 0 1088700 -2165.5448 -2165.5448 -0.13585893 -0.1343557 -0.24320686 -0.030014242 -2165.5448 0 1088800 -2165.5448 -2165.5448 0.0023602256 0.0037256965 0.014052404 -0.010697424 -2165.5448 0 1088842 -2165.5448 -2165.5448 -0.022361986 -0.015408362 -0.025942128 -0.025735467 -2165.5448 0 Loop time of 1.32119 on 1 procs for 655 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 = -2165.26971676 -2165.54479051 -2165.54479051 Force two-norm initial, final = 31.7869 0.000148787 Force max component initial, final = 31.0748 9.73226e-05 Final line search alpha, max atom move = 1 9.73226e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76146 | 0.76146 | 0.76146 | 0.0 | 57.63 Neigh | 0.40126 | 0.40126 | 0.40126 | 0.0 | 30.37 Comm | 0.060564 | 0.060564 | 0.060564 | 0.0 | 4.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.09703 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 432 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088842 -2163.515 -2163.515 2712.5367 227.96176 -201.86201 8111.5104 -2163.515 0 1088900 -2163.7609 -2163.7609 -550.44151 -874.15608 -1707.8342 930.66575 -2163.7609 0 1089000 -2163.7741 -2163.7741 1.309008 -11.225799 -0.59314488 15.745968 -2163.7741 0 1089100 -2163.7746 -2163.7746 6.7292985 11.564668 20.44518 -11.821954 -2163.7746 0 1089200 -2163.7746 -2163.7746 5.0149471 1.2833883 6.0120707 7.7493822 -2163.7746 0 1089300 -2163.7746 -2163.7746 0.97772483 3.1253596 -1.3157477 1.1235626 -2163.7746 0 1089400 -2163.7746 -2163.7746 -0.6065079 -0.38384488 -0.46654096 -0.96913786 -2163.7746 0 1089500 -2163.7746 -2163.7746 -0.44590848 -1.2641087 -0.25552819 0.18191141 -2163.7746 0 1089600 -2163.7746 -2163.7746 -0.20501241 -0.44099477 -0.063655257 -0.1103872 -2163.7746 0 1089700 -2163.7746 -2163.7746 0.058751707 -0.036458677 0.11793935 0.094774444 -2163.7746 0 1089800 -2163.7746 -2163.7746 -0.067741381 -0.080977172 -0.14202019 0.019773223 -2163.7746 0 1089900 -2163.7746 -2163.7746 0.0010857795 -0.024257434 0.009799928 0.017714845 -2163.7746 0 1089908 -2163.7746 -2163.7746 0.19389778 0.1270767 0.32460189 0.13001476 -2163.7746 0 Loop time of 2.01045 on 1 procs for 1066 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.51504698 -2163.77464062 -2163.77464062 Force two-norm initial, final = 31.0184 0.00139965 Force max component initial, final = 30.4313 0.00121849 Final line search alpha, max atom move = 1 0.00121849 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 62.43 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 25.13 Comm | 0.088997 | 0.088997 | 0.088997 | 0.0 | 4.43 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.06 Other | | 0.1598 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 524 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089908 -2161.935 -2161.935 2499.9487 0.24161091 -102.33789 7601.9423 -2161.935 0 1090000 -2162.1584 -2162.1584 30.767381 55.38338 18.407757 18.511004 -2162.1584 0 1090100 -2162.16 -2162.16 7.4615489 7.4447809 7.6343955 7.3054703 -2162.16 0 1090200 -2162.1601 -2162.1601 -5.9208952 10.662427 -22.339024 -6.0860886 -2162.1601 0 1090300 -2162.1601 -2162.1601 2.0289549 -3.8889374 9.1771203 0.79868194 -2162.1601 0 1090400 -2162.1601 -2162.1601 0.16783534 -3.9221298 4.7735063 -0.34787051 -2162.1601 0 1090500 -2162.1601 -2162.1601 -0.41842004 -0.53083127 0.14074592 -0.86517478 -2162.1601 0 1090600 -2162.1601 -2162.1601 -0.22172126 -0.090415861 -0.46593798 -0.10880994 -2162.1601 0 1090700 -2162.1601 -2162.1601 -0.014552078 0.014087268 -0.036349414 -0.021394086 -2162.1601 0 1090800 -2162.1601 -2162.1601 0.002554 0.019982147 0.0076952583 -0.020015406 -2162.1601 0 1090900 -2162.1601 -2162.1601 0.010486246 -0.0025108181 0.053130355 -0.019160799 -2162.1601 0 1090975 -2162.1601 -2162.1601 -0.00050709719 0.0076336617 -0.0072593419 -0.0018956114 -2162.1601 0 Loop time of 2.0246 on 1 procs for 1067 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 = -2161.93497001 -2162.16013622 -2162.16013622 Force two-norm initial, final = 29.0524 4.06251e-05 Force max component initial, final = 28.5377 2.86773e-05 Final line search alpha, max atom move = 1 2.86773e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 62.45 Neigh | 0.5117 | 0.5117 | 0.5117 | 0.0 | 25.27 Comm | 0.087098 | 0.087098 | 0.087098 | 0.0 | 4.30 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.06 Other | | 0.16 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 508 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090975 -2160.5514 -2160.5514 2238.9043 -126.07749 -39.682355 6882.4727 -2160.5514 0 1091000 -2160.7175 -2160.7175 -73.323143 -132.18487 0.55740617 -88.341968 -2160.7175 0 1091100 -2160.7337 -2160.7337 -101.45287 -115.992 -95.219703 -93.146911 -2160.7337 0 1091200 -2160.735 -2160.735 -8.9620884 -18.523122 17.977319 -26.340462 -2160.735 0 1091300 -2160.7351 -2160.7351 1.4118316 0.28493865 3.2654354 0.68512064 -2160.7351 0 1091400 -2160.7351 -2160.7351 2.1235332 -0.16115819 1.6894451 4.8423125 -2160.7351 0 1091500 -2160.7351 -2160.7351 -0.05699445 -0.40566792 -0.24296623 0.47765079 -2160.7351 0 1091600 -2160.7351 -2160.7351 0.13627556 0.10353016 0.30138618 0.0039103397 -2160.7351 0 1091676 -2160.7351 -2160.7351 -0.12549386 -0.20794141 -0.10222776 -0.066312413 -2160.7351 0 Loop time of 1.49695 on 1 procs for 701 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 = -2160.55138823 -2160.7350768 -2160.7350768 Force two-norm initial, final = 26.3038 0.00110714 Force max component initial, final = 25.8527 0.000781604 Final line search alpha, max atom move = 1 0.000781604 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85132 | 0.85132 | 0.85132 | 0.0 | 56.87 Neigh | 0.46576 | 0.46576 | 0.46576 | 0.0 | 31.11 Comm | 0.071909 | 0.071909 | 0.071909 | 0.0 | 4.80 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.08 Other | | 0.1065 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 444 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091676 -2160.7894 -2160.7894 -76.393322 -18.229214 27.977359 -238.92811 -2160.7894 0 1091700 -2160.7896 -2160.7896 15.267152 7.5018673 19.980961 18.318629 -2160.7896 0 1091800 -2160.7897 -2160.7897 3.4329525 0.85786298 5.154274 4.2867207 -2160.7897 0 1091900 -2160.7897 -2160.7897 -0.070147746 -0.085321999 -0.09987236 -0.025248878 -2160.7897 0 1092000 -2160.7897 -2160.7897 0.031801911 0.015555668 0.052804288 0.027045776 -2160.7897 0 1092100 -2160.7897 -2160.7897 -0.0055450609 -0.013015151 0.022348265 -0.025968297 -2160.7897 0 1092200 -2160.7897 -2160.7897 0.00097779667 0.00071036196 0.0031411271 -0.000918099 -2160.7897 0 1092269 -2160.7897 -2160.7897 -0.0019093174 -0.007434932 0.0005619656 0.0011450142 -2160.7897 0 Loop time of 1.10088 on 1 procs for 593 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 = -2160.7894062 -2160.78966274 -2160.78966274 Force two-norm initial, final = 0.921716 2.91918e-05 Force max component initial, final = 0.898003 2.79433e-05 Final line search alpha, max atom move = 1 2.79433e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82171 | 0.82171 | 0.82171 | 0.0 | 74.64 Neigh | 0.1048 | 0.1048 | 0.1048 | 0.0 | 9.52 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 3.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.05 Other | | 0.1394 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092269 -2159.421 -2159.421 1936.3235 -217.89816 -5.8066443 6032.6753 -2159.421 0 1092300 -2159.5512 -2159.5512 -108.28972 15.116419 -68.930666 -271.05492 -2159.5512 0 1092400 -2159.5615 -2159.5615 1.6361898 2.7756863 -20.146531 22.279414 -2159.5615 0 1092500 -2159.562 -2159.562 -52.272305 -19.63793 -94.273116 -42.90587 -2159.562 0 1092600 -2159.562 -2159.562 4.2914122 4.72379 -18.938312 27.088759 -2159.562 0 1092700 -2159.5621 -2159.5621 1.5017714 4.1577189 2.5693422 -2.2217469 -2159.5621 0 1092800 -2159.5621 -2159.5621 0.2229752 0.23939681 0.40907955 0.020449251 -2159.5621 0 1092900 -2159.5621 -2159.5621 -0.058288047 -0.39667458 -0.90594113 1.1277516 -2159.5621 0 1093000 -2159.5621 -2159.5621 0.18831063 -0.049155287 0.16479338 0.44929381 -2159.5621 0 1093027 -2159.5621 -2159.5621 -0.037265768 0.033182008 -0.018452353 -0.12652696 -2159.5621 0 Loop time of 1.6888 on 1 procs for 758 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 = -2159.42100249 -2159.56205427 -2159.56205427 Force two-norm initial, final = 23.0668 0.000547186 Force max component initial, final = 22.6731 0.000475533 Final line search alpha, max atom move = 1 0.000475533 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94876 | 0.94876 | 0.94876 | 0.0 | 56.18 Neigh | 0.56082 | 0.56082 | 0.56082 | 0.0 | 33.21 Comm | 0.067487 | 0.067487 | 0.067487 | 0.0 | 4.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.1108 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 470 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093027 -2158.4235 -2158.4235 1619.73 -278.98611 10.727633 5127.4484 -2158.4235 0 1093100 -2158.5231 -2158.5231 -18.324747 -16.321225 -31.787858 -6.8651591 -2158.5231 0 1093200 -2158.5266 -2158.5266 0.82956595 3.0162012 2.3332727 -2.860776 -2158.5266 0 1093300 -2158.5267 -2158.5267 1.386113 -0.43373704 -2.5283765 7.1204525 -2158.5267 0 1093400 -2158.5267 -2158.5267 -0.85547158 9.3784069 -14.249062 2.3042406 -2158.5267 0 1093500 -2158.5267 -2158.5267 0.23867205 -0.039601268 0.34142575 0.41419166 -2158.5267 0 1093600 -2158.5267 -2158.5267 -0.084250593 -0.1485918 -0.020602757 -0.083557225 -2158.5267 0 1093700 -2158.5267 -2158.5267 -0.21655197 -0.43884869 -0.13458416 -0.076223067 -2158.5267 0 1093800 -2158.5267 -2158.5267 0.0094793193 0.0089972424 0.0046731472 0.014767568 -2158.5267 0 1093900 -2158.5267 -2158.5267 8.9374697e-06 5.6315217e-05 5.0004644e-05 -7.9507452e-05 -2158.5267 0 1094000 -2158.5267 -2158.5267 0.00046420446 -0.00063567936 8.9249522e-05 0.0019390432 -2158.5267 0 1094100 -2158.5267 -2158.5267 1.9754727e-07 -4.0604399e-05 -0.00013057525 0.00017177229 -2158.5267 0 1094200 -2158.5267 -2158.5267 1.8145972e-08 6.5692227e-08 -8.5439194e-08 7.4184882e-08 -2158.5267 0 1094211 -2158.5267 -2158.5267 -2.9542286e-08 6.3004093e-08 -7.6630551e-08 -7.5000399e-08 -2158.5267 0 Loop time of 2.03203 on 1 procs for 1184 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 = -2158.42350799 -2158.52667355 -2158.52667355 Force two-norm initial, final = 19.6251 6.26967e-10 Force max component initial, final = 19.2808 2.88269e-10 Final line search alpha, max atom move = 1 2.88269e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 69.62 Neigh | 0.35133 | 0.35133 | 0.35133 | 0.0 | 17.29 Comm | 0.083314 | 0.083314 | 0.083314 | 0.0 | 4.10 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.06 Other | | 0.1811 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 368 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094211 -2157.6033 -2157.6033 1314.8551 -302.7905 6.3719948 4240.9839 -2157.6033 0 1094300 -2157.6733 -2157.6733 -148.00818 -35.732556 -343.60066 -64.691309 -2157.6733 0 1094400 -2157.6747 -2157.6747 8.1859992 15.951663 23.914135 -15.3078 -2157.6747 0 1094500 -2157.6747 -2157.6747 0.47490152 0.73076365 -0.04071325 0.73465416 -2157.6747 0 1094600 -2157.6747 -2157.6747 3.3368657 1.2539269 6.3636704 2.3929997 -2157.6747 0 1094700 -2157.6747 -2157.6747 -0.18067529 -0.16660889 -0.096147033 -0.27926993 -2157.6747 0 1094800 -2157.6747 -2157.6747 -0.097539114 -0.17303948 -0.054178634 -0.065399226 -2157.6747 0 1094900 -2157.6747 -2157.6747 0.46782872 0.15968207 0.6870041 0.55679999 -2157.6747 0 1095000 -2157.6747 -2157.6747 0.00064271598 0.0012243608 -0.00057785469 0.0012816418 -2157.6747 0 1095009 -2157.6747 -2157.6747 -0.0004237766 0.0060752694 -0.0062262358 -0.0011203634 -2157.6747 0 Loop time of 1.55942 on 1 procs for 798 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 = -2157.60328336 -2157.6747147 -2157.6747147 Force two-norm initial, final = 16.251 3.78096e-05 Force max component initial, final = 15.9546 2.34309e-05 Final line search alpha, max atom move = 1 2.34309e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95015 | 0.95015 | 0.95015 | 0.0 | 60.93 Neigh | 0.41097 | 0.41097 | 0.41097 | 0.0 | 26.35 Comm | 0.07566 | 0.07566 | 0.07566 | 0.0 | 4.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.1216 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 390 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095009 -2156.9509 -2156.9509 1048.0998 -271.88398 29.067575 3387.1157 -2156.9509 0 1095100 -2156.9959 -2156.9959 14.656579 -1.2726192 37.241101 8.0012549 -2156.9959 0 1095200 -2156.997 -2156.997 -17.007995 -1.0732288 -19.88114 -30.069615 -2156.997 0 1095300 -2156.997 -2156.997 -0.50417123 -0.82352354 -0.069980474 -0.61900967 -2156.997 0 1095400 -2156.997 -2156.997 -1.1284689 -0.20861599 -1.0602741 -2.1165166 -2156.997 0 1095500 -2156.997 -2156.997 1.2174407 2.1417266 1.208842 0.30175352 -2156.997 0 1095600 -2156.997 -2156.997 -0.8436064 -1.2713104 -1.0245572 -0.2349516 -2156.997 0 1095700 -2156.997 -2156.997 0.032223677 0.10195899 0.0049471602 -0.010235121 -2156.997 0 1095800 -2156.997 -2156.997 0.24146971 0.24935236 0.11853386 0.3565229 -2156.997 0 1095900 -2156.997 -2156.997 -0.032229203 -0.10985172 0.0076478557 0.0055162533 -2156.997 0 1095949 -2156.997 -2156.997 0.0099989571 -0.020679016 0.026749057 0.02392683 -2156.997 0 Loop time of 1.58483 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.95088026 -2156.99704816 -2156.99704816 Force two-norm initial, final = 12.9893 0.000157149 Force max component initial, final = 12.7471 0.000100695 Final line search alpha, max atom move = 1 0.000100695 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 65.64 Neigh | 0.34718 | 0.34718 | 0.34718 | 0.0 | 21.91 Comm | 0.066991 | 0.066991 | 0.066991 | 0.0 | 4.23 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.1291 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 388 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095949 -2156.4568 -2156.4568 797.00692 -201.78756 23.504576 2569.3037 -2156.4568 0 1096000 -2156.4824 -2156.4824 -21.051238 23.235763 40.78397 -127.17345 -2156.4824 0 1096100 -2156.4833 -2156.4833 13.633505 -23.733993 65.347758 -0.71324955 -2156.4833 0 1096200 -2156.4837 -2156.4837 1.5798696 0.65684691 -1.520454 5.6032158 -2156.4837 0 1096300 -2156.4837 -2156.4837 -0.31558091 -0.12469846 -0.4710818 -0.35096246 -2156.4837 0 1096400 -2156.4837 -2156.4837 -0.073922275 -0.46298706 0.28161694 -0.040396701 -2156.4837 0 1096500 -2156.4837 -2156.4837 -0.15734963 -0.16985199 -0.13211704 -0.17007986 -2156.4837 0 1096600 -2156.4837 -2156.4837 -0.17411823 -0.26329732 -0.18490188 -0.074155497 -2156.4837 0 1096700 -2156.4837 -2156.4837 0.00022055729 0.0010344357 -0.00039776897 2.5005159e-05 -2156.4837 0 1096800 -2156.4837 -2156.4837 5.5535602e-06 6.5201723e-06 5.7271691e-06 4.4133392e-06 -2156.4837 0 1096900 -2156.4837 -2156.4837 2.9189387e-08 2.4076069e-08 4.2812415e-08 2.0679678e-08 -2156.4837 0 1096918 -2156.4837 -2156.4837 -7.5666228e-07 -7.7690891e-07 -5.9467584e-07 -8.984021e-07 -2156.4837 0 Loop time of 1.63063 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.45682624 -2156.48372309 -2156.48372309 Force two-norm initial, final = 9.85213 5.00591e-09 Force max component initial, final = 9.67233 3.38212e-09 Final line search alpha, max atom move = 1 3.38212e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 65.69 Neigh | 0.35617 | 0.35617 | 0.35617 | 0.0 | 21.84 Comm | 0.06936 | 0.06936 | 0.06936 | 0.0 | 4.25 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1327 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 382 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096918 -2156.1141 -2156.1141 527.0633 -174.22838 1.635669 1753.7826 -2156.1141 0 1097000 -2156.1267 -2156.1267 11.775864 16.277512 8.4864873 10.563593 -2156.1267 0 1097100 -2156.127 -2156.127 -0.35690829 0.80853687 -3.5848695 1.7056078 -2156.127 0 1097200 -2156.127 -2156.127 2.5465916 3.802358 5.2866515 -1.4492347 -2156.127 0 1097300 -2156.127 -2156.127 -0.27113172 0.054373106 -0.21466304 -0.65310522 -2156.127 0 1097400 -2156.127 -2156.127 0.52187434 0.1932626 0.44283611 0.92952433 -2156.127 0 1097500 -2156.127 -2156.127 0.032974385 0.078501292 -0.021429916 0.041851779 -2156.127 0 1097600 -2156.127 -2156.127 0.10223854 0.24424685 0.03971837 0.022750398 -2156.127 0 1097700 -2156.127 -2156.127 -0.0007956233 -0.004727589 -0.00093570978 0.0032764288 -2156.127 0 1097800 -2156.127 -2156.127 0.0013916057 0.0011569372 0.0035561932 -0.00053831336 -2156.127 0 1097828 -2156.127 -2156.127 -0.0015450654 -0.0012317366 -0.0016475389 -0.0017559208 -2156.127 0 Loop time of 1.51143 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.11407143 -2156.12699225 -2156.12699225 Force two-norm initial, final = 6.73927 1.05072e-05 Force max component initial, final = 6.60383 6.6119e-06 Final line search alpha, max atom move = 1 6.6119e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 68.42 Neigh | 0.28227 | 0.28227 | 0.28227 | 0.0 | 18.68 Comm | 0.063445 | 0.063445 | 0.063445 | 0.0 | 4.20 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.1304 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 306 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097828 -2155.9185 -2155.9185 291.6359 -98.872625 -12.715188 986.49552 -2155.9185 0 1097900 -2155.9226 -2155.9226 6.352294 44.389249 30.752736 -56.085102 -2155.9226 0 1098000 -2155.9227 -2155.9227 0.226001 -0.33238704 -0.65341932 1.6638094 -2155.9227 0 1098100 -2155.9227 -2155.9227 -0.15680433 0.21811964 -0.16382125 -0.52471138 -2155.9227 0 1098200 -2155.9227 -2155.9227 0.056331605 0.23776752 -0.33702002 0.26824731 -2155.9227 0 1098300 -2155.9227 -2155.9227 -0.017160651 -0.0097209022 -0.018012043 -0.023749007 -2155.9227 0 1098400 -2155.9227 -2155.9227 -5.2869979e-06 0.00010938741 -0.00034355846 0.00021831006 -2155.9227 0 1098500 -2155.9227 -2155.9227 0.00050454442 0.00014731465 0.00052211735 0.00084420127 -2155.9227 0 1098600 -2155.9227 -2155.9227 -4.2836532e-06 -6.3015464e-06 -4.0569675e-06 -2.4924459e-06 -2155.9227 0 1098636 -2155.9227 -2155.9227 8.9491499e-09 -7.0303299e-08 6.4686796e-08 3.2463953e-08 -2155.9227 0 Loop time of 1.21106 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.91851532 -2155.92274589 -2155.92274589 Force two-norm initial, final = 3.79314 9.77043e-10 Force max component initial, final = 3.71524 2.64796e-10 Final line search alpha, max atom move = 1 2.64796e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86194 | 0.86194 | 0.86194 | 0.0 | 71.17 Neigh | 0.19488 | 0.19488 | 0.19488 | 0.0 | 16.09 Comm | 0.049344 | 0.049344 | 0.049344 | 0.0 | 4.07 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1039 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 216 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098636 -2155.8663 -2155.8663 93.988536 7.0813191 -8.9049059 283.78919 -2155.8663 0 1098700 -2155.8666 -2155.8666 -14.004344 -23.333438 -8.2289325 -10.450661 -2155.8666 0 1098800 -2155.8667 -2155.8667 -0.21172803 -4.3514011 5.7780331 -2.0618161 -2155.8667 0 1098900 -2155.8667 -2155.8667 -0.229227 -0.21885861 -0.11517983 -0.35364255 -2155.8667 0 1099000 -2155.8667 -2155.8667 -0.046589105 -0.15371075 -0.14094419 0.15488762 -2155.8667 0 1099100 -2155.8667 -2155.8667 0.0285923 0.038385881 -0.0045537635 0.051944781 -2155.8667 0 1099200 -2155.8667 -2155.8667 -0.025574636 -0.028602687 -0.05612135 0.0080001276 -2155.8667 0 1099300 -2155.8667 -2155.8667 -0.0046764135 0.0040812748 -0.0082279326 -0.0098825826 -2155.8667 0 1099400 -2155.8667 -2155.8667 1.6769812e-05 -0.00021489777 3.0517661e-05 0.00023468955 -2155.8667 0 1099500 -2155.8667 -2155.8667 1.0091901e-05 9.9624992e-06 1.1476901e-05 8.8363038e-06 -2155.8667 0 1099534 -2155.8667 -2155.8667 6.5397371e-08 2.8065093e-07 1.7613525e-07 -2.6059406e-07 -2155.8667 0 Loop time of 1.2627 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.86631761 -2155.86665548 -2155.86665548 Force two-norm initial, final = 1.08541 5.4968e-09 Force max component initial, final = 1.06888 1.14827e-09 Final line search alpha, max atom move = 1 1.14827e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98178 | 0.98178 | 0.98178 | 0.0 | 77.75 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 8.86 Comm | 0.048936 | 0.048936 | 0.048936 | 0.0 | 3.88 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.07 Other | | 0.119 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099534 -2155.9561 -2155.9561 -133.91375 37.774932 -2.1530839 -437.36311 -2155.9561 0 1099600 -2155.9569 -2155.9569 9.0696357 -49.470189 15.156618 61.522478 -2155.9569 0 1099700 -2155.957 -2155.957 3.7388093 0.59871064 4.7227873 5.8949299 -2155.957 0 1099800 -2155.957 -2155.957 -0.18179999 -0.23099764 0.070549349 -0.38495167 -2155.957 0 1099900 -2155.957 -2155.957 1.2291663 0.59965679 1.1515664 1.9362759 -2155.957 0 1100000 -2155.957 -2155.957 0.31402248 0.37184832 0.21434775 0.35587138 -2155.957 0 1100035 -2155.957 -2155.957 -0.019160074 0.015181801 -0.013269706 -0.059392316 -2155.957 0 Loop time of 0.850094 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.95613028 -2155.95696452 -2155.95696452 Force two-norm initial, final = 1.67837 0.000315578 Force max component initial, final = 1.64736 0.000223705 Final line search alpha, max atom move = 1 0.000223705 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56572 | 0.56572 | 0.56572 | 0.0 | 66.55 Neigh | 0.17648 | 0.17648 | 0.17648 | 0.0 | 20.76 Comm | 0.036277 | 0.036277 | 0.036277 | 0.0 | 4.27 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.071 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 194 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100035 -2156.1894 -2156.1894 -348.17826 97.573729 -20.421483 -1121.687 -2156.1894 0 1100100 -2156.1948 -2156.1948 -4.6375012 -9.8379942 -2.9773278 -1.0971817 -2156.1948 0 1100200 -2156.195 -2156.195 -2.732536 -3.0377046 -11.542982 6.383079 -2156.195 0 1100300 -2156.195 -2156.195 0.28703246 -1.9149157 1.9126085 0.86340453 -2156.195 0 1100400 -2156.195 -2156.195 1.355736 -0.1622099 1.5839826 2.6454355 -2156.195 0 1100500 -2156.195 -2156.195 -0.083743734 -0.061881287 -0.11215748 -0.077192438 -2156.195 0 1100600 -2156.195 -2156.195 -0.0024439362 0.021752967 -0.00010612799 -0.028978647 -2156.195 0 1100700 -2156.195 -2156.195 -0.00031814201 -0.0011878695 -0.0049438159 0.0051772594 -2156.195 0 1100800 -2156.195 -2156.195 0.052000425 0.0224535 0.096790933 0.03675684 -2156.195 0 1100900 -2156.195 -2156.195 -8.8582484e-05 -7.2064335e-05 -0.00015542235 -3.8260765e-05 -2156.195 0 1101000 -2156.195 -2156.195 -5.4859967e-07 1.4661128e-06 -1.8941197e-06 -1.2177922e-06 -2156.195 0 1101032 -2156.195 -2156.195 -3.9795334e-06 -4.3164629e-06 -5.02906e-06 -2.5930773e-06 -2156.195 0 Loop time of 1.5433 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.18935173 -2156.19504642 -2156.19504642 Force two-norm initial, final = 4.30681 3.00375e-08 Force max component initial, final = 4.22472 1.89395e-08 Final line search alpha, max atom move = 1 1.89395e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 72.04 Neigh | 0.22972 | 0.22972 | 0.22972 | 0.0 | 14.88 Comm | 0.062648 | 0.062648 | 0.062648 | 0.0 | 4.06 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.06 Other | | 0.1379 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101032 -2156.5715 -2156.5715 -547.23748 154.80543 3.0509133 -1799.5688 -2156.5715 0 1101100 -2156.586 -2156.586 -8.6290224 8.8108038 -8.3823669 -26.315504 -2156.586 0 1101200 -2156.5863 -2156.5863 18.414371 36.133637 32.921232 -13.811754 -2156.5863 0 1101300 -2156.5863 -2156.5863 -1.6344004 -1.62068 -1.6309892 -1.6515319 -2156.5863 0 1101400 -2156.5863 -2156.5863 -0.55099071 -0.62187897 -1.3223518 0.2912586 -2156.5863 0 1101500 -2156.5864 -2156.5864 0.26498432 0.49100192 0.075166195 0.22878485 -2156.5864 0 1101600 -2156.5864 -2156.5864 -0.20317178 -0.62644814 0.19946592 -0.18253312 -2156.5864 0 1101700 -2156.5864 -2156.5864 -0.039651659 0.075340366 -0.18862908 -0.0056662672 -2156.5864 0 1101800 -2156.5864 -2156.5864 0.52644194 0.75449607 0.55042946 0.2744003 -2156.5864 0 1101900 -2156.5864 -2156.5864 -0.021863914 0.065543602 0.0021143917 -0.13324974 -2156.5864 0 1102000 -2156.5864 -2156.5864 -0.023109464 0.034191061 -0.072835723 -0.030683729 -2156.5864 0 1102100 -2156.5864 -2156.5864 -0.014687662 -0.012400814 -0.013833551 -0.017828623 -2156.5864 0 1102200 -2156.5864 -2156.5864 -0.0007156021 -0.00039344981 -0.00094752321 -0.00080583327 -2156.5864 0 1102300 -2156.5864 -2156.5864 7.8855184e-07 1.5308441e-06 7.3406849e-06 -6.5058735e-06 -2156.5864 0 1102347 -2156.5864 -2156.5864 -2.0821839e-07 2.3011109e-07 -1.3105841e-06 4.5581781e-07 -2156.5864 0 Loop time of 2.13645 on 1 procs for 1315 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 = -2156.57145592 -2156.58635022 -2156.58635022 Force two-norm initial, final = 6.9073 5.32829e-09 Force max component initial, final = 6.77712 4.93481e-09 Final line search alpha, max atom move = 1 4.93481e-09 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 73.95 Neigh | 0.27052 | 0.27052 | 0.27052 | 0.0 | 12.66 Comm | 0.097697 | 0.097697 | 0.097697 | 0.0 | 4.57 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.06 Other | | 0.1867 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 298 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102347 -2157.1073 -2157.1073 -787.57619 183.13905 -41.923301 -2503.9443 -2157.1073 0 1102400 -2157.1349 -2157.1349 -407.35292 -357.84482 -153.65624 -710.55771 -2157.1349 0 1102500 -2157.1362 -2157.1362 45.462447 0.17136596 89.912648 46.303326 -2157.1362 0 1102600 -2157.1363 -2157.1363 2.7269418 0.61775276 9.8039419 -2.2408692 -2157.1363 0 1102700 -2157.1363 -2157.1363 0.25915673 0.85181398 -0.58511846 0.51077466 -2157.1363 0 1102800 -2157.1363 -2157.1363 0.1956135 0.34658138 0.14588423 0.094374898 -2157.1363 0 1102900 -2157.1363 -2157.1363 -0.26180467 -0.80004898 0.38689692 -0.37226196 -2157.1363 0 1102903 -2157.1363 -2157.1363 0.12181586 0.2586508 -0.12218928 0.22898607 -2157.1363 0 Loop time of 0.93143 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.10732917 -2157.13626733 -2157.13626733 Force two-norm initial, final = 9.59869 0.00143675 Force max component initial, final = 9.42807 0.000973623 Final line search alpha, max atom move = 1 0.000973623 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60478 | 0.60478 | 0.60478 | 0.0 | 64.93 Neigh | 0.213 | 0.213 | 0.213 | 0.0 | 22.87 Comm | 0.039485 | 0.039485 | 0.039485 | 0.0 | 4.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.07352 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 238 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102903 -2157.8049 -2157.8049 -982.56169 233.14254 -21.884464 -3158.9431 -2157.8049 0 1103000 -2157.8513 -2157.8513 34.604146 55.336581 27.417177 21.05868 -2157.8513 0 1103100 -2157.8521 -2157.8521 -2.2599634 -1.0140329 -1.9451488 -3.8207084 -2157.8521 0 1103200 -2157.8521 -2157.8521 -2.5135806 0.09021022 -4.3858331 -3.245119 -2157.8521 0 1103300 -2157.8521 -2157.8521 -8.4177357 -7.3720048 -13.33163 -4.5495724 -2157.8521 0 1103400 -2157.8521 -2157.8521 -1.5294367 -3.2548579 -2.5296977 1.1962457 -2157.8521 0 1103500 -2157.8521 -2157.8521 -0.098935577 -0.099377396 -0.11386257 -0.083566769 -2157.8521 0 1103600 -2157.8521 -2157.8521 -0.009279873 0.0098880019 -0.023733114 -0.013994507 -2157.8521 0 1103700 -2157.8521 -2157.8521 -1.51525e-05 -1.236388e-06 -2.5420431e-05 -1.8800682e-05 -2157.8521 0 1103800 -2157.8521 -2157.8521 -2.734304e-07 2.7920684e-07 -2.6621968e-06 1.5626988e-06 -2157.8521 0 1103820 -2157.8521 -2157.8521 -6.0213522e-08 -3.2075636e-07 4.4211157e-07 -3.0199577e-07 -2157.8521 0 Loop time of 1.77203 on 1 procs for 917 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 = -2157.80488396 -2157.85213569 -2157.85213569 Force two-norm initial, final = 12.1092 3.30143e-09 Force max component initial, final = 11.8912 1.66376e-09 Final line search alpha, max atom move = 1 1.66376e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 67.62 Neigh | 0.33857 | 0.33857 | 0.33857 | 0.0 | 19.11 Comm | 0.078006 | 0.078006 | 0.078006 | 0.0 | 4.40 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.05 Other | | 0.156 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 359 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103820 -2158.6736 -2158.6736 -1198.5782 234.46316 -7.66019 -3822.5377 -2158.6736 0 1103900 -2158.7408 -2158.7408 -12.415785 -25.742859 151.54608 -163.05058 -2158.7408 0 1104000 -2158.7439 -2158.7439 -22.835051 46.092553 -76.585561 -38.012146 -2158.7439 0 1104100 -2158.7441 -2158.7441 0.039706277 -1.0682681 1.4608093 -0.27342235 -2158.7441 0 1104200 -2158.7442 -2158.7442 -0.95056079 -0.92198931 -1.3099218 -0.61977121 -2158.7442 0 1104300 -2158.7442 -2158.7442 0.10340791 -0.2319635 0.21148174 0.33070548 -2158.7442 0 1104400 -2158.7442 -2158.7442 0.075364179 0.14547975 0.090814635 -0.010201844 -2158.7442 0 1104500 -2158.7442 -2158.7442 0.00069122597 0.013493062 0.14614614 -0.15756553 -2158.7442 0 1104540 -2158.7442 -2158.7442 -0.20982265 -0.25390316 -0.28379584 -0.091768946 -2158.7442 0 Loop time of 1.35382 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 = -2158.67355158 -2158.74415232 -2158.74415232 Force two-norm initial, final = 14.6388 0.00149488 Force max component initial, final = 14.3846 0.00106757 Final line search alpha, max atom move = 1 0.00106757 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80621 | 0.80621 | 0.80621 | 0.0 | 59.55 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 28.39 Comm | 0.060347 | 0.060347 | 0.060347 | 0.0 | 4.46 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.102 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104540 -2159.7233 -2159.7233 -1411.2588 229.64561 -2.8499709 -4460.5721 -2159.7233 0 1104600 -2159.8168 -2159.8168 92.728732 -171.51533 313.4152 136.28632 -2159.8168 0 1104700 -2159.8213 -2159.8213 3.7866666 11.902639 -12.439903 11.897264 -2159.8213 0 1104800 -2159.8218 -2159.8218 2.7570011 0.38952876 3.1391416 4.7423329 -2159.8218 0 1104900 -2159.8218 -2159.8218 0.33377693 0.90480401 -0.26852662 0.3650534 -2159.8218 0 1105000 -2159.8218 -2159.8218 -0.399986 -0.47276923 -1.5227194 0.79553066 -2159.8218 0 1105100 -2159.8218 -2159.8218 -0.29597526 0.16681617 -0.67480918 -0.37993276 -2159.8218 0 1105200 -2159.8218 -2159.8218 0.17177933 0.36967649 0.034703296 0.1109582 -2159.8218 0 1105300 -2159.8218 -2159.8218 0.00053111742 4.8560066e-05 -0.00034268213 0.0018874743 -2159.8218 0 1105365 -2159.8218 -2159.8218 -0.0010061976 -0.0015426012 -0.00028445401 -0.0011915377 -2159.8218 0 Loop time of 1.49753 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.72333463 -2159.82184516 -2159.82184516 Force two-norm initial, final = 17.0721 7.46334e-06 Force max component initial, final = 16.7789 5.79967e-06 Final line search alpha, max atom move = 1 5.79967e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92698 | 0.92698 | 0.92698 | 0.0 | 61.90 Neigh | 0.38664 | 0.38664 | 0.38664 | 0.0 | 25.82 Comm | 0.065848 | 0.065848 | 0.065848 | 0.0 | 4.40 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.117 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 410 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105365 -2160.962 -2160.962 -1635.2107 170.68167 3.9797529 -5080.2937 -2160.962 0 1105400 -2161.0817 -2161.0817 72.057031 -2.9139026 126.84684 92.238151 -2161.0817 0 1105500 -2161.0917 -2161.0917 4.5268537 -50.191497 -10.917494 74.689552 -2161.0917 0 1105600 -2161.0925 -2161.0925 5.2614683 34.268198 12.825804 -31.309596 -2161.0925 0 1105700 -2161.0927 -2161.0927 -6.4745577 -0.37880548 -2.5556767 -16.489191 -2161.0927 0 1105800 -2161.0927 -2161.0927 9.4585332 17.692916 1.9641184 8.7185648 -2161.0927 0 1105900 -2161.0927 -2161.0927 -0.17100126 2.5629814 -1.7293923 -1.3465929 -2161.0927 0 1106000 -2161.0927 -2161.0927 -0.40937117 0.51553864 1.1611741 -2.9048262 -2161.0927 0 1106100 -2161.0927 -2161.0927 -0.53105449 -1.024742 0.081243874 -0.64966537 -2161.0927 0 1106180 -2161.0927 -2161.0927 -0.014141379 -0.065049969 -0.0059753598 0.028601192 -2161.0927 0 Loop time of 1.59849 on 1 procs for 815 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 = -2160.96198561 -2161.09270472 -2161.09270472 Force two-norm initial, final = 19.4272 0.000385025 Force max component initial, final = 19.1013 0.000244434 Final line search alpha, max atom move = 1 0.000244434 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94814 | 0.94814 | 0.94814 | 0.0 | 59.31 Neigh | 0.46017 | 0.46017 | 0.46017 | 0.0 | 28.79 Comm | 0.070164 | 0.070164 | 0.070164 | 0.0 | 4.39 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.06 Other | | 0.1189 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 490 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106180 -2162.3929 -2162.3929 -1850.2524 80.492702 32.383981 -5663.6338 -2162.3929 0 1106200 -2162.5333 -2162.5333 -176.51783 -223.8535 -393.73092 88.030933 -2162.5333 0 1106300 -2162.5564 -2162.5564 -16.302248 213.80012 -184.09722 -78.609642 -2162.5564 0 1106400 -2162.5583 -2162.5583 -55.740469 -111.79286 -43.697025 -11.731524 -2162.5583 0 1106500 -2162.5584 -2162.5584 3.5243198 2.8320274 20.12749 -12.386558 -2162.5584 0 1106600 -2162.5584 -2162.5584 3.136273 4.2157879 -3.5671281 8.7601591 -2162.5584 0 1106700 -2162.5584 -2162.5584 -6.571939 -11.630903 0.51203551 -8.5969491 -2162.5584 0 1106800 -2162.5584 -2162.5584 -1.1780649 -1.3682216 0.31191694 -2.47789 -2162.5584 0 1106900 -2162.5584 -2162.5584 0.073316324 -0.39165802 0.78433859 -0.1727316 -2162.5584 0 1107000 -2162.5584 -2162.5584 0.03491006 0.019018426 0.040552613 0.045159141 -2162.5584 0 1107100 -2162.5584 -2162.5584 0.033353782 0.04583944 0.048215863 0.0060060421 -2162.5584 0 1107200 -2162.5584 -2162.5584 -0.011941107 -0.012181861 -0.0067187293 -0.016922731 -2162.5584 0 1107237 -2162.5584 -2162.5584 -0.0028215313 -0.0024946161 -0.0026121417 -0.0033578361 -2162.5584 0 Loop time of 2.02161 on 1 procs for 1057 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 = -2162.39291154 -2162.55842317 -2162.55842317 Force two-norm initial, final = 21.6434 1.87397e-05 Force max component initial, final = 21.2834 1.26187e-05 Final line search alpha, max atom move = 1 1.26187e-05 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 61.89 Neigh | 0.52171 | 0.52171 | 0.52171 | 0.0 | 25.81 Comm | 0.085657 | 0.085657 | 0.085657 | 0.0 | 4.24 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.06 Other | | 0.1618 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 512 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107237 -2164.0062 -2164.0062 -2021.8051 -52.169207 82.201967 -6095.4481 -2164.0062 0 1107300 -2164.1909 -2164.1909 -302.18287 -1059.7395 426.32878 -273.13792 -2164.1909 0 1107400 -2164.2033 -2164.2033 -10.335907 -8.5866114 -12.584272 -9.8368368 -2164.2033 0 1107500 -2164.2038 -2164.2038 -1.1729669 -1.2667245 -1.1889501 -1.0632261 -2164.2038 0 1107600 -2164.2038 -2164.2038 0.46908343 0.82360058 0.16448629 0.41916341 -2164.2038 0 1107700 -2164.2038 -2164.2038 20.235849 18.779108 29.77363 12.154809 -2164.2038 0 1107800 -2164.2038 -2164.2038 0.17204172 0.45663687 -0.13655 0.19603828 -2164.2038 0 1107900 -2164.2038 -2164.2038 0.076419328 -0.071297528 0.25364 0.046915512 -2164.2038 0 1108000 -2164.2038 -2164.2038 -0.22769806 -0.22087096 -0.31384378 -0.14837943 -2164.2038 0 1108100 -2164.2038 -2164.2038 0.011291454 0.048155667 0.026227292 -0.040508599 -2164.2038 0 1108200 -2164.2038 -2164.2038 0.0073180651 -0.0058558994 0.014480599 0.013329496 -2164.2038 0 1108268 -2164.2038 -2164.2038 0.0056815053 -0.011219352 0.039073187 -0.010809319 -2164.2038 0 Loop time of 1.80338 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.0062157 -2164.20384683 -2164.20384683 Force two-norm initial, final = 23.2953 0.000195616 Force max component initial, final = 22.8927 0.000146666 Final line search alpha, max atom move = 1 0.000146666 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 63.12 Neigh | 0.44441 | 0.44441 | 0.44441 | 0.0 | 24.64 Comm | 0.077943 | 0.077943 | 0.077943 | 0.0 | 4.32 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.06 Other | | 0.1414 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 468 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108268 -2165.7655 -2165.7655 -2150.4161 -249.64291 166.16844 -6367.774 -2165.7655 0 1108300 -2165.968 -2165.968 -276.63211 162.67005 -1405.3391 412.77269 -2165.968 0 1108400 -2165.9844 -2165.9844 316.77796 224.85383 167.50791 557.97216 -2165.9844 0 1108500 -2165.9865 -2165.9865 3.6293625 3.2311429 2.7313174 4.9256273 -2165.9865 0 1108600 -2165.9865 -2165.9865 -7.4397148 -13.734051 -14.50542 5.9203262 -2165.9865 0 1108700 -2165.9865 -2165.9865 5.9511105 6.6056431 7.5068348 3.7408536 -2165.9865 0 1108800 -2165.9865 -2165.9865 0.44737686 0.33982977 1.9881772 -0.98587638 -2165.9865 0 1108900 -2165.9865 -2165.9865 0.0081071931 0.37950572 -0.4854895 0.13030535 -2165.9865 0 1109000 -2165.9865 -2165.9865 0.004026741 0.015645293 0.011125364 -0.014690434 -2165.9865 0 1109055 -2165.9865 -2165.9865 -0.056601583 -0.082441294 -0.039616612 -0.047746844 -2165.9865 0 Loop time of 1.61551 on 1 procs for 787 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 = -2165.76554481 -2165.98654281 -2165.98654281 Force two-norm initial, final = 24.3581 0.000451711 Force max component initial, final = 23.9007 0.0003092 Final line search alpha, max atom move = 1 0.0003092 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94705 | 0.94705 | 0.94705 | 0.0 | 58.62 Neigh | 0.47414 | 0.47414 | 0.47414 | 0.0 | 29.35 Comm | 0.070802 | 0.070802 | 0.070802 | 0.0 | 4.38 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1224 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 487 Dangerous builds = 362 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109055 -2167.5952 -2167.5952 -2203.8294 -514.97401 268.97005 -6365.4842 -2167.5952 0 1109100 -2167.8054 -2167.8054 -176.53335 -69.494799 53.705836 -513.8111 -2167.8054 0 1109200 -2167.8188 -2167.8188 -5.1544168 -4.3490071 -7.7071113 -3.4071321 -2167.8188 0 1109300 -2167.8196 -2167.8196 -12.153532 -23.96037 -28.621032 16.120807 -2167.8196 0 1109400 -2167.8197 -2167.8197 -0.073109503 -0.028905148 1.4771775 -1.6676008 -2167.8197 0 1109500 -2167.8197 -2167.8197 -0.06589104 -0.037506195 -0.11927503 -0.040891898 -2167.8197 0 1109600 -2167.8197 -2167.8197 0.00035211026 0.0029959233 -0.0028897803 0.00095018772 -2167.8197 0 1109700 -2167.8197 -2167.8197 7.6880437e-06 -2.9537585e-05 2.6083003e-05 2.6518713e-05 -2167.8197 0 1109747 -2167.8197 -2167.8197 -5.6294991e-06 -4.6772678e-06 -4.3512954e-06 -7.8599341e-06 -2167.8197 0 Loop time of 1.22853 on 1 procs for 692 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 = -2167.59520442 -2167.81968565 -2167.81968565 Force two-norm initial, final = 24.4184 5.25911e-08 Force max component initial, final = 23.8769 2.94854e-08 Final line search alpha, max atom move = 1 2.94854e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80461 | 0.80461 | 0.80461 | 0.0 | 65.49 Neigh | 0.2734 | 0.2734 | 0.2734 | 0.0 | 22.25 Comm | 0.05085 | 0.05085 | 0.05085 | 0.0 | 4.14 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.0988 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 301 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109747 -2169.3591 -2169.3591 -2065.4058 -827.13794 505.41763 -5874.4972 -2169.3591 0 1109800 -2169.5437 -2169.5437 7.8468727 16.277739 -50.511249 57.774128 -2169.5437 0 1109900 -2169.5547 -2169.5547 -3.2449733 -4.4113562 -4.9148892 -0.40867473 -2169.5547 0 1110000 -2169.555 -2169.555 -1.1577833 0.74803237 -7.2998031 3.0784209 -2169.555 0 1110100 -2169.555 -2169.555 7.5608313 10.255854 8.6670206 3.7596193 -2169.555 0 1110200 -2169.555 -2169.555 -0.57720308 -0.36184027 -0.19796438 -1.1718046 -2169.555 0 1110300 -2169.555 -2169.555 -0.14589289 -0.21362937 0.076754116 -0.30080341 -2169.555 0 1110400 -2169.555 -2169.555 0.026507752 0.10503673 -0.32390779 0.29839432 -2169.555 0 1110500 -2169.555 -2169.555 0.011011911 -0.010235977 0.044870076 -0.001598366 -2169.555 0 1110600 -2169.555 -2169.555 0.0029598803 0.013668866 0.0021524314 -0.0069416567 -2169.555 0 1110700 -2169.555 -2169.555 0.00019192108 0.000333119 5.9374323e-05 0.00018326991 -2169.555 0 1110800 -2169.555 -2169.555 1.0469936e-05 -8.1467763e-07 2.1559592e-05 1.0664893e-05 -2169.555 0 1110900 -2169.555 -2169.555 1.207224e-07 1.2366409e-07 4.1060517e-08 1.9744259e-07 -2169.555 0 1110970 -2169.555 -2169.555 -4.9463511e-08 -6.5909535e-08 -3.5921095e-08 -4.6559903e-08 -2169.555 0 Loop time of 2.34926 on 1 procs for 1223 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 = -2169.35905348 -2169.55500258 -2169.55500258 Force two-norm initial, final = 22.7409 4.02825e-10 Force max component initial, final = 22.0216 2.46917e-10 Final line search alpha, max atom move = 1 2.46917e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6053 | 1.6053 | 1.6053 | 0.0 | 68.33 Neigh | 0.43353 | 0.43353 | 0.43353 | 0.0 | 18.45 Comm | 0.096716 | 0.096716 | 0.096716 | 0.0 | 4.12 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.06 Other | | 0.2121 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 435 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110970 -2170.8608 -2170.8608 -1771.044 -1178.2342 758.82018 -4893.7179 -2170.8608 0 1111000 -2170.9817 -2170.9817 -18.060802 -53.370919 37.386556 -38.198043 -2170.9817 0 1111100 -2170.9925 -2170.9925 -33.453784 -32.500168 -28.307675 -39.55351 -2170.9925 0 1111200 -2170.9934 -2170.9934 -8.6111843 -7.1389748 -21.38978 2.6952023 -2170.9934 0 1111300 -2170.9935 -2170.9935 6.8951497 -1.3635504 0.34501481 21.703985 -2170.9935 0 1111400 -2170.9935 -2170.9935 -3.3105453 -0.60205288 -5.7710149 -3.5585681 -2170.9935 0 1111500 -2170.9935 -2170.9935 7.5152729 7.7088132 10.311147 4.5258585 -2170.9935 0 1111600 -2170.9936 -2170.9936 -0.37794639 -0.007802313 -0.84455275 -0.28148412 -2170.9936 0 1111700 -2170.9936 -2170.9936 -0.13778285 -0.23740505 -0.1106256 -0.065317883 -2170.9936 0 1111800 -2170.9936 -2170.9936 -0.12588379 0.030165352 -0.12604215 -0.28177458 -2170.9936 0 1111900 -2170.9936 -2170.9936 0.086863598 -0.33110092 0.15911166 0.43258006 -2170.9936 0 1112000 -2170.9936 -2170.9936 -0.037251226 0.0099453549 -0.27078784 0.14908881 -2170.9936 0 1112100 -2170.9936 -2170.9936 0.0028108386 -0.18750263 0.12141837 0.074516769 -2170.9936 0 1112200 -2170.9936 -2170.9936 -0.0068765283 -0.025880143 0.015007846 -0.0097572878 -2170.9936 0 1112300 -2170.9936 -2170.9936 -0.0027973053 0.0003944355 -0.0035978595 -0.0051884919 -2170.9936 0 1112400 -2170.9936 -2170.9936 5.8649649e-05 -0.00059395774 0.00042600555 0.00034390114 -2170.9936 0 1112500 -2170.9936 -2170.9936 5.6213405e-08 -7.3894522e-07 6.708202e-07 2.3676524e-07 -2170.9936 0 1112600 -2170.9936 -2170.9936 3.9466139e-08 5.5252685e-09 7.6399433e-08 3.6473717e-08 -2170.9936 0 1112654 -2170.9936 -2170.9936 -1.2412546e-07 -1.2577245e-07 -1.5495428e-07 -9.1649658e-08 -2170.9936 0 Loop time of 2.75911 on 1 procs for 1684 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 = -2170.86077899 -2170.99355166 -2170.99355166 Force two-norm initial, final = 19.4171 8.37766e-10 Force max component initial, final = 18.3347 5.80217e-10 Final line search alpha, max atom move = 1 5.80217e-10 Iterations, force evaluations = 1684 3368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9172 | 1.9172 | 1.9172 | 0.0 | 69.48 Neigh | 0.48758 | 0.48758 | 0.48758 | 0.0 | 17.67 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 4.09 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.06 Other | | 0.2392 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 498 Dangerous builds = 331 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112654 -2171.8808 -2171.8808 -1233.897 -1548.1914 1103.878 -3257.3775 -2171.8808 0 1112700 -2171.9348 -2171.9348 -176.12102 -68.901956 81.118609 -540.57972 -2171.9348 0 1112800 -2171.9387 -2171.9387 -35.711538 -122.96688 -30.506228 46.338496 -2171.9387 0 1112900 -2171.9389 -2171.9389 5.4909306 3.9659015 2.7247133 9.7821771 -2171.9389 0 1113000 -2171.9389 -2171.9389 1.4368354 2.883262 1.2273193 0.19992492 -2171.9389 0 1113100 -2171.9389 -2171.9389 0.22675041 0.16017816 0.16848581 0.35158724 -2171.9389 0 1113200 -2171.9389 -2171.9389 0.013471395 -0.17823144 -0.12150222 0.34014784 -2171.9389 0 1113300 -2171.9389 -2171.9389 -0.012736072 -0.017834516 -0.012781235 -0.0075924651 -2171.9389 0 1113400 -2171.9389 -2171.9389 1.1989522e-06 -7.1937542e-06 9.3290207e-06 1.4615901e-06 -2171.9389 0 1113500 -2171.9389 -2171.9389 -1.6362026e-08 6.7371872e-08 4.487536e-08 -1.6133331e-07 -2171.9389 0 1113584 -2171.9389 -2171.9389 -2.5457016e-08 -3.8357171e-08 -3.9645342e-10 -3.7617425e-08 -2171.9389 0 Loop time of 1.5538 on 1 procs for 930 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 = -2171.88078324 -2171.93889927 -2171.93889927 Force two-norm initial, final = 14.3349 2.05864e-10 Force max component initial, final = 12.1987 1.43625e-10 Final line search alpha, max atom move = 1 1.43625e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 66.71 Neigh | 0.32285 | 0.32285 | 0.32285 | 0.0 | 20.78 Comm | 0.065165 | 0.065165 | 0.065165 | 0.0 | 4.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.128 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 342 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113584 -2172.2805 -2172.2805 -448.69403 -1591.5354 1444.1202 -1198.6669 -2172.2805 0 1113600 -2172.2882 -2172.2882 53.297028 138.19277 88.668919 -66.970604 -2172.2882 0 1113700 -2172.2896 -2172.2896 2.5875155 -0.13804035 6.3630813 1.5375055 -2172.2896 0 1113800 -2172.2897 -2172.2897 -0.68469711 -0.66479445 -0.93490439 -0.45439249 -2172.2897 0 1113900 -2172.2897 -2172.2897 0.20890596 0.46864902 0.27525555 -0.11718669 -2172.2897 0 1114000 -2172.2897 -2172.2897 1.8206657 0.66518028 2.3725798 2.424237 -2172.2897 0 1114100 -2172.2897 -2172.2897 -0.0071850208 0.099297386 -0.024679279 -0.096173169 -2172.2897 0 1114200 -2172.2897 -2172.2897 -0.00070069963 -0.0029198762 0.0004883198 0.00032945751 -2172.2897 0 1114300 -2172.2897 -2172.2897 3.160138e-07 9.2138689e-07 6.5103087e-07 -6.2437636e-07 -2172.2897 0 1114400 -2172.2897 -2172.2897 -8.1144325e-08 -3.175684e-08 -1.0586185e-07 -1.0581428e-07 -2172.2897 0 1114403 -2172.2897 -2172.2897 1.9916955e-08 5.392209e-08 1.8188743e-07 -1.7605866e-07 -2172.2897 0 Loop time of 1.47142 on 1 procs for 819 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 = -2172.28052496 -2172.28965776 -2172.28965776 Force two-norm initial, final = 9.25897 1.15321e-09 Force max component initial, final = 5.95851 6.80715e-10 Final line search alpha, max atom move = 1 6.80715e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9723 | 0.9723 | 0.9723 | 0.0 | 66.08 Neigh | 0.30861 | 0.30861 | 0.30861 | 0.0 | 20.97 Comm | 0.068853 | 0.068853 | 0.068853 | 0.0 | 4.68 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1205 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48465 ave 48465 max 48465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48465 Ave neighs/atom = 417.802 Neighbor list builds = 286 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114403 -2172.098 -2172.098 249.53734 -1577.4306 1650.7149 675.32765 -2172.098 0 1114500 -2172.1019 -2172.1019 -0.74775663 0.13517346 -6.9600524 4.5816091 -2172.1019 0 1114600 -2172.1019 -2172.1019 0.20661478 -0.51208203 0.72053304 0.41139332 -2172.1019 0 1114700 -2172.1019 -2172.1019 -0.069094119 -0.68160991 -0.072818191 0.54714574 -2172.1019 0 1114800 -2172.1019 -2172.1019 -2.4428617 -4.1629233 1.4547931 -4.6204548 -2172.1019 0 1114900 -2172.1019 -2172.1019 0.02702139 0.16874279 -0.25707064 0.16939202 -2172.1019 0 1115000 -2172.1019 -2172.1019 0.00058892429 0.00031070176 0.00095691606 0.00049915505 -2172.1019 0 1115029 -2172.1019 -2172.1019 -0.0049531836 -0.0081697726 -0.0014814292 -0.0052083491 -2172.1019 0 Loop time of 1.05084 on 1 procs for 626 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 = -2172.09799468 -2172.10192255 -2172.10192255 Force two-norm initial, final = 8.92863 3.67659e-05 Force max component initial, final = 6.17946 3.05936e-05 Final line search alpha, max atom move = 1 3.05936e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70868 | 0.70868 | 0.70868 | 0.0 | 67.44 Neigh | 0.20888 | 0.20888 | 0.20888 | 0.0 | 19.88 Comm | 0.04414 | 0.04414 | 0.04414 | 0.0 | 4.20 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.07 Other | | 0.08828 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48441 ave 48441 max 48441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48441 Ave neighs/atom = 417.595 Neighbor list builds = 220 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115029 -2171.5253 -2171.5253 762.32759 -1422.8027 1691.1801 2018.6053 -2171.5253 0 1115100 -2171.5464 -2171.5464 -10.265451 -10.345611 18.086139 -38.536881 -2171.5464 0 1115200 -2171.5468 -2171.5468 0.70408047 -3.2025113 1.8029513 3.5118014 -2171.5468 0 1115300 -2171.5468 -2171.5468 -0.55508022 -1.2924198 0.3719192 -0.74474007 -2171.5468 0 1115400 -2171.5468 -2171.5468 0.54165625 0.38957324 0.64930789 0.58608762 -2171.5468 0 1115500 -2171.5468 -2171.5468 0.068055548 0.17069034 -0.026980227 0.060456531 -2171.5468 0 1115600 -2171.5468 -2171.5468 -0.086340298 -0.19885731 -0.025265361 -0.034898222 -2171.5468 0 1115615 -2171.5468 -2171.5468 0.064574257 0.056862229 0.065985325 0.070875217 -2171.5468 0 Loop time of 0.983021 on 1 procs for 586 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 = -2171.5252722 -2171.54683739 -2171.54683739 Force two-norm initial, final = 11.3136 0.000464281 Force max component initial, final = 7.55705 0.000265323 Final line search alpha, max atom move = 1 0.000265323 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64633 | 0.64633 | 0.64633 | 0.0 | 65.75 Neigh | 0.21514 | 0.21514 | 0.21514 | 0.0 | 21.89 Comm | 0.041627 | 0.041627 | 0.041627 | 0.0 | 4.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.07921 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 234 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115615 -2170.7834 -2170.7834 1069.5064 -1152.613 1607.1982 2753.9341 -2170.7834 0 1115700 -2170.8189 -2170.8189 -303.18448 -374.62883 -235.41046 -299.51414 -2170.8189 0 1115800 -2170.8199 -2170.8199 -3.0904764 -2.7067364 6.4157117 -12.980405 -2170.8199 0 1115900 -2170.82 -2170.82 -0.78726634 -1.1347653 0.4769343 -1.703968 -2170.82 0 1116000 -2170.82 -2170.82 -0.12131652 0.77400997 -2.8120605 1.6741009 -2170.82 0 1116100 -2170.82 -2170.82 -0.0030802349 -0.096771634 -0.0010951274 0.088626057 -2170.82 0 1116200 -2170.82 -2170.82 0.09272864 0.2132002 0.073239549 -0.0082538257 -2170.82 0 1116300 -2170.82 -2170.82 -0.014787397 0.0062415081 -0.026112755 -0.024490945 -2170.82 0 1116400 -2170.82 -2170.82 0.016765352 -0.07050969 0.071815227 0.048990519 -2170.82 0 1116500 -2170.82 -2170.82 0.0044854316 0.011474718 0.0020709006 -8.9323752e-05 -2170.82 0 1116600 -2170.82 -2170.82 0.00054648279 0.0022652761 0.00080111026 -0.001426938 -2170.82 0 1116700 -2170.82 -2170.82 3.3629506e-05 0.00010997334 -7.7869157e-05 6.8784338e-05 -2170.82 0 1116800 -2170.82 -2170.82 2.9790145e-07 -1.7467876e-06 6.4258804e-07 1.997904e-06 -2170.82 0 1116900 -2170.82 -2170.82 9.8404336e-08 4.5443367e-07 2.562909e-07 -4.1551157e-07 -2170.82 0 Loop time of 2.30518 on 1 procs for 1285 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 = -2170.78344857 -2170.82000325 -2170.82000325 Force two-norm initial, final = 12.8637 2.50677e-09 Force max component initial, final = 10.3116 1.70225e-09 Final line search alpha, max atom move = 1 1.70225e-09 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 69.30 Neigh | 0.40849 | 0.40849 | 0.40849 | 0.0 | 17.72 Comm | 0.091298 | 0.091298 | 0.091298 | 0.0 | 3.96 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.07 Other | | 0.2061 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 344 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116900 -2170.0358 -2170.0358 1112.4139 -955.10908 1386.1948 2906.156 -2170.0358 0 1117000 -2170.0742 -2170.0742 -77.588677 -103.49629 -134.5969 5.3271541 -2170.0742 0 1117100 -2170.0747 -2170.0747 16.722549 -35.25522 16.738345 68.684521 -2170.0747 0 1117200 -2170.0747 -2170.0747 -0.66066865 -1.2569952 -0.14456255 -0.58044824 -2170.0747 0 1117300 -2170.0747 -2170.0747 -1.3640446 -0.74223284 -2.2973026 -1.0525983 -2170.0747 0 1117367 -2170.0747 -2170.0747 -0.0504656 0.15763034 -0.25544571 -0.053581435 -2170.0747 0 Loop time of 1.20463 on 1 procs for 467 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 = -2170.03584337 -2170.0747335 -2170.0747335 Force two-norm initial, final = 12.7588 0.00125971 Force max component initial, final = 10.884 0.00095682 Final line search alpha, max atom move = 1 0.00095682 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72826 | 0.72826 | 0.72826 | 0.0 | 60.45 Neigh | 0.32673 | 0.32673 | 0.32673 | 0.0 | 27.12 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 3.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.05 Other | | 0.1044 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 Neighbor list builds = 300 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117367 -2169.3802 -2169.3802 940.61529 -757.83888 1080.3688 2499.3159 -2169.3802 0 1117400 -2169.4077 -2169.4077 136.14888 149.54942 186.73389 72.163334 -2169.4077 0 1117500 -2169.4102 -2169.4102 -22.220864 -25.754512 -31.542998 -9.3650826 -2169.4102 0 1117600 -2169.4102 -2169.4102 -10.2715 -11.456313 -18.946964 -0.41122337 -2169.4102 0 1117700 -2169.4103 -2169.4103 -5.1232425 0.26528681 -14.470837 -1.1641776 -2169.4103 0 1117800 -2169.4103 -2169.4103 -0.41071181 -1.2100896 0.7378786 -0.75992446 -2169.4103 0 1117900 -2169.4103 -2169.4103 0.0075200432 0.022029993 -0.067952506 0.068482643 -2169.4103 0 1118000 -2169.4103 -2169.4103 -0.0094795003 -0.12972208 0.12600975 -0.024726168 -2169.4103 0 1118100 -2169.4103 -2169.4103 0.0088465472 -0.051117181 0.082827028 -0.0051702058 -2169.4103 0 1118200 -2169.4103 -2169.4103 0.00044540751 -0.00038893125 0.0010206172 0.0007045366 -2169.4103 0 1118300 -2169.4103 -2169.4103 1.6402582e-05 -8.092455e-05 8.2482873e-05 4.7649424e-05 -2169.4103 0 1118400 -2169.4103 -2169.4103 1.7149425e-07 -1.9347433e-06 8.0457047e-08 2.368769e-06 -2169.4103 0 1118402 -2169.4103 -2169.4103 1.2057097e-07 4.9730233e-08 2.8048772e-07 3.1494952e-08 -2169.4103 0 Loop time of 1.86537 on 1 procs for 1035 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 = -2169.38016063 -2169.4102553 -2169.4102553 Force two-norm initial, final = 10.7563 1.56415e-09 Force max component initial, final = 9.36255 1.05088e-09 Final line search alpha, max atom move = 1 1.05088e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 69.21 Neigh | 0.32122 | 0.32122 | 0.32122 | 0.0 | 17.22 Comm | 0.074749 | 0.074749 | 0.074749 | 0.0 | 4.01 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.07 Other | | 0.1768 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 328 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118402 -2168.8652 -2168.8652 743.811 -542.96151 796.52953 1977.865 -2168.8652 0 1118500 -2168.8837 -2168.8837 -38.045554 -47.211916 -34.093317 -32.831428 -2168.8837 0 1118600 -2168.884 -2168.884 11.613884 -65.637626 60.426729 40.05255 -2168.884 0 1118700 -2168.884 -2168.884 -5.9711908 -3.6159806 -7.3990472 -6.8985446 -2168.884 0 1118800 -2168.884 -2168.884 -1.9183733 -2.3681906 -2.7776145 -0.60931472 -2168.884 0 1118900 -2168.884 -2168.884 0.027195845 -0.22295515 0.14358087 0.16096181 -2168.884 0 1119000 -2168.884 -2168.884 0.030353228 0.086141628 0.087174886 -0.08225683 -2168.884 0 1119100 -2168.884 -2168.884 -0.045039459 -0.024284374 -0.078681595 -0.032152408 -2168.884 0 1119200 -2168.884 -2168.884 0.041345068 0.20553826 -0.068546633 -0.012956422 -2168.884 0 1119300 -2168.884 -2168.884 0.031085904 0.050672775 0.050216863 -0.0076319261 -2168.884 0 1119400 -2168.884 -2168.884 0.044046091 0.023681858 0.078156753 0.030299662 -2168.884 0 1119480 -2168.884 -2168.884 0.0445508 -0.04172503 0.087902212 0.087475218 -2168.884 0 Loop time of 1.97127 on 1 procs for 1078 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 = -2168.86515429 -2168.88403858 -2168.88403858 Force two-norm initial, final = 8.37818 0.000495641 Force max component initial, final = 7.41071 0.000329398 Final line search alpha, max atom move = 1 0.000329398 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 67.20 Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 20.10 Comm | 0.080462 | 0.080462 | 0.080462 | 0.0 | 4.08 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.02 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.06 Other | | 0.1683 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 Neighbor list builds = 356 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119480 -2168.5216 -2168.5216 522.63224 -325.70368 534.89208 1358.7083 -2168.5216 0 1119500 -2168.529 -2168.529 -12.593809 47.393687 -50.255579 -34.919535 -2168.529 0 1119600 -2168.5303 -2168.5303 -1.4333926 -0.47906216 -0.05586633 -3.7652492 -2168.5303 0 1119700 -2168.5304 -2168.5304 8.1834041 9.8436494 12.840298 1.8662645 -2168.5304 0 1119800 -2168.5304 -2168.5304 0.29558136 -0.13849867 0.044996238 0.98024652 -2168.5304 0 1119900 -2168.5304 -2168.5304 -0.043807532 0.025516931 -0.030407218 -0.12653231 -2168.5304 0 1119919 -2168.5304 -2168.5304 0.10416385 -0.036652614 0.21819639 0.13094776 -2168.5304 0 Loop time of 0.888981 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.52164604 -2168.53037277 -2168.53037277 Force two-norm initial, final = 5.69547 0.000989081 Force max component initial, final = 5.0917 0.000817763 Final line search alpha, max atom move = 1 0.000817763 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51653 | 0.51653 | 0.51653 | 0.0 | 58.10 Neigh | 0.2654 | 0.2654 | 0.2654 | 0.0 | 29.85 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 4.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.05 Other | | 0.06692 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 Neighbor list builds = 266 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119919 -2168.3629 -2168.3629 224.83793 -174.75503 230.79445 618.47436 -2168.3629 0 1120000 -2168.3647 -2168.3647 -4.2604873 -1.3836019 -7.274893 -4.1229672 -2168.3647 0 1120100 -2168.3648 -2168.3648 0.98515063 -0.91388707 1.6238672 2.2454717 -2168.3648 0 1120200 -2168.3648 -2168.3648 0.86178815 0.35081421 1.3457469 0.88880331 -2168.3648 0 1120300 -2168.3648 -2168.3648 -0.1278112 0.35096758 -0.29677636 -0.43762482 -2168.3648 0 1120400 -2168.3648 -2168.3648 -0.035120901 -0.016643902 -0.087136063 -0.0015827368 -2168.3648 0 1120403 -2168.3648 -2168.3648 0.031625058 0.12247719 0.01192575 -0.039527764 -2168.3648 0 Loop time of 0.988073 on 1 procs for 484 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 = -2168.36288237 -2168.36478872 -2168.36478872 Force two-norm initial, final = 2.60193 0.000497978 Force max component initial, final = 2.31798 0.000459065 Final line search alpha, max atom move = 1 0.000459065 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59419 | 0.59419 | 0.59419 | 0.0 | 60.14 Neigh | 0.2715 | 0.2715 | 0.2715 | 0.0 | 27.48 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 4.36 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.07859 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48361 ave 48361 max 48361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48361 Ave neighs/atom = 416.905 Neighbor list builds = 256 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120403 -2168.3924 -2168.3924 -43.583139 5.1167406 -37.951114 -97.915044 -2168.3924 0 1120500 -2168.3924 -2168.3924 -2.2505943 0.32465338 -2.6600369 -4.4163994 -2168.3924 0 1120600 -2168.3924 -2168.3924 -0.27557876 -0.82820471 -0.25196993 0.25343836 -2168.3924 0 1120700 -2168.3924 -2168.3924 -0.028371319 -0.079170952 0.010683583 -0.016626588 -2168.3924 0 1120800 -2168.3924 -2168.3924 -0.033125718 -0.047659034 -0.0025879494 -0.049130172 -2168.3924 0 1120900 -2168.3924 -2168.3924 -0.017804552 -0.033882478 -0.0049419787 -0.014589199 -2168.3924 0 1121000 -2168.3924 -2168.3924 -0.0089508163 0.007940478 5.4260127e-05 -0.034847187 -2168.3924 0 1121100 -2168.3924 -2168.3924 -0.0080515057 -0.0098622928 -0.0072525801 -0.0070396443 -2168.3924 0 1121137 -2168.3924 -2168.3924 -5.8782708e-05 -7.936928e-05 -0.0026346981 0.0025377192 -2168.3924 0 Loop time of 1.30765 on 1 procs for 734 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 = -2168.39235143 -2168.39239349 -2168.39239349 Force two-norm initial, final = 0.399601 1.37769e-05 Force max component initial, final = 0.366995 9.87502e-06 Final line search alpha, max atom move = 1 9.87502e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94328 | 0.94328 | 0.94328 | 0.0 | 72.14 Neigh | 0.18342 | 0.18342 | 0.18342 | 0.0 | 14.03 Comm | 0.052136 | 0.052136 | 0.052136 | 0.0 | 3.99 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.1278 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 168 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121137 -2168.6091 -2168.6091 -309.06753 181.73259 -301.04654 -807.88864 -2168.6091 0 1121200 -2168.6121 -2168.6121 -26.784038 -1.624791 -7.7927594 -70.934564 -2168.6121 0 1121300 -2168.6122 -2168.6122 -0.10838854 -3.0863844 1.7898821 0.97133664 -2168.6122 0 1121400 -2168.6122 -2168.6122 0.033818645 -0.70347344 0.26998341 0.53494596 -2168.6122 0 1121500 -2168.6122 -2168.6122 -0.9340648 -1.2815761 -1.4915206 -0.029097645 -2168.6122 0 1121600 -2168.6122 -2168.6122 0.33689509 1.9536401 0.85423327 -1.7971881 -2168.6122 0 1121700 -2168.6122 -2168.6122 -0.12444691 -0.047531687 0.11740126 -0.44321031 -2168.6122 0 1121800 -2168.6122 -2168.6122 -0.1366542 -0.11514211 -0.39844631 0.10362583 -2168.6122 0 1121900 -2168.6122 -2168.6122 0.0051263827 0.010822885 -0.00033902717 0.0048952903 -2168.6122 0 1121913 -2168.6122 -2168.6122 0.0064290114 0.020130834 0.011898065 -0.012741865 -2168.6122 0 Loop time of 1.39142 on 1 procs for 776 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 = -2168.60906864 -2168.61222963 -2168.61222963 Force two-norm initial, final = 3.35412 0.000140667 Force max component initial, final = 3.02802 7.54447e-05 Final line search alpha, max atom move = 1 7.54447e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94488 | 0.94488 | 0.94488 | 0.0 | 67.91 Neigh | 0.26603 | 0.26603 | 0.26603 | 0.0 | 19.12 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 4.12 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1221 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 262 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121913 -2169.0067 -2169.0067 -533.22281 405.4367 -557.43912 -1447.666 -2169.0067 0 1122000 -2169.0171 -2169.0171 -4.5981454 -5.7398018 -5.5819746 -2.4726597 -2169.0171 0 1122100 -2169.0173 -2169.0173 -2.2758284 2.1486634 -0.95876442 -8.0173842 -2169.0173 0 1122200 -2169.0173 -2169.0173 -0.42235236 -1.5297479 1.0052585 -0.74256776 -2169.0173 0 1122300 -2169.0173 -2169.0173 -0.31897739 -0.30688635 -0.37338462 -0.2766612 -2169.0173 0 1122377 -2169.0173 -2169.0173 0.021086411 -0.0025550617 0.030956095 0.034858201 -2169.0173 0 Loop time of 1.0131 on 1 procs for 464 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 = -2169.00668327 -2169.01727033 -2169.01727033 Force two-norm initial, final = 6.10355 0.000378933 Force max component initial, final = 5.42554 0.000130644 Final line search alpha, max atom move = 1 0.000130644 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57863 | 0.57863 | 0.57863 | 0.0 | 57.11 Neigh | 0.30188 | 0.30188 | 0.30188 | 0.0 | 29.80 Comm | 0.062092 | 0.062092 | 0.062092 | 0.0 | 6.13 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.06988 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 304 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122377 -2169.5682 -2169.5682 -738.91767 574.09072 -802.41683 -1988.4269 -2169.5682 0 1122400 -2169.5865 -2169.5865 -79.660648 -391.53031 -35.977887 188.52625 -2169.5865 0 1122500 -2169.5886 -2169.5886 24.556267 -16.85882 -4.9722352 95.499856 -2169.5886 0 1122600 -2169.5889 -2169.5889 -16.189545 -22.180064 -11.832731 -14.555839 -2169.5889 0 1122700 -2169.5889 -2169.5889 -0.0046128735 -0.9743066 -0.55513514 1.5156031 -2169.5889 0 1122800 -2169.5889 -2169.5889 -0.85860446 -1.4231794 -1.7487599 0.59612592 -2169.5889 0 1122900 -2169.5889 -2169.5889 -1.6403358 -2.4113897 -0.41143 -2.0981878 -2169.5889 0 1123000 -2169.5889 -2169.5889 -0.021892026 0.17569859 -0.0023113138 -0.23906335 -2169.5889 0 1123087 -2169.5889 -2169.5889 0.0065823156 0.0018509568 0.01108482 0.0068111699 -2169.5889 0 Loop time of 1.38832 on 1 procs for 710 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 = -2169.56822892 -2169.58891359 -2169.58891359 Force two-norm initial, final = 8.4508 0.000173868 Force max component initial, final = 7.45123 4.15325e-05 Final line search alpha, max atom move = 1 4.15325e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86231 | 0.86231 | 0.86231 | 0.0 | 62.11 Neigh | 0.35539 | 0.35539 | 0.35539 | 0.0 | 25.60 Comm | 0.060236 | 0.060236 | 0.060236 | 0.0 | 4.34 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1094 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 356 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123087 -2170.2567 -2170.2567 -902.60063 742.42475 -1046.2699 -2403.9568 -2170.2567 0 1123100 -2170.2814 -2170.2814 -797.5818 -1533.6318 -22.932686 -836.18095 -2170.2814 0 1123200 -2170.2872 -2170.2872 -10.853381 -29.568574 25.522324 -28.513894 -2170.2872 0 1123300 -2170.2875 -2170.2875 -9.1419629 -17.357897 2.7079848 -12.775976 -2170.2875 0 1123400 -2170.2875 -2170.2875 0.83888452 0.4998447 0.91362843 1.1031804 -2170.2875 0 1123500 -2170.2875 -2170.2875 -6.2606696 -5.7611277 -5.3199155 -7.7009655 -2170.2875 0 1123600 -2170.2875 -2170.2875 -0.059198978 -0.081923018 0.093232045 -0.18890596 -2170.2875 0 1123700 -2170.2875 -2170.2875 0.32146766 0.61239165 0.10202252 0.24998881 -2170.2875 0 1123800 -2170.2875 -2170.2875 0.062631433 0.043347469 -0.097402855 0.24194968 -2170.2875 0 1123873 -2170.2875 -2170.2875 0.061749503 0.0091929136 0.030085791 0.1459698 -2170.2875 0 Loop time of 1.54405 on 1 procs for 786 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 = -2170.25670927 -2170.28751484 -2170.28751484 Force two-norm initial, final = 10.3684 0.000621624 Force max component initial, final = 9.00675 0.00054692 Final line search alpha, max atom move = 1 0.00054692 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 64.98 Neigh | 0.34224 | 0.34224 | 0.34224 | 0.0 | 22.17 Comm | 0.065239 | 0.065239 | 0.065239 | 0.0 | 4.23 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.06 Other | | 0.1321 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 324 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123873 -2171.0092 -2171.0092 -1005.3719 927.25298 -1275.6289 -2667.7398 -2171.0092 0 1123900 -2171.0419 -2171.0419 -359.19891 -372.19251 -561.19749 -144.20672 -2171.0419 0 1124000 -2171.0458 -2171.0458 -1.9658016 -35.531955 18.542112 11.092438 -2171.0458 0 1124100 -2171.046 -2171.046 2.8214842 8.2243295 3.5720816 -3.3319584 -2171.046 0 1124200 -2171.046 -2171.046 -1.3912111 -0.69930931 -2.7750562 -0.69926787 -2171.046 0 1124300 -2171.046 -2171.046 -1.8367495 -1.1220676 -2.754159 -1.634022 -2171.046 0 1124400 -2171.046 -2171.046 0.13981622 -0.097787501 0.36477281 0.15246334 -2171.046 0 1124500 -2171.046 -2171.046 -0.0021126046 -0.017999567 0.0087634028 0.00289835 -2171.046 0 1124600 -2171.046 -2171.046 -0.0071033858 -0.014184188 0.00011320104 -0.0072391705 -2171.046 0 1124700 -2171.046 -2171.046 5.834652e-07 4.1292311e-06 -4.3086607e-06 1.9298253e-06 -2171.046 0 1124790 -2171.046 -2171.046 2.5470319e-08 -2.0076154e-08 2.4510878e-08 7.1976233e-08 -2171.046 0 Loop time of 1.7286 on 1 procs for 917 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.00917592 -2171.0459919 -2171.0459919 Force two-norm initial, final = 11.7725 7.24525e-10 Force max component initial, final = 9.99291 2.69626e-10 Final line search alpha, max atom move = 1 2.69626e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 63.89 Neigh | 0.40395 | 0.40395 | 0.40395 | 0.0 | 23.37 Comm | 0.073609 | 0.073609 | 0.073609 | 0.0 | 4.26 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1455 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 406 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124790 -2171.7194 -2171.7194 -899.07195 1155.8702 -1468.3418 -2384.7443 -2171.7194 0 1124800 -2171.741 -2171.741 -36.481262 -469.17995 -264.00692 623.74308 -2171.741 0 1124900 -2171.7499 -2171.7499 -40.309787 -91.596756 63.652241 -92.984847 -2171.7499 0 1125000 -2171.751 -2171.751 -2.2612636 -9.081637 -1.4847914 3.7826377 -2171.751 0 1125100 -2171.751 -2171.751 -1.8273903 0.097001208 -2.7923693 -2.7868027 -2171.751 0 1125200 -2171.751 -2171.751 -0.64270577 -0.42697141 -0.3040512 -1.1970947 -2171.751 0 1125300 -2171.751 -2171.751 0.75961588 2.4363664 5.1240028 -5.2815215 -2171.751 0 1125400 -2171.751 -2171.751 -0.056907257 -0.21464936 -0.14662 0.1905476 -2171.751 0 1125481 -2171.751 -2171.751 -0.076665147 0.011218147 -0.11527467 -0.12593892 -2171.751 0 Loop time of 1.50931 on 1 procs for 691 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 = -2171.71940327 -2171.75104028 -2171.75104028 Force two-norm initial, final = 11.4912 0.000843799 Force max component initial, final = 8.93076 0.000471663 Final line search alpha, max atom move = 1 0.000471663 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86037 | 0.86037 | 0.86037 | 0.0 | 57.00 Neigh | 0.46357 | 0.46357 | 0.46357 | 0.0 | 30.71 Comm | 0.067274 | 0.067274 | 0.067274 | 0.0 | 4.46 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1172 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 463 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125481 -2172.2202 -2172.2202 -621.70521 1377.6879 -1590.7067 -1652.0968 -2172.2202 0 1125500 -2172.2342 -2172.2342 71.895648 182.46962 -491.63837 524.85569 -2172.2342 0 1125600 -2172.2363 -2172.2363 13.159231 16.056548 -0.46531036 23.886455 -2172.2363 0 1125700 -2172.2363 -2172.2363 16.198477 14.267466 17.892301 16.435664 -2172.2363 0 1125800 -2172.2363 -2172.2363 0.2389457 0.30949081 0.5077334 -0.1003871 -2172.2363 0 1125900 -2172.2363 -2172.2363 -2.6354157 -1.4429359 -5.1868318 -1.2764794 -2172.2363 0 1126000 -2172.2363 -2172.2363 0.01344672 0.12018277 0.040190594 -0.12003321 -2172.2363 0 1126100 -2172.2363 -2172.2363 -0.12931362 0.3829025 -0.31156387 -0.45927948 -2172.2363 0 Loop time of 1.25939 on 1 procs for 619 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 = -2172.22024863 -2172.23629057 -2172.23629057 Force two-norm initial, final = 10.0974 0.00253652 Force max component initial, final = 6.18576 0.00171971 Final line search alpha, max atom move = 1 0.00171971 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81312 | 0.81312 | 0.81312 | 0.0 | 64.56 Neigh | 0.28906 | 0.28906 | 0.28906 | 0.0 | 22.95 Comm | 0.051371 | 0.051371 | 0.051371 | 0.0 | 4.08 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1049 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48566 ave 48566 max 48566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48566 Ave neighs/atom = 418.672 Neighbor list builds = 266 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126100 -2172.3046 -2172.3046 -87.682399 1580.3691 -1597.9806 -245.43573 -2172.3046 0 1126200 -2172.3065 -2172.3065 -0.15760753 0.11372706 -1.2420456 0.65549598 -2172.3065 0 1126300 -2172.3066 -2172.3066 0.00943766 -0.20899783 1.2184915 -0.98118068 -2172.3066 0 1126400 -2172.3066 -2172.3066 -0.10791888 0.17885527 0.0012124879 -0.5038244 -2172.3066 0 1126500 -2172.3066 -2172.3066 0.001233984 -0.059771248 0.044366246 0.019106954 -2172.3066 0 1126600 -2172.3066 -2172.3066 0.0011723495 0.0098680331 -0.0075988145 0.00124783 -2172.3066 0 1126700 -2172.3066 -2172.3066 0.00084471091 0.00010518032 0.00235485 7.4102423e-05 -2172.3066 0 1126800 -2172.3066 -2172.3066 0.0013952173 0.001408772 0.00068221114 0.0020946686 -2172.3066 0 1126900 -2172.3066 -2172.3066 2.7623136e-08 -2.4157491e-06 5.1660652e-06 -2.6674467e-06 -2172.3066 0 1126971 -2172.3066 -2172.3066 -4.3898867e-08 -6.6606906e-08 -3.1824991e-08 -3.3264704e-08 -2172.3066 0 Loop time of 1.43732 on 1 procs for 871 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 = -2172.30464034 -2172.30655037 -2172.30655037 Force two-norm initial, final = 8.46592 3.21859e-10 Force max component initial, final = 5.98232 2.49282e-10 Final line search alpha, max atom move = 1 2.49282e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 74.79 Neigh | 0.16543 | 0.16543 | 0.16543 | 0.0 | 11.51 Comm | 0.057148 | 0.057148 | 0.057148 | 0.0 | 3.98 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.07 Other | | 0.1387 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126971 -2171.7922 -2171.7922 676.65673 1685.5967 -1458.9137 1803.2872 -2171.7922 0 1127000 -2171.8082 -2171.8082 11.491577 55.669389 54.001952 -75.19661 -2171.8082 0 1127100 -2171.8098 -2171.8098 -87.190531 -72.846306 -48.161957 -140.56333 -2171.8098 0 1127200 -2171.8099 -2171.8099 1.0433419 2.7002551 1.7313126 -1.3015418 -2171.8099 0 1127300 -2171.8099 -2171.8099 0.15152194 -2.2545156 2.3518819 0.35719952 -2171.8099 0 1127400 -2171.8099 -2171.8099 -0.55433724 -0.15743704 -1.0183574 -0.48721722 -2171.8099 0 1127500 -2171.8099 -2171.8099 -0.21909037 -0.26784632 -0.38608454 -0.0033402518 -2171.8099 0 1127600 -2171.8099 -2171.8099 -0.058867572 -0.14708115 -0.010172144 -0.019349426 -2171.8099 0 1127700 -2171.8099 -2171.8099 -0.083488559 -0.11826394 -0.35031022 0.21810848 -2171.8099 0 1127713 -2171.8099 -2171.8099 0.0022822985 -0.083354221 0.11873333 -0.02853221 -2171.8099 0 Loop time of 1.43085 on 1 procs for 742 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 = -2171.79222662 -2171.80987355 -2171.80987355 Force two-norm initial, final = 10.8242 0.000577977 Force max component initial, final = 6.75079 0.000444669 Final line search alpha, max atom move = 1 0.000444669 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93648 | 0.93648 | 0.93648 | 0.0 | 65.45 Neigh | 0.30814 | 0.30814 | 0.30814 | 0.0 | 21.54 Comm | 0.060765 | 0.060765 | 0.060765 | 0.0 | 4.25 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1244 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 305 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127713 -2170.6446 -2170.6446 1518.7233 1607.2242 -1199.7854 4148.7312 -2170.6446 0 1127800 -2170.7256 -2170.7256 12.213137 77.233036 -55.161935 14.568311 -2170.7256 0 1127900 -2170.7264 -2170.7264 16.961364 83.641917 -19.072988 -13.684838 -2170.7264 0 1128000 -2170.7265 -2170.7265 0.64702233 0.64850637 -0.53263108 1.8251917 -2170.7265 0 1128100 -2170.7265 -2170.7265 -7.5126786 -12.602158 -13.700084 3.764206 -2170.7265 0 1128200 -2170.7265 -2170.7265 0.058713811 -0.081515189 0.2661928 -0.0085361818 -2170.7265 0 1128300 -2170.7265 -2170.7265 0.0030540086 0.024860434 0.041142653 -0.056841062 -2170.7265 0 1128400 -2170.7265 -2170.7265 -0.029401752 -0.1148346 -0.031449525 0.058078865 -2170.7265 0 1128476 -2170.7265 -2170.7265 0.012625132 0.035283664 0.0048476655 -0.0022559331 -2170.7265 0 Loop time of 1.56048 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.64458508 -2170.72647449 -2170.72647449 Force two-norm initial, final = 17.5461 0.0001371 Force max component initial, final = 15.5334 0.000132134 Final line search alpha, max atom move = 1 0.000132134 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 66.27 Neigh | 0.31616 | 0.31616 | 0.31616 | 0.0 | 20.26 Comm | 0.06532 | 0.06532 | 0.06532 | 0.0 | 4.19 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.1437 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 284 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128476 -2169.0161 -2169.0161 2259.2409 1371.0378 -869.33194 6276.0168 -2169.0161 0 1128500 -2169.1672 -2169.1672 291.90684 1396.2571 -249.9254 -270.6112 -2169.1672 0 1128600 -2169.1859 -2169.1859 170.60355 264.29797 118.83917 128.67351 -2169.1859 0 1128700 -2169.1882 -2169.1882 -40.967337 -54.715545 -5.3192587 -62.867207 -2169.1882 0 1128800 -2169.1885 -2169.1885 2.2542364 7.562369 4.0856213 -4.8852812 -2169.1885 0 1128900 -2169.1886 -2169.1886 0.38508793 0.39461894 -0.076672583 0.83731742 -2169.1886 0 1129000 -2169.1886 -2169.1886 0.018563807 3.4403909 3.9804354 -7.3651349 -2169.1886 0 1129100 -2169.1886 -2169.1886 0.009824169 -3.0988256 1.1677594 1.9605388 -2169.1886 0 1129200 -2169.1886 -2169.1886 -0.24644914 -0.35918191 -0.11120786 -0.26895764 -2169.1886 0 1129300 -2169.1886 -2169.1886 0.62970008 0.32335163 1.97391 -0.40816138 -2169.1886 0 1129400 -2169.1886 -2169.1886 -0.82196738 -1.6840079 -0.67091695 -0.11097723 -2169.1886 0 1129500 -2169.1886 -2169.1886 -0.13904846 -0.15529622 0.016548695 -0.27839786 -2169.1886 0 1129600 -2169.1886 -2169.1886 0.026400219 0.031657806 0.017785221 0.029757629 -2169.1886 0 1129700 -2169.1886 -2169.1886 0.012931103 0.079892673 -0.0076970046 -0.033402361 -2169.1886 0 1129785 -2169.1886 -2169.1886 -0.0072983989 -0.0058785092 -0.0037214329 -0.012295254 -2169.1886 0 Loop time of 2.78253 on 1 procs for 1309 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 = -2169.01607349 -2169.18856312 -2169.18856312 Force two-norm initial, final = 24.7389 6.3644e-05 Force max component initial, final = 23.5055 4.60437e-05 Final line search alpha, max atom move = 1 4.60437e-05 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 64.20 Neigh | 0.63519 | 0.63519 | 0.63519 | 0.0 | 22.83 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 4.18 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.06 Other | | 0.2425 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 570 Dangerous builds = 396 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129785 -2167.1614 -2167.1614 2687.9706 991.53118 -574.90538 7647.2859 -2167.1614 0 1129800 -2167.358 -2167.358 975.08613 288.21573 1669.6554 967.38722 -2167.358 0 1129900 -2167.4031 -2167.4031 -41.671779 -140.89901 89.028001 -73.144327 -2167.4031 0 1130000 -2167.4045 -2167.4045 3.7059895 2.8298244 5.9929303 2.2952139 -2167.4045 0 1130100 -2167.4046 -2167.4046 6.0275346 12.210016 -1.9171939 7.7897821 -2167.4046 0 1130200 -2167.4046 -2167.4046 -0.59468395 -0.21183969 -0.53371103 -1.0385011 -2167.4046 0 1130300 -2167.4046 -2167.4046 1.2382879 0.51590575 6.147712 -2.9487542 -2167.4046 0 1130400 -2167.4046 -2167.4046 -0.29249317 -0.67582024 -1.2187143 1.017055 -2167.4046 0 1130500 -2167.4046 -2167.4046 0.082304578 0.11128814 0.073356463 0.06226913 -2167.4046 0 1130600 -2167.4046 -2167.4046 -0.13832974 -0.27995465 -0.1042363 -0.030798287 -2167.4046 0 1130700 -2167.4046 -2167.4046 -0.16140732 -0.27363512 -0.19335539 -0.017231445 -2167.4046 0 1130800 -2167.4046 -2167.4046 -0.033025979 -0.084017634 -0.0064023754 -0.0086579278 -2167.4046 0 1130900 -2167.4046 -2167.4046 0.00060538917 0.0077925648 -0.0088533479 0.0028769507 -2167.4046 0 1131000 -2167.4046 -2167.4046 0.00057428709 0.00075051229 0.00050619087 0.00046615812 -2167.4046 0 1131100 -2167.4046 -2167.4046 3.0583569e-06 2.8880286e-06 2.8692841e-06 3.4177579e-06 -2167.4046 0 1131200 -2167.4046 -2167.4046 -5.0051177e-07 -7.2447226e-07 -7.8520098e-07 8.1379341e-09 -2167.4046 0 1131212 -2167.4046 -2167.4046 -7.162458e-08 -9.100341e-08 -8.1227439e-08 -4.264289e-08 -2167.4046 0 Loop time of 2.73474 on 1 procs for 1427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.16138714 -2167.40460149 -2167.40460149 Force two-norm initial, final = 29.5317 5.49284e-10 Force max component initial, final = 28.6548 3.41221e-10 Final line search alpha, max atom move = 1 3.41221e-10 Iterations, force evaluations = 1427 2854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8259 | 1.8259 | 1.8259 | 0.0 | 66.77 Neigh | 0.54674 | 0.54674 | 0.54674 | 0.0 | 19.99 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 4.17 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.01 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.06 Other | | 0.2461 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 506 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131212 -2165.2962 -2165.2962 2819.1314 615.6234 -345.51786 8187.2888 -2165.2962 0 1131300 -2165.5621 -2165.5621 -24.325374 -16.140779 -19.439423 -37.395922 -2165.5621 0 1131400 -2165.5657 -2165.5657 14.57103 27.520978 -3.2059762 19.398087 -2165.5657 0 1131500 -2165.5658 -2165.5658 5.0990412 -6.7216935 8.9532569 13.06556 -2165.5658 0 1131600 -2165.5659 -2165.5659 43.99785 49.6395 27.752087 54.601963 -2165.5659 0 1131700 -2165.5659 -2165.5659 0.46981104 1.0193062 0.64015189 -0.25002493 -2165.5659 0 1131800 -2165.5659 -2165.5659 -0.19366011 -0.13659304 -0.36232499 -0.0820623 -2165.5659 0 1131900 -2165.5659 -2165.5659 0.20872223 0.24101658 0.14788012 0.23726999 -2165.5659 0 1132000 -2165.5659 -2165.5659 -0.0013785403 -0.0073436381 -0.0047642745 0.0079722916 -2165.5659 0 1132100 -2165.5659 -2165.5659 -0.0010264402 -0.0014043501 0.00096268213 -0.0026376526 -2165.5659 0 1132200 -2165.5659 -2165.5659 0.00015382308 -0.0013121186 0.00035480357 0.0014187842 -2165.5659 0 1132247 -2165.5659 -2165.5659 0.00011753064 0.00014039356 5.6153399e-05 0.00015604497 -2165.5659 0 Loop time of 2.28359 on 1 procs for 1035 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 = -2165.29618377 -2165.56590551 -2165.56590551 Force two-norm initial, final = 31.3941 9.61719e-07 Force max component initial, final = 30.6959 5.84995e-07 Final line search alpha, max atom move = 1 5.84995e-07 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 62.75 Neigh | 0.54929 | 0.54929 | 0.54929 | 0.0 | 24.05 Comm | 0.095851 | 0.095851 | 0.095851 | 0.0 | 4.20 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.06 Other | | 0.2038 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 500 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132247 -2163.5487 -2163.5487 2694.9486 218.95653 -192.83562 8058.7248 -2163.5487 0 1132300 -2163.7901 -2163.7901 -150.74514 -44.68346 -22.089923 -385.46203 -2163.7901 0 1132400 -2163.8048 -2163.8048 139.51387 48.084727 321.26732 49.189576 -2163.8048 0 1132500 -2163.8052 -2163.8052 7.437423 -26.367902 46.49897 2.1812006 -2163.8052 0 1132600 -2163.8053 -2163.8053 -5.8205441 -24.815365 6.7655864 0.58814579 -2163.8053 0 1132700 -2163.8053 -2163.8053 2.2979667 4.4309456 1.4267466 1.0362078 -2163.8053 0 1132800 -2163.8053 -2163.8053 0.75221338 0.68446086 1.0693497 0.50282961 -2163.8053 0 1132900 -2163.8053 -2163.8053 -0.33183925 0.08892739 -0.32871139 -0.75573374 -2163.8053 0 1132965 -2163.8053 -2163.8053 0.0017453273 -0.0043396453 -0.0088594617 0.018435089 -2163.8053 0 Loop time of 1.64624 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.54868795 -2163.80528654 -2163.80528654 Force two-norm initial, final = 30.8151 0.000119991 Force max component initial, final = 30.2331 6.91565e-05 Final line search alpha, max atom move = 1 6.91565e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95203 | 0.95203 | 0.95203 | 0.0 | 57.83 Neigh | 0.48522 | 0.48522 | 0.48522 | 0.0 | 29.47 Comm | 0.073649 | 0.073649 | 0.073649 | 0.0 | 4.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1343 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 436 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132965 -2161.973 -2161.973 2498.2402 10.926377 -90.11318 7573.9075 -2161.973 0 1133000 -2162.1825 -2162.1825 -1355.3544 -291.52197 -1438.5504 -2335.9908 -2162.1825 0 1133100 -2162.1949 -2162.1949 -51.940326 9.3499511 -112.37832 -52.792612 -2162.1949 0 1133200 -2162.1965 -2162.1965 5.1441571 1.2383835 8.6935308 5.5005571 -2162.1965 0 1133300 -2162.1965 -2162.1965 2.1033535 15.613535 -21.063103 11.759629 -2162.1965 0 1133400 -2162.1965 -2162.1965 -1.6146438 -2.0768401 -2.1606103 -0.60648091 -2162.1965 0 1133500 -2162.1965 -2162.1965 1.6772657 -0.016850273 2.2740153 2.7746323 -2162.1965 0 1133600 -2162.1965 -2162.1965 -0.19339738 -0.77124483 -0.079758509 0.2708112 -2162.1965 0 1133700 -2162.1965 -2162.1965 0.0064051003 0.013097672 0.024003508 -0.017885879 -2162.1965 0 1133771 -2162.1965 -2162.1965 -0.079405117 -0.11885302 -0.059602465 -0.059759859 -2162.1965 0 Loop time of 1.81271 on 1 procs for 806 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 = -2161.97296494 -2162.19654597 -2162.19654597 Force two-norm initial, final = 28.9441 0.000551637 Force max component initial, final = 28.4322 0.000446488 Final line search alpha, max atom move = 1 0.000446488 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 58.24 Neigh | 0.53102 | 0.53102 | 0.53102 | 0.0 | 29.29 Comm | 0.078275 | 0.078275 | 0.078275 | 0.0 | 4.32 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.05 Other | | 0.1465 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 486 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133771 -2160.5917 -2160.5917 2232.2594 -130.27189 -33.137068 6860.1872 -2160.5917 0 1133800 -2160.7603 -2160.7603 41.759837 -246.07783 171.89826 199.45908 -2160.7603 0 1133900 -2160.7722 -2160.7722 -146.28271 -99.449464 -74.702199 -264.69647 -2160.7722 0 1134000 -2160.7743 -2160.7743 -3.2172259 -3.9513451 -1.6295855 -4.0707472 -2160.7743 0 1134100 -2160.7743 -2160.7743 -5.3701898 -4.6682887 -3.8361418 -7.606139 -2160.7743 0 1134200 -2160.7743 -2160.7743 0.76324983 0.19978557 4.4654547 -2.3754907 -2160.7743 0 1134300 -2160.7743 -2160.7743 1.1696439 1.71868 1.0446306 0.74562107 -2160.7743 0 1134400 -2160.7743 -2160.7743 0.010947983 0.30826121 0.16518069 -0.44059795 -2160.7743 0 1134500 -2160.7743 -2160.7743 -0.0062789966 0.00051301158 0.010989944 -0.030339946 -2160.7743 0 1134583 -2160.7743 -2160.7743 -0.0026968499 0.0062608143 -0.015364598 0.0010132342 -2160.7743 0 Loop time of 1.6361 on 1 procs for 812 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 = -2160.5916585 -2160.77431581 -2160.77431581 Force two-norm initial, final = 26.2188 0.000167306 Force max component initial, final = 25.7686 5.77428e-05 Final line search alpha, max atom move = 1 5.77428e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 61.96 Neigh | 0.4248 | 0.4248 | 0.4248 | 0.0 | 25.96 Comm | 0.068999 | 0.068999 | 0.068999 | 0.0 | 4.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1276 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 420 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134583 -2160.8819 -2160.8819 -151.33006 -35.592101 55.445804 -473.84388 -2160.8819 0 1134600 -2160.8828 -2160.8828 -44.911467 -106.29439 14.663963 -43.103974 -2160.8828 0 1134700 -2160.8829 -2160.8829 -11.182362 -17.56795 -1.6740359 -14.3051 -2160.8829 0 1134800 -2160.8829 -2160.8829 0.060900012 0.09017145 0.27205174 -0.17952315 -2160.8829 0 1134900 -2160.8829 -2160.8829 -0.077965096 -0.11671155 -0.085460108 -0.031723627 -2160.8829 0 1135000 -2160.8829 -2160.8829 -0.028176273 -0.00083197672 -0.067979521 -0.015717323 -2160.8829 0 1135100 -2160.8829 -2160.8829 -0.00047990612 -0.00033110597 -0.00058533445 -0.00052327796 -2160.8829 0 1135200 -2160.8829 -2160.8829 -1.8886935e-07 3.2516192e-06 8.2932669e-06 -1.2111494e-05 -2160.8829 0 1135300 -2160.8829 -2160.8829 -1.6336825e-07 -2.6561269e-07 -3.3435872e-07 1.0986667e-07 -2160.8829 0 1135333 -2160.8829 -2160.8829 2.884339e-07 5.5519137e-07 -2.8559435e-07 5.9570469e-07 -2160.8829 0 Loop time of 1.2081 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.88193223 -2160.88294605 -2160.88294605 Force two-norm initial, final = 1.82777 3.25979e-09 Force max component initial, final = 1.7809 2.2389e-09 Final line search alpha, max atom move = 1 2.2389e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.866 | 0.866 | 0.866 | 0.0 | 71.68 Neigh | 0.18212 | 0.18212 | 0.18212 | 0.0 | 15.07 Comm | 0.048899 | 0.048899 | 0.048899 | 0.0 | 4.05 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.1101 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 188 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135333 -2159.5165 -2159.5165 1926.3089 -227.41715 -4.0632362 6010.407 -2159.5165 0 1135400 -2159.6522 -2159.6522 -12.416873 55.175282 -12.337279 -80.088622 -2159.6522 0 1135500 -2159.6566 -2159.6566 23.454758 -13.246901 92.709587 -9.098412 -2159.6566 0 1135600 -2159.6567 -2159.6567 -2.9922833 -2.8605737 -8.5958942 2.4796181 -2159.6567 0 1135700 -2159.6568 -2159.6568 -1.9209374 4.2936231 -7.3437663 -2.7126691 -2159.6568 0 1135800 -2159.6568 -2159.6568 0.75184431 1.7332352 0.53885136 -0.016553667 -2159.6568 0 1135900 -2159.6568 -2159.6568 0.50739576 0.51709475 -0.13489402 1.1399866 -2159.6568 0 1136000 -2159.6568 -2159.6568 -0.029589363 -0.068946389 -0.036641047 0.016819347 -2159.6568 0 1136075 -2159.6568 -2159.6568 0.0082182297 0.0078482879 0.0098588662 0.0069475351 -2159.6568 0 Loop time of 1.50675 on 1 procs for 742 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 = -2159.51653757 -2159.6567796 -2159.6567796 Force two-norm initial, final = 22.9829 7.02643e-05 Force max component initial, final = 22.5885 3.70689e-05 Final line search alpha, max atom move = 1 3.70689e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90009 | 0.90009 | 0.90009 | 0.0 | 59.74 Neigh | 0.4224 | 0.4224 | 0.4224 | 0.0 | 28.03 Comm | 0.065763 | 0.065763 | 0.065763 | 0.0 | 4.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1175 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 420 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136075 -2158.5191 -2158.5191 1612.0947 -287.11437 10.297244 5113.1011 -2158.5191 0 1136100 -2158.609 -2158.609 -260.89631 -117.76451 -125.41086 -539.51356 -2158.609 0 1136200 -2158.6211 -2158.6211 0.1568943 5.6182962 -2.2494817 -2.8981316 -2158.6211 0 1136300 -2158.6218 -2158.6218 3.3709159 11.348916 -5.3472473 4.1110787 -2158.6218 0 1136400 -2158.6218 -2158.6218 2.1745193 7.571331 -3.9311182 2.883345 -2158.6218 0 1136500 -2158.6218 -2158.6218 -1.9945048 -1.0689893 -2.450913 -2.4636123 -2158.6218 0 1136600 -2158.6218 -2158.6218 -0.53158025 0.16033768 0.21522089 -1.9702993 -2158.6218 0 1136700 -2158.6218 -2158.6218 -0.018724794 -0.0034696703 -0.04288589 -0.0098188214 -2158.6218 0 1136702 -2158.6218 -2158.6218 0.010478896 -0.025069912 0.036008715 0.020497885 -2158.6218 0 Loop time of 1.28791 on 1 procs for 627 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 = -2158.51914218 -2158.62183849 -2158.62183849 Force two-norm initial, final = 19.5718 0.000183261 Force max component initial, final = 19.2261 0.000135452 Final line search alpha, max atom move = 1 0.000135452 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73374 | 0.73374 | 0.73374 | 0.0 | 56.97 Neigh | 0.40119 | 0.40119 | 0.40119 | 0.0 | 31.15 Comm | 0.056606 | 0.056606 | 0.056606 | 0.0 | 4.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.09554 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 410 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136702 -2157.6987 -2157.6987 1317.7279 -302.09936 22.760905 4232.5223 -2157.6987 0 1136800 -2157.7684 -2157.7684 -54.880456 -12.893509 -99.489475 -52.258385 -2157.7684 0 1136900 -2157.7699 -2157.7699 8.4317007 33.488298 -9.7796107 1.5864147 -2157.7699 0 1137000 -2157.7699 -2157.7699 -1.2176909 0.32774022 1.7396428 -5.7204557 -2157.7699 0 1137100 -2157.7699 -2157.7699 1.2156884 -0.8230685 2.4525497 2.0175841 -2157.7699 0 1137200 -2157.7699 -2157.7699 0.18884782 0.96313176 -0.52399926 0.12741097 -2157.7699 0 1137252 -2157.7699 -2157.7699 -0.240399 -0.20146379 -0.17944264 -0.34029058 -2157.7699 0 Loop time of 1.27621 on 1 procs for 550 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 = -2157.69871945 -2157.7699348 -2157.7699348 Force two-norm initial, final = 16.2186 0.00190648 Force max component initial, final = 15.922 0.00128012 Final line search alpha, max atom move = 1 0.00128012 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.646 | 0.646 | 0.646 | 0.0 | 50.62 Neigh | 0.48839 | 0.48839 | 0.48839 | 0.0 | 38.27 Comm | 0.060866 | 0.060866 | 0.060866 | 0.0 | 4.77 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.04 Other | | 0.08027 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 488 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137252 -2157.0459 -2157.0459 1046.6601 -268.14921 28.714943 3379.4147 -2157.0459 0 1137300 -2157.0894 -2157.0894 -131.91228 61.543046 38.548224 -495.82811 -2157.0894 0 1137400 -2157.0918 -2157.0918 -2.9475561 -7.386536 -2.7606552 1.3045229 -2157.0918 0 1137500 -2157.0919 -2157.0919 -4.5043313 -4.0060041 -5.3169588 -4.1900309 -2157.0919 0 1137600 -2157.092 -2157.092 0.59507919 -0.40888056 -0.79227909 2.9863972 -2157.092 0 1137700 -2157.092 -2157.092 -2.0733519 -4.1251089 0.087881538 -2.1828284 -2157.092 0 1137800 -2157.092 -2157.092 -0.19618544 0.19127648 -0.21840501 -0.56142778 -2157.092 0 1137900 -2157.092 -2157.092 -0.03868426 0.48309617 -0.15090645 -0.44824251 -2157.092 0 1138000 -2157.092 -2157.092 0.010902555 0.033005088 -0.030914193 0.03061677 -2157.092 0 1138100 -2157.092 -2157.092 -0.001310585 -0.00086474941 -0.0022049914 -0.00086201425 -2157.092 0 1138197 -2157.092 -2157.092 -7.2102325e-05 -0.00011798915 0.00012549181 -0.00022380963 -2157.092 0 Loop time of 1.71826 on 1 procs for 945 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 = -2157.04592794 -2157.09195971 -2157.09195971 Force two-norm initial, final = 12.9587 1.08517e-06 Force max component initial, final = 12.7176 8.42255e-07 Final line search alpha, max atom move = 1 8.42255e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 66.81 Neigh | 0.35019 | 0.35019 | 0.35019 | 0.0 | 20.38 Comm | 0.071051 | 0.071051 | 0.071051 | 0.0 | 4.14 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.1479 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 370 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138197 -2156.552 -2156.552 772.30643 -224.83788 0.94528181 2540.8119 -2156.552 0 1138200 -2156.5539 -2156.5539 443.173 239.7155 193.89243 895.91109 -2156.5539 0 1138300 -2156.5781 -2156.5781 18.282111 42.01144 -30.530368 43.365262 -2156.5781 0 1138400 -2156.5787 -2156.5787 -27.271184 2.1414797 -49.690803 -34.26423 -2156.5787 0 1138500 -2156.5787 -2156.5787 -1.1300528 0.30477611 -0.10125832 -3.5936763 -2156.5787 0 1138600 -2156.5787 -2156.5787 -1.0164468 0.32781036 -0.21482026 -3.1623306 -2156.5787 0 1138700 -2156.5787 -2156.5787 -1.1344792 2.4636548 -1.9799469 -3.8871456 -2156.5787 0 1138800 -2156.5787 -2156.5787 -0.072767428 -0.087679042 -0.035855743 -0.094767499 -2156.5787 0 1138900 -2156.5787 -2156.5787 7.154799e-05 0.00014229342 -0.00035055125 0.0004229018 -2156.5787 0 1139000 -2156.5787 -2156.5787 -4.4123558e-07 -1.6229822e-06 -2.154418e-06 2.4536934e-06 -2156.5787 0 1139074 -2156.5787 -2156.5787 -3.1553983e-08 -9.0138331e-08 1.8425991e-08 -2.2949608e-08 -2156.5787 0 Loop time of 1.60858 on 1 procs for 877 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 = -2156.55202684 -2156.57870812 -2156.57870812 Force two-norm initial, final = 9.75206 3.74164e-10 Force max component initial, final = 9.56465 3.39405e-10 Final line search alpha, max atom move = 1 3.39405e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 62.41 Neigh | 0.40472 | 0.40472 | 0.40472 | 0.0 | 25.16 Comm | 0.070664 | 0.070664 | 0.070664 | 0.0 | 4.39 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1281 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 420 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139074 -2156.21 -2156.21 525.29742 -174.2355 8.3388316 1741.7889 -2156.21 0 1139100 -2156.2218 -2156.2218 298.25247 358.1133 194.0673 342.5768 -2156.2218 0 1139200 -2156.2228 -2156.2228 6.628699 -8.6582214 -7.2684063 35.812725 -2156.2228 0 1139300 -2156.2228 -2156.2228 4.9200023 4.0199137 4.6814076 6.0586855 -2156.2228 0 1139400 -2156.2228 -2156.2228 -4.5819264 -6.4863809 -0.2573296 -7.0020686 -2156.2228 0 1139500 -2156.2228 -2156.2228 -0.053238835 1.3283783 1.1096483 -2.5977431 -2156.2228 0 1139600 -2156.2228 -2156.2228 0.011644554 0.15271378 -0.45985349 0.34207337 -2156.2228 0 1139700 -2156.2228 -2156.2228 0.016871773 -0.2090693 -0.049221457 0.30890608 -2156.2228 0 1139800 -2156.2228 -2156.2228 -0.0012434997 -0.0010620957 -0.0036278495 0.00095944592 -2156.2228 0 1139900 -2156.2228 -2156.2228 -0.00011124951 -0.00025811713 -9.2141857e-05 1.6510458e-05 -2156.2228 0 1139973 -2156.2228 -2156.2228 -1.4964555e-07 2.3473157e-06 2.7994374e-06 -5.5956898e-06 -2156.2228 0 Loop time of 1.88957 on 1 procs for 899 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 = -2156.21004483 -2156.22284674 -2156.22284674 Force two-norm initial, final = 6.69422 2.52615e-08 Force max component initial, final = 6.55837 2.10695e-08 Final line search alpha, max atom move = 1 2.10695e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 68.12 Neigh | 0.36102 | 0.36102 | 0.36102 | 0.0 | 19.11 Comm | 0.069584 | 0.069584 | 0.069584 | 0.0 | 3.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.06 Other | | 0.1705 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 266 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139973 -2156.0152 -2156.0152 289.82027 -100.77131 -9.0732479 979.30536 -2156.0152 0 1140000 -2156.0189 -2156.0189 21.648248 31.461557 33.912789 -0.4296009 -2156.0189 0 1140100 -2156.0194 -2156.0194 15.701182 2.8300696 51.03953 -6.7660526 -2156.0194 0 1140200 -2156.0194 -2156.0194 -0.35293463 -1.5210144 3.0500356 -2.5878252 -2156.0194 0 1140300 -2156.0194 -2156.0194 0.37413464 1.365897 1.0646197 -1.3081127 -2156.0194 0 1140400 -2156.0194 -2156.0194 -0.020058304 0.16688084 -0.089982074 -0.13707367 -2156.0194 0 1140500 -2156.0194 -2156.0194 -0.012135408 -0.13601654 0.18148107 -0.081870749 -2156.0194 0 1140600 -2156.0194 -2156.0194 -0.0085767 0.043252613 -0.0030405042 -0.065942209 -2156.0194 0 1140632 -2156.0194 -2156.0194 0.012487932 0.094803123 -0.049059523 -0.0082798054 -2156.0194 0 Loop time of 1.27428 on 1 procs for 659 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 = -2156.01522557 -2156.01939798 -2156.01939798 Force two-norm initial, final = 3.76629 0.000425128 Force max component initial, final = 3.68799 0.000357057 Final line search alpha, max atom move = 1 0.000357057 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83752 | 0.83752 | 0.83752 | 0.0 | 65.73 Neigh | 0.26818 | 0.26818 | 0.26818 | 0.0 | 21.05 Comm | 0.054207 | 0.054207 | 0.054207 | 0.0 | 4.25 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1134 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140632 -2155.9647 -2155.9647 100.8237 16.369218 3.8625083 282.23939 -2155.9647 0 1140700 -2155.9651 -2155.9651 -0.1992786 5.4757708 -7.4575337 1.383927 -2155.9651 0 1140800 -2155.9651 -2155.9651 -1.4665666 -0.6707988 -1.8892979 -1.8396031 -2155.9651 0 1140900 -2155.9651 -2155.9651 -0.22812275 -0.4995585 0.042806764 -0.22761653 -2155.9651 0 1141000 -2155.9651 -2155.9651 -0.027632012 0.025195182 -0.065631632 -0.042459586 -2155.9651 0 1141100 -2155.9651 -2155.9651 -6.4536005e-05 0.00012334524 -0.0010284607 0.00071150746 -2155.9651 0 1141155 -2155.9651 -2155.9651 -0.00032840777 -0.00026957594 -0.00045531929 -0.00026032809 -2155.9651 0 Loop time of 0.923746 on 1 procs for 523 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 = -2155.96474661 -2155.96507398 -2155.96507398 Force two-norm initial, final = 1.07996 2.71206e-06 Force max component initial, final = 1.06299 1.71491e-06 Final line search alpha, max atom move = 1 1.71491e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66758 | 0.66758 | 0.66758 | 0.0 | 72.27 Neigh | 0.13074 | 0.13074 | 0.13074 | 0.0 | 14.15 Comm | 0.03718 | 0.03718 | 0.03718 | 0.0 | 4.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.08744 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141155 -2156.0566 -2156.0566 -132.11142 43.221142 -0.42033136 -439.13508 -2156.0566 0 1141200 -2156.0574 -2156.0574 13.421068 0.99278505 10.276134 28.994285 -2156.0574 0 1141300 -2156.0575 -2156.0575 -0.4989956 -0.6297374 -0.82790156 -0.039347849 -2156.0575 0 1141400 -2156.0575 -2156.0575 -0.69434939 -0.298604 -0.98486904 -0.79957513 -2156.0575 0 1141500 -2156.0575 -2156.0575 -0.12875023 -0.17939512 0.044279838 -0.2511354 -2156.0575 0 1141555 -2156.0575 -2156.0575 0.012251778 0.054632005 0.058532952 -0.076409623 -2156.0575 0 Loop time of 0.664132 on 1 procs for 400 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 = -2156.05661093 -2156.05746939 -2156.05746939 Force two-norm initial, final = 1.68773 0.000736069 Force max component initial, final = 1.65395 0.000287788 Final line search alpha, max atom move = 1 0.000287788 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43783 | 0.43783 | 0.43783 | 0.0 | 65.92 Neigh | 0.14475 | 0.14475 | 0.14475 | 0.0 | 21.80 Comm | 0.027615 | 0.027615 | 0.027615 | 0.0 | 4.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.05345 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141555 -2156.293 -2156.293 -342.39774 105.37099 -1.6730858 -1130.8911 -2156.293 0 1141600 -2156.2982 -2156.2982 -60.569518 -59.569459 -40.631862 -81.507233 -2156.2982 0 1141700 -2156.2987 -2156.2987 6.2381685 9.3809958 9.0982487 0.23526117 -2156.2987 0 1141800 -2156.2987 -2156.2987 -0.46770457 -0.57913072 -0.54704708 -0.27693591 -2156.2987 0 1141900 -2156.2987 -2156.2987 -0.08559587 -0.0032608341 -0.70045521 0.44692843 -2156.2987 0 1142000 -2156.2987 -2156.2987 0.25088108 0.09296482 0.2913562 0.3683222 -2156.2987 0 1142038 -2156.2987 -2156.2987 -0.00035516374 -0.0050831399 -0.0051179566 0.0091356052 -2156.2987 0 Loop time of 0.930171 on 1 procs for 483 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 = -2156.29295739 -2156.29873342 -2156.29873342 Force two-norm initial, final = 4.34345 0.000108688 Force max component initial, final = 4.25919 3.44066e-05 Final line search alpha, max atom move = 1 3.44066e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56641 | 0.56641 | 0.56641 | 0.0 | 60.89 Neigh | 0.25083 | 0.25083 | 0.25083 | 0.0 | 26.97 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 4.20 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.07325 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 280 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142038 -2156.6779 -2156.6779 -578.73339 131.00028 -35.502668 -1831.6978 -2156.6779 0 1142100 -2156.6924 -2156.6924 -124.18844 -220.21136 -114.79583 -37.558114 -2156.6924 0 1142200 -2156.6932 -2156.6932 -3.7058259 -7.5195691 -7.4661453 3.8682368 -2156.6932 0 1142300 -2156.6932 -2156.6932 -2.2191489 1.1873724 -6.8069408 -1.0378783 -2156.6932 0 1142400 -2156.6932 -2156.6932 -1.4280692 -0.87883529 -1.7763549 -1.6290175 -2156.6932 0 1142500 -2156.6932 -2156.6932 0.075872255 0.12068194 0.030308461 0.076626367 -2156.6932 0 1142600 -2156.6932 -2156.6932 0.11193947 0.042155118 0.18685339 0.10680991 -2156.6932 0 1142677 -2156.6932 -2156.6932 -0.075237994 -0.14816647 -0.037647792 -0.039899719 -2156.6932 0 Loop time of 1.22153 on 1 procs for 639 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.67789794 -2156.69317629 -2156.69317629 Force two-norm initial, final = 7.02218 0.000801169 Force max component initial, final = 6.8978 0.000557852 Final line search alpha, max atom move = 1 0.000557852 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7913 | 0.7913 | 0.7913 | 0.0 | 64.78 Neigh | 0.27891 | 0.27891 | 0.27891 | 0.0 | 22.83 Comm | 0.050976 | 0.050976 | 0.050976 | 0.0 | 4.17 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.09948 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 290 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142677 -2157.2173 -2157.2173 -749.63441 208.92558 7.173483 -2465.0023 -2157.2173 0 1142700 -2157.2426 -2157.2426 -148.03384 191.43909 -40.271254 -595.26937 -2157.2426 0 1142800 -2157.246 -2157.246 -40.743505 -190.14395 76.068651 -8.1552133 -2157.246 0 1142900 -2157.2461 -2157.2461 7.1504476 7.5998398 -1.5678567 15.41936 -2157.2461 0 1143000 -2157.2462 -2157.2462 2.1915432 2.2092067 -0.43246997 4.7978928 -2157.2462 0 1143100 -2157.2462 -2157.2462 -0.091220228 -0.085899605 0.17325718 -0.36101826 -2157.2462 0 1143200 -2157.2462 -2157.2462 0.076355916 0.11381183 0.05397375 0.061282162 -2157.2462 0 1143300 -2157.2462 -2157.2462 0.0054470054 -0.01157498 0.020433372 0.007482624 -2157.2462 0 1143400 -2157.2462 -2157.2462 -7.4515598e-05 0.00019583504 0.00013146606 -0.0005508479 -2157.2462 0 1143448 -2157.2462 -2157.2462 -4.9837089e-05 -5.8156697e-05 -3.6293708e-05 -5.5060862e-05 -2157.2462 0 Loop time of 1.59966 on 1 procs for 771 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 = -2157.21725979 -2157.2461573 -2157.2461573 Force two-norm initial, final = 9.46119 3.32095e-07 Force max component initial, final = 9.28094 2.18905e-07 Final line search alpha, max atom move = 1 2.18905e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98168 | 0.98168 | 0.98168 | 0.0 | 61.37 Neigh | 0.41723 | 0.41723 | 0.41723 | 0.0 | 26.08 Comm | 0.076621 | 0.076621 | 0.076621 | 0.0 | 4.79 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.123 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 361 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143448 -2157.9188 -2157.9188 -977.52523 234.21668 -13.331776 -3153.4606 -2157.9188 0 1143500 -2157.9638 -2157.9638 167.91322 34.047606 240.33174 229.36032 -2157.9638 0 1143600 -2157.9661 -2157.9661 54.234785 27.946943 63.098139 71.659271 -2157.9661 0 1143700 -2157.9664 -2157.9664 -1.5362085 -0.67128317 -2.1070388 -1.8303036 -2157.9664 0 1143800 -2157.9664 -2157.9664 0.67182803 1.8392804 -2.6148433 2.791047 -2157.9664 0 1143900 -2157.9664 -2157.9664 -0.15577015 -0.17580018 -0.15066982 -0.14084044 -2157.9664 0 1144000 -2157.9664 -2157.9664 0.02382793 0.023833824 0.032661819 0.014988146 -2157.9664 0 1144100 -2157.9664 -2157.9664 0.013654932 0.012092891 0.00036445859 0.028507445 -2157.9664 0 1144149 -2157.9664 -2157.9664 -0.0079767741 0.012390429 -0.021208284 -0.015112468 -2157.9664 0 Loop time of 1.4086 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.91880631 -2157.96643451 -2157.96643451 Force two-norm initial, final = 12.0898 0.000124408 Force max component initial, final = 11.87 7.98075e-05 Final line search alpha, max atom move = 1 7.98075e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86267 | 0.86267 | 0.86267 | 0.0 | 61.24 Neigh | 0.36845 | 0.36845 | 0.36845 | 0.0 | 26.16 Comm | 0.061202 | 0.061202 | 0.061202 | 0.0 | 4.34 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.1153 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 350 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144149 -2158.7917 -2158.7917 -1202.3984 233.74809 -16.062277 -3824.881 -2158.7917 0 1144200 -2158.8592 -2158.8592 -115.24445 -302.91806 -7.6882131 -35.127089 -2158.8592 0 1144300 -2158.8626 -2158.8626 -5.6249449 -1.6112011 -10.523654 -4.7399796 -2158.8626 0 1144400 -2158.8626 -2158.8626 12.470653 23.730511 2.1680946 11.513354 -2158.8626 0 1144500 -2158.8627 -2158.8627 -1.221248 -1.7204474 -0.83156937 -1.1117271 -2158.8627 0 1144600 -2158.8627 -2158.8627 0.30793927 0.89270566 -0.71601766 0.7471298 -2158.8627 0 1144700 -2158.8627 -2158.8627 0.15072611 0.015392515 0.11553486 0.32125095 -2158.8627 0 1144800 -2158.8627 -2158.8627 0.061407582 -0.032287114 0.082611425 0.13389843 -2158.8627 0 1144900 -2158.8627 -2158.8627 -0.038980468 -0.093321331 -0.035352059 0.011731987 -2158.8627 0 1145000 -2158.8627 -2158.8627 0.00083897864 -0.0048685632 0.0036268205 0.0037586786 -2158.8627 0 1145032 -2158.8627 -2158.8627 9.1500694e-06 -4.2846584e-05 1.9447294e-05 5.0849498e-05 -2158.8627 0 Loop time of 1.69342 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.79167487 -2158.86265934 -2158.86265934 Force two-norm initial, final = 14.6483 2.89979e-07 Force max component initial, final = 14.3926 1.91341e-07 Final line search alpha, max atom move = 1 1.91341e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 62.67 Neigh | 0.41842 | 0.41842 | 0.41842 | 0.0 | 24.71 Comm | 0.073258 | 0.073258 | 0.073258 | 0.0 | 4.33 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1391 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 412 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145032 -2159.8451 -2159.8451 -1409.19 237.48637 -0.5199752 -4464.5365 -2159.8451 0 1145100 -2159.94 -2159.94 57.473732 51.126497 12.03782 109.25688 -2159.94 0 1145200 -2159.9435 -2159.9435 2.555355 11.916457 2.2499135 -6.5003054 -2159.9435 0 1145300 -2159.9439 -2159.9439 -15.399775 -17.449032 10.25121 -39.001502 -2159.9439 0 1145400 -2159.944 -2159.944 -0.38519857 0.15287054 -0.47450577 -0.83396048 -2159.944 0 1145500 -2159.944 -2159.944 0.15806434 0.058952316 -0.016181152 0.43142185 -2159.944 0 1145600 -2159.944 -2159.944 0.0037028169 0.019553684 -0.047061583 0.03861635 -2159.944 0 1145700 -2159.944 -2159.944 0.018054694 -0.0098121449 0.015598995 0.048377232 -2159.944 0 1145726 -2159.944 -2159.944 0.0040607501 -0.007487921 0.029698834 -0.010028663 -2159.944 0 Loop time of 1.43168 on 1 procs for 694 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 = -2159.84507955 -2159.94397018 -2159.94397018 Force two-norm initial, final = 17.0885 0.000159466 Force max component initial, final = 16.793 0.000111664 Final line search alpha, max atom move = 1 0.000111664 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83014 | 0.83014 | 0.83014 | 0.0 | 57.98 Neigh | 0.42676 | 0.42676 | 0.42676 | 0.0 | 29.81 Comm | 0.063777 | 0.063777 | 0.063777 | 0.0 | 4.45 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1101 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 423 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145726 -2161.0867 -2161.0867 -1627.0432 188.05016 3.7746998 -5072.9546 -2161.0867 0 1145800 -2161.2135 -2161.2135 -22.306718 -18.239271 -22.662503 -26.01838 -2161.2135 0 1145900 -2161.2169 -2161.2169 -45.026868 -8.9757368 -130.67368 4.5688083 -2161.2169 0 1146000 -2161.2172 -2161.2172 1.0490497 -29.885347 -8.1116869 41.144183 -2161.2172 0 1146100 -2161.2173 -2161.2173 17.305013 9.7084811 18.558738 23.64782 -2161.2173 0 1146200 -2161.2173 -2161.2173 7.3120917 6.5106306 5.6441078 9.7815368 -2161.2173 0 1146300 -2161.2173 -2161.2173 8.4903145 5.1612166 6.8555737 13.454153 -2161.2173 0 1146387 -2161.2173 -2161.2173 -0.02077149 -0.021007464 -0.06203619 0.020729185 -2161.2173 0 Loop time of 1.58172 on 1 procs for 661 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 = -2161.08673166 -2161.21734665 -2161.21734665 Force two-norm initial, final = 19.4018 0.000472353 Force max component initial, final = 19.0727 0.000233128 Final line search alpha, max atom move = 1 0.000233128 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86356 | 0.86356 | 0.86356 | 0.0 | 54.60 Neigh | 0.53584 | 0.53584 | 0.53584 | 0.0 | 33.88 Comm | 0.069877 | 0.069877 | 0.069877 | 0.0 | 4.42 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1115 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 508 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146387 -2162.5179 -2162.5179 -1856.9939 70.503741 15.190308 -5656.6759 -2162.5179 0 1146400 -2162.6504 -2162.6504 132.45905 170.7522 83.714513 142.91045 -2162.6504 0 1146500 -2162.6825 -2162.6825 15.281833 -16.289394 12.651787 49.483108 -2162.6825 0 1146600 -2162.6828 -2162.6828 -0.4497678 -1.4573598 -0.78600475 0.89406115 -2162.6828 0 1146700 -2162.6829 -2162.6829 1.4722359 5.1087096 1.6197234 -2.3117254 -2162.6829 0 1146800 -2162.6829 -2162.6829 -6.7760348 -5.461441 -3.3096216 -11.557042 -2162.6829 0 1146900 -2162.6829 -2162.6829 1.087323 2.8394186 -0.38943644 0.81198696 -2162.6829 0 1147000 -2162.6829 -2162.6829 0.11166855 -0.10976212 0.07074842 0.37401935 -2162.6829 0 1147100 -2162.6829 -2162.6829 -0.0038893355 -0.022249716 0.025674135 -0.015092426 -2162.6829 0 1147200 -2162.6829 -2162.6829 -0.0055674503 -0.0058531038 -0.0050060191 -0.0058432279 -2162.6829 0 1147300 -2162.6829 -2162.6829 0.0045811533 0.0063194672 0.00096981271 0.0064541799 -2162.6829 0 1147362 -2162.6829 -2162.6829 0.00011993563 0.0022739928 0.001925399 -0.0038395849 -2162.6829 0 Loop time of 2.3318 on 1 procs for 975 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 = -2162.51794698 -2162.68288562 -2162.68288562 Force two-norm initial, final = 21.6153 1.84326e-05 Force max component initial, final = 21.2561 1.44284e-05 Final line search alpha, max atom move = 1 1.44284e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 68.12 Neigh | 0.45453 | 0.45453 | 0.45453 | 0.0 | 19.49 Comm | 0.088113 | 0.088113 | 0.088113 | 0.0 | 3.78 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Other | | 0.1993 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 409 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147362 -2164.126 -2164.126 -2012.1631 -47.511241 72.606961 -6061.585 -2164.126 0 1147400 -2164.3068 -2164.3068 -183.59899 -85.015625 -261.65206 -204.12929 -2164.3068 0 1147500 -2164.32 -2164.32 11.549077 103.70977 32.418548 -101.48108 -2164.32 0 1147600 -2164.3214 -2164.3214 -33.197479 -20.120748 -14.189382 -65.282308 -2164.3214 0 1147700 -2164.3215 -2164.3215 -5.318236 -5.3828136 -1.0806104 -9.491284 -2164.3215 0 1147800 -2164.3215 -2164.3215 -2.7275764 -3.9077397 -2.5332409 -1.7417487 -2164.3215 0 1147900 -2164.3215 -2164.3215 -0.13910159 0.77207687 0.064319899 -1.2537015 -2164.3215 0 1148000 -2164.3215 -2164.3215 0.006179631 0.0089562146 -0.020638291 0.03022097 -2164.3215 0 1148046 -2164.3215 -2164.3215 0.0067106689 0.0044986662 0.0044746744 0.011158666 -2164.3215 0 Loop time of 1.64483 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.12597036 -2164.32147299 -2164.32147299 Force two-norm initial, final = 23.1652 5.40736e-05 Force max component initial, final = 22.7645 4.19087e-05 Final line search alpha, max atom move = 1 4.19087e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90731 | 0.90731 | 0.90731 | 0.0 | 55.16 Neigh | 0.53565 | 0.53565 | 0.53565 | 0.0 | 32.57 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 4.51 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.05 Other | | 0.1267 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 488 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148046 -2165.8692 -2165.8692 -2137.979 -256.50678 147.87515 -6305.3054 -2165.8692 0 1148100 -2166.0732 -2166.0732 -261.79903 -737.69489 -112.5557 64.853485 -2166.0732 0 1148200 -2166.0857 -2166.0857 50.367054 185.17555 108.2188 -142.29319 -2166.0857 0 1148300 -2166.0865 -2166.0865 -14.314751 -14.0247 12.893692 -41.813246 -2166.0865 0 1148400 -2166.0866 -2166.0866 0.79645319 -2.0564085 2.495501 1.9502671 -2166.0866 0 1148500 -2166.0866 -2166.0866 -21.479459 3.1117753 -33.185044 -34.365109 -2166.0866 0 1148600 -2166.0866 -2166.0866 0.011414172 0.0010675181 0.028368174 0.0048068252 -2166.0866 0 1148700 -2166.0866 -2166.0866 -0.01100923 -0.14514845 0.2147706 -0.10264983 -2166.0866 0 1148800 -2166.0866 -2166.0866 0.00084608822 -0.050397285 0.045265372 0.0076701776 -2166.0866 0 1148804 -2166.0866 -2166.0866 -0.00017234737 -0.013219789 0.029036128 -0.016333381 -2166.0866 0 Loop time of 1.59621 on 1 procs for 758 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 = -2165.86924542 -2166.08661587 -2166.08661587 Force two-norm initial, final = 24.1185 0.000246707 Force max component initial, final = 23.6653 0.000108916 Final line search alpha, max atom move = 1 0.000108916 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89579 | 0.89579 | 0.89579 | 0.0 | 56.12 Neigh | 0.51863 | 0.51863 | 0.51863 | 0.0 | 32.49 Comm | 0.069667 | 0.069667 | 0.069667 | 0.0 | 4.36 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1111 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 486 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148804 -2167.6679 -2167.6679 -2145.3789 -501.81083 291.95256 -6226.2784 -2167.6679 0 1148900 -2167.8774 -2167.8774 -329.87022 -667.84321 65.020187 -386.78764 -2167.8774 0 1149000 -2167.8829 -2167.8829 26.642172 -19.005194 -2.6883523 101.62006 -2167.8829 0 1149100 -2167.8832 -2167.8832 -7.6560131 1.7860782 -6.3172355 -18.436882 -2167.8832 0 1149200 -2167.8832 -2167.8832 -0.56124384 -0.66678856 -1.2233178 0.20637484 -2167.8832 0 1149300 -2167.8832 -2167.8832 1.291402 -0.21579735 0.91653901 3.1734643 -2167.8832 0 1149400 -2167.8832 -2167.8832 -0.098994188 -0.098677103 -0.44239212 0.24408666 -2167.8832 0 1149500 -2167.8832 -2167.8832 -0.020683461 -0.019150303 -0.02557334 -0.017326741 -2167.8832 0 1149558 -2167.8832 -2167.8832 0.017294334 0.036748289 0.042022759 -0.026888045 -2167.8832 0 Loop time of 1.4377 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.66789474 -2167.88318896 -2167.88318896 Force two-norm initial, final = 23.891 0.00024548 Force max component initial, final = 23.3539 0.000157529 Final line search alpha, max atom move = 1 0.000157529 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82516 | 0.82516 | 0.82516 | 0.0 | 57.39 Neigh | 0.44546 | 0.44546 | 0.44546 | 0.0 | 30.98 Comm | 0.063895 | 0.063895 | 0.063895 | 0.0 | 4.44 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.1023 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 483 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149558 -2169.3729 -2169.3729 -2011.7191 -821.05451 484.61489 -5698.7178 -2169.3729 0 1149600 -2169.5418 -2169.5418 -530.57633 -973.69512 319.05488 -937.08876 -2169.5418 0 1149700 -2169.5545 -2169.5545 22.573931 -24.082896 87.688398 4.1162914 -2169.5545 0 1149800 -2169.5556 -2169.5556 9.1529604 3.9513336 12.161798 11.345749 -2169.5556 0 1149900 -2169.5556 -2169.5556 6.6216596 7.1559957 7.2893164 5.4196667 -2169.5556 0 1150000 -2169.5556 -2169.5556 -2.2011284 -10.200648 -7.8946052 11.491868 -2169.5556 0 1150100 -2169.5556 -2169.5556 1.7289322 -0.88233184 4.8277618 1.2413666 -2169.5556 0 1150109 -2169.5556 -2169.5556 0.10795174 0.10220862 0.17622627 0.045420322 -2169.5556 0 Loop time of 1.32872 on 1 procs for 551 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 = -2169.37293091 -2169.55561573 -2169.55561573 Force two-norm initial, final = 22.066 0.000948025 Force max component initial, final = 21.3622 0.000660215 Final line search alpha, max atom move = 1 0.000660215 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64175 | 0.64175 | 0.64175 | 0.0 | 48.30 Neigh | 0.52757 | 0.52757 | 0.52757 | 0.0 | 39.71 Comm | 0.060124 | 0.060124 | 0.060124 | 0.0 | 4.52 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.09852 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 515 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150109 -2170.7844 -2170.7844 -1636.6839 -1139.0223 772.49529 -4543.5246 -2170.7844 0 1150200 -2170.898 -2170.898 -5.7768119 -3.4548739 20.693289 -34.568851 -2170.898 0 1150300 -2170.9006 -2170.9006 -9.7882747 0.36354068 -2.791854 -26.936511 -2170.9006 0 1150400 -2170.9007 -2170.9007 -15.050128 -4.3947407 -21.563698 -19.191946 -2170.9007 0 1150500 -2170.9007 -2170.9007 0.15034232 0.17792227 0.20691189 0.066192811 -2170.9007 0 1150600 -2170.9007 -2170.9007 -0.0078329432 -1.0977212 -0.35201443 1.4262368 -2170.9007 0 1150700 -2170.9007 -2170.9007 0.14611619 0.1584214 0.18914495 0.090782223 -2170.9007 0 1150786 -2170.9007 -2170.9007 0.10514884 0.10193033 0.058643861 0.15487232 -2170.9007 0 Loop time of 1.31299 on 1 procs for 677 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 = -2170.78440993 -2170.90068703 -2170.90068703 Force two-norm initial, final = 18.1138 0.000856511 Force max component initial, final = 17.0227 0.000580307 Final line search alpha, max atom move = 1 0.000580307 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81091 | 0.81091 | 0.81091 | 0.0 | 61.76 Neigh | 0.34302 | 0.34302 | 0.34302 | 0.0 | 26.13 Comm | 0.057163 | 0.057163 | 0.057163 | 0.0 | 4.35 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.101 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 353 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150786 -2171.6861 -2171.6861 -1112.1083 -1491.8054 1067.2836 -2911.8031 -2171.6861 0 1150800 -2171.7228 -2171.7228 564.02172 866.31887 455.07908 370.66721 -2171.7228 0 1150900 -2171.7314 -2171.7314 90.864232 44.54387 79.171387 148.87744 -2171.7314 0 1151000 -2171.7317 -2171.7317 -23.913523 -26.455084 -36.291182 -8.9943037 -2171.7317 0 1151100 -2171.7317 -2171.7317 -1.9800283 -2.5811083 -2.1469165 -1.2120602 -2171.7317 0 1151200 -2171.7317 -2171.7317 -0.61246603 0.41617858 -0.80622449 -1.4473522 -2171.7317 0 1151300 -2171.7317 -2171.7317 -2.1177376 -1.0544281 -2.4460229 -2.8527617 -2171.7317 0 1151400 -2171.7317 -2171.7317 0.077058654 0.25187223 0.13297632 -0.1536726 -2171.7317 0 1151442 -2171.7317 -2171.7317 -0.016126355 -0.019004902 0.0030950566 -0.03246922 -2171.7317 0 Loop time of 1.33799 on 1 procs for 656 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.68610602 -2171.7316662 -2171.7316662 Force two-norm initial, final = 13.069 0.00014329 Force max component initial, final = 10.9049 0.000121607 Final line search alpha, max atom move = 1 0.000121607 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78705 | 0.78705 | 0.78705 | 0.0 | 58.82 Neigh | 0.38684 | 0.38684 | 0.38684 | 0.0 | 28.91 Comm | 0.059069 | 0.059069 | 0.059069 | 0.0 | 4.41 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1041 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 370 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151442 -2171.9649 -2171.9649 -314.57681 -1531.7803 1400.0743 -812.02436 -2171.9649 0 1151500 -2171.9695 -2171.9695 3.2615276 4.1946727 -4.7890309 10.378941 -2171.9695 0 1151600 -2171.9697 -2171.9697 -2.8850287 3.5003705 -16.973997 4.8185401 -2171.9697 0 1151700 -2171.9697 -2171.9697 -0.48308395 0.90659823 -0.39364649 -1.9622036 -2171.9697 0 1151800 -2171.9697 -2171.9697 -0.35624042 -0.56613292 -0.038293434 -0.4642949 -2171.9697 0 1151900 -2171.9697 -2171.9697 -0.021454925 -0.057398093 -0.0027233879 -0.0042432938 -2171.9697 0 1152000 -2171.9697 -2171.9697 -0.0022724262 0.00091387168 -0.0075087522 -0.00022239803 -2171.9697 0 1152100 -2171.9697 -2171.9697 0.00026374938 -0.00018131289 -0.0024642247 0.0034367857 -2171.9697 0 1152200 -2171.9697 -2171.9697 2.2395786e-07 1.3967797e-06 1.2731368e-06 -1.9980429e-06 -2171.9697 0 1152219 -2171.9697 -2171.9697 -1.3453867e-05 -7.7558781e-06 -1.0482527e-05 -2.2123197e-05 -2171.9697 0 Loop time of 1.29918 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.9648899 -2171.96970704 -2171.96970704 Force two-norm initial, final = 8.36687 9.61997e-08 Force max component initial, final = 5.73514 8.2833e-08 Final line search alpha, max atom move = 1 8.2833e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8903 | 0.8903 | 0.8903 | 0.0 | 68.53 Neigh | 0.24162 | 0.24162 | 0.24162 | 0.0 | 18.60 Comm | 0.053561 | 0.053561 | 0.053561 | 0.0 | 4.12 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1127 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48417 ave 48417 max 48417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48417 Ave neighs/atom = 417.388 Neighbor list builds = 254 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152219 -2171.6848 -2171.6848 368.88979 -1498.3897 1586.9808 1018.0783 -2171.6848 0 1152300 -2171.6913 -2171.6913 5.847737 9.3834292 5.091276 3.0685058 -2171.6913 0 1152400 -2171.6914 -2171.6914 7.6539368 14.077474 -2.1257391 11.010075 -2171.6914 0 1152500 -2171.6914 -2171.6914 -0.14588391 0.85512742 -0.5055323 -0.78724685 -2171.6914 0 1152600 -2171.6914 -2171.6914 -0.20346126 0.5691993 0.23281394 -1.412397 -2171.6914 0 1152700 -2171.6914 -2171.6914 -0.289004 -0.73894981 -1.2796733 1.1516111 -2171.6914 0 1152800 -2171.6914 -2171.6914 0.0026617283 0.0090349499 -0.0097230195 0.0086732544 -2171.6914 0 1152900 -2171.6914 -2171.6914 0.0053087124 0.01119315 -0.0016545311 0.0063875183 -2171.6914 0 1153000 -2171.6914 -2171.6914 -0.0016539351 -0.0034100504 0.0017845506 -0.0033363054 -2171.6914 0 1153100 -2171.6914 -2171.6914 -0.00019354651 0.00067197668 -0.0010063936 -0.0002462226 -2171.6914 0 1153200 -2171.6914 -2171.6914 -0.00030911822 -0.00057361349 -9.3097981e-05 -0.00026064319 -2171.6914 0 1153300 -2171.6914 -2171.6914 3.9559306e-06 -0.00012968175 0.00012690323 1.4646308e-05 -2171.6914 0 1153400 -2171.6914 -2171.6914 -9.2513656e-08 -5.1014178e-09 -2.5023601e-07 -2.2203544e-08 -2171.6914 0 1153476 -2171.6914 -2171.6914 2.8039156e-09 4.5477014e-09 4.3611843e-09 -4.9713902e-10 -2171.6914 0 Loop time of 2.16047 on 1 procs for 1257 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 = -2171.68475895 -2171.69144649 -2171.69144649 Force two-norm initial, final = 9.05062 4.16874e-11 Force max component initial, final = 5.9414 1.70317e-11 Final line search alpha, max atom move = 1 1.70317e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5559 | 1.5559 | 1.5559 | 0.0 | 72.02 Neigh | 0.33375 | 0.33375 | 0.33375 | 0.0 | 15.45 Comm | 0.090797 | 0.090797 | 0.090797 | 0.0 | 4.20 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.06 Other | | 0.1784 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 286 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153476 -2171.0507 -2171.0507 878.29376 -1324.1767 1654.4593 2304.5987 -2171.0507 0 1153500 -2171.074 -2171.074 -248.53141 -718.48633 -2.3633678 -24.744541 -2171.074 0 1153600 -2171.0773 -2171.0773 61.940304 136.53991 42.893201 6.3878042 -2171.0773 0 1153700 -2171.0776 -2171.0776 -8.3521705 -10.094531 -0.74042131 -14.22156 -2171.0776 0 1153800 -2171.0776 -2171.0776 -0.14633721 3.9535933 -3.1624839 -1.2301211 -2171.0776 0 1153900 -2171.0776 -2171.0776 0.54631275 0.69935565 0.76903772 0.17054487 -2171.0776 0 1154000 -2171.0776 -2171.0776 0.37794412 -0.11026847 0.62560074 0.61850007 -2171.0776 0 1154100 -2171.0776 -2171.0776 -0.043150059 0.0028175149 -0.052814673 -0.079453018 -2171.0776 0 1154200 -2171.0776 -2171.0776 -1.6931178e-05 -0.00049191929 0.00045395175 -1.2825993e-05 -2171.0776 0 1154227 -2171.0776 -2171.0776 3.7018931e-06 4.3845483e-05 -4.9615765e-05 1.6875961e-05 -2171.0776 0 Loop time of 1.2856 on 1 procs for 751 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 = -2171.05071153 -2171.07757016 -2171.07757016 Force two-norm initial, final = 11.8525 4.26851e-07 Force max component initial, final = 8.62872 1.85768e-07 Final line search alpha, max atom move = 1 1.85768e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8389 | 0.8389 | 0.8389 | 0.0 | 65.25 Neigh | 0.2861 | 0.2861 | 0.2861 | 0.0 | 22.25 Comm | 0.055563 | 0.055563 | 0.055563 | 0.0 | 4.32 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1041 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48333 ave 48333 max 48333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48333 Ave neighs/atom = 416.664 Neighbor list builds = 304 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154227 -2170.2784 -2170.2784 1079.0708 -1121.1442 1483.2179 2875.1387 -2170.2784 0 1154300 -2170.3173 -2170.3173 -119.0452 -122.52984 -278.2947 43.688928 -2170.3173 0 1154400 -2170.3185 -2170.3185 -10.035107 -8.0969316 -40.266112 18.257723 -2170.3185 0 1154500 -2170.3187 -2170.3187 -0.63538943 -1.7049073 -8.8474264 8.6461654 -2170.3187 0 1154600 -2170.3187 -2170.3187 -2.5263923 -9.6011153 -0.69461878 2.7165571 -2170.3187 0 1154700 -2170.3187 -2170.3187 -0.57762998 -0.27085058 -0.97152272 -0.49051662 -2170.3187 0 1154800 -2170.3187 -2170.3187 0.069479263 -0.79025625 0.7208399 0.27785414 -2170.3187 0 1154900 -2170.3187 -2170.3187 0.28580249 0.47529026 0.36089294 0.021224263 -2170.3187 0 1155000 -2170.3187 -2170.3187 0.00085557835 -0.00077125289 0.0020246906 0.0013132973 -2170.3187 0 1155100 -2170.3187 -2170.3187 0.0010698067 -6.4289511e-05 -0.0019220436 0.0051957532 -2170.3187 0 1155146 -2170.3187 -2170.3187 0.00054629792 -0.0072669396 0.0044580933 0.0044477401 -2170.3187 0 Loop time of 1.6224 on 1 procs for 919 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 = -2170.2784095 -2170.31867812 -2170.31867812 Force two-norm initial, final = 13.0074 3.70033e-05 Force max component initial, final = 10.767 2.7225e-05 Final line search alpha, max atom move = 1 2.7225e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 63.44 Neigh | 0.39579 | 0.39579 | 0.39579 | 0.0 | 24.40 Comm | 0.06888 | 0.06888 | 0.06888 | 0.0 | 4.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.06 Other | | 0.1274 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 Neighbor list builds = 416 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155146 -2169.5178 -2169.5178 1092.27 -924.90558 1267.9361 2933.7796 -2169.5178 0 1155200 -2169.5554 -2169.5554 97.78872 438.71275 -227.05962 81.71303 -2169.5554 0 1155300 -2169.5577 -2169.5577 32.780816 5.8146597 49.391587 43.1362 -2169.5577 0 1155400 -2169.5581 -2169.5581 6.0587116 15.206125 6.808356 -3.8383463 -2169.5581 0 1155500 -2169.5581 -2169.5581 -18.077879 -7.2325924 -10.77103 -36.230014 -2169.5581 0 1155600 -2169.5581 -2169.5581 -0.189557 -0.19901276 -0.22323679 -0.14642145 -2169.5581 0 1155700 -2169.5581 -2169.5581 -0.33733139 -0.15376116 -0.36858589 -0.48964712 -2169.5581 0 1155800 -2169.5581 -2169.5581 -0.024474332 0.11412241 -0.12110037 -0.06644504 -2169.5581 0 1155900 -2169.5581 -2169.5581 0.19777295 0.46221018 -0.71593067 0.84703935 -2169.5581 0 1155938 -2169.5581 -2169.5581 0.093108542 -0.12538438 0.1275298 0.2771802 -2169.5581 0 Loop time of 1.43652 on 1 procs for 792 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 = -2169.51782769 -2169.55807088 -2169.55807088 Force two-norm initial, final = 12.6552 0.00127826 Force max component initial, final = 10.9891 0.00103819 Final line search alpha, max atom move = 1 0.00103819 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91304 | 0.91304 | 0.91304 | 0.0 | 63.56 Neigh | 0.34658 | 0.34658 | 0.34658 | 0.0 | 24.13 Comm | 0.061183 | 0.061183 | 0.061183 | 0.0 | 4.26 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1147 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48329 ave 48329 max 48329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48329 Ave neighs/atom = 416.629 Neighbor list builds = 376 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155938 -2168.8574 -2168.8574 972.08396 -698.82661 1035.5795 2579.499 -2168.8574 0 1156000 -2168.8874 -2168.8874 -0.75630502 9.4371313 -42.779665 31.073619 -2168.8874 0 1156100 -2168.8886 -2168.8886 -2.6043047 -0.31035197 -3.6672067 -3.8353556 -2168.8886 0 1156200 -2168.8886 -2168.8886 -10.154738 1.5012311 -16.516369 -15.449075 -2168.8886 0 1156300 -2168.8886 -2168.8886 0.48495828 0.63383553 0.38996747 0.43107185 -2168.8886 0 1156400 -2168.8886 -2168.8886 0.093557808 0.11768236 0.066603466 0.096387593 -2168.8886 0 1156500 -2168.8886 -2168.8886 0.099436861 0.1860696 0.048040765 0.064200222 -2168.8886 0 1156569 -2168.8886 -2168.8886 -0.038050977 -0.076065822 -0.0071620927 -0.030925017 -2168.8886 0 Loop time of 1.15654 on 1 procs for 631 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 = -2168.85735995 -2168.88861122 -2168.88861122 Force two-norm initial, final = 10.9107 0.000381145 Force max component initial, final = 9.66438 0.000285077 Final line search alpha, max atom move = 1 0.000285077 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 61.60 Neigh | 0.3044 | 0.3044 | 0.3044 | 0.0 | 26.32 Comm | 0.049953 | 0.049953 | 0.049953 | 0.0 | 4.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.08895 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 326 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156569 -2168.3438 -2168.3438 743.33604 -515.94325 742.52925 2003.4221 -2168.3438 0 1156600 -2168.3612 -2168.3612 44.967504 24.548059 24.597079 85.757376 -2168.3612 0 1156700 -2168.3629 -2168.3629 3.2935666 3.411319 4.3058278 2.1635529 -2168.3629 0 1156800 -2168.3629 -2168.3629 -0.76455427 -4.9884431 1.2438838 1.4508965 -2168.3629 0 1156900 -2168.363 -2168.363 -0.6323952 -2.4760979 -0.43147659 1.0103889 -2168.363 0 1157000 -2168.363 -2168.363 -0.032850154 -0.076912673 -0.0095109006 -0.012126888 -2168.363 0 1157100 -2168.363 -2168.363 0.15593731 -0.13057361 0.0450637 0.55332184 -2168.363 0 1157159 -2168.363 -2168.363 0.059448452 -0.017269639 0.11346337 0.08215163 -2168.363 0 Loop time of 1.03953 on 1 procs for 590 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 = -2168.34384972 -2168.36295224 -2168.36295224 Force two-norm initial, final = 8.37318 0.000577706 Force max component initial, final = 7.50767 0.000425254 Final line search alpha, max atom move = 1 0.000425254 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65129 | 0.65129 | 0.65129 | 0.0 | 62.65 Neigh | 0.26256 | 0.26256 | 0.26256 | 0.0 | 25.26 Comm | 0.044804 | 0.044804 | 0.044804 | 0.0 | 4.31 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.0802 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48321 ave 48321 max 48321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48321 Ave neighs/atom = 416.56 Neighbor list builds = 284 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157159 -2168.0025 -2168.0025 514.8605 -308.41837 498.50405 1354.4958 -2168.0025 0 1157200 -2168.0104 -2168.0104 31.129695 52.541112 5.0599292 35.788043 -2168.0104 0 1157300 -2168.0112 -2168.0112 10.930041 17.32767 -6.9049378 22.367389 -2168.0112 0 1157400 -2168.0112 -2168.0112 0.42738942 0.16729922 0.53060753 0.58426149 -2168.0112 0 1157500 -2168.0112 -2168.0112 1.3701039 2.1494743 0.45572753 1.5051098 -2168.0112 0 1157600 -2168.0112 -2168.0112 0.043067889 0.056911972 -0.0041657928 0.076457487 -2168.0112 0 1157700 -2168.0112 -2168.0112 0.0017576293 0.002779226 -0.010129664 0.012623326 -2168.0112 0 1157800 -2168.0112 -2168.0112 -0.00095649711 -0.001049615 -0.0059889442 0.0041690679 -2168.0112 0 1157900 -2168.0112 -2168.0112 -4.4546594e-06 6.3432616e-05 5.5410978e-05 -0.00013220757 -2168.0112 0 1158000 -2168.0112 -2168.0112 -3.5451204e-07 1.0237661e-06 -4.2113534e-07 -1.6661668e-06 -2168.0112 0 1158067 -2168.0112 -2168.0112 -6.4569636e-08 9.2566921e-09 3.5349062e-08 -2.3831466e-07 -2168.0112 0 Loop time of 1.46671 on 1 procs for 908 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 = -2168.00251613 -2168.01121088 -2168.01121088 Force two-norm initial, final = 5.62207 1.19047e-09 Force max component initial, final = 5.07673 8.93205e-10 Final line search alpha, max atom move = 1 8.93205e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 71.34 Neigh | 0.2273 | 0.2273 | 0.2273 | 0.0 | 15.50 Comm | 0.059657 | 0.059657 | 0.059657 | 0.0 | 4.07 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1322 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 242 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158067 -2167.8465 -2167.8465 235.02764 -162.39688 231.23307 636.24674 -2167.8465 0 1158100 -2167.8482 -2167.8482 -22.879727 35.665146 -109.05258 4.7482573 -2167.8482 0 1158200 -2167.8484 -2167.8484 12.588219 20.047695 23.898539 -6.1815773 -2167.8484 0 1158300 -2167.8484 -2167.8484 2.2358968 3.3059668 3.7119073 -0.31018356 -2167.8484 0 1158400 -2167.8484 -2167.8484 0.63927903 0.057963824 0.67977614 1.1800971 -2167.8484 0 1158500 -2167.8484 -2167.8484 0.0056208038 -0.025549349 0.023447399 0.018964361 -2167.8484 0 1158600 -2167.8484 -2167.8484 0.032002705 0.022471682 0.039537271 0.033999162 -2167.8484 0 1158700 -2167.8484 -2167.8484 0.0052893252 0.0024559114 0.0075471682 0.005864896 -2167.8484 0 1158800 -2167.8484 -2167.8484 7.1184215e-05 6.6868503e-05 8.2023577e-05 6.4660565e-05 -2167.8484 0 1158900 -2167.8484 -2167.8484 -1.35031e-06 -1.0745347e-06 -8.8822048e-07 -2.0881747e-06 -2167.8484 0 1158940 -2167.8484 -2167.8484 -2.6440442e-07 -2.398813e-07 -2.8650414e-07 -2.6682783e-07 -2167.8484 0 Loop time of 1.50901 on 1 procs for 873 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 = -2167.84650903 -2167.8484262 -2167.8484262 Force two-norm initial, final = 2.65103 1.76877e-09 Force max component initial, final = 2.38497 1.07401e-09 Final line search alpha, max atom move = 1 1.07401e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 71.50 Neigh | 0.22803 | 0.22803 | 0.22803 | 0.0 | 15.11 Comm | 0.070706 | 0.070706 | 0.070706 | 0.0 | 4.69 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.1301 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48377 ave 48377 max 48377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48377 Ave neighs/atom = 417.043 Neighbor list builds = 240 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158940 -2167.8777 -2167.8777 -46.375597 6.3586935 -38.795992 -106.68949 -2167.8777 0 1159000 -2167.8778 -2167.8778 -1.1546057 -0.50806785 -0.75267628 -2.2030729 -2167.8778 0 1159100 -2167.8778 -2167.8778 0.011686024 -0.14353966 0.0022605881 0.17633715 -2167.8778 0 1159200 -2167.8778 -2167.8778 0.01064118 0.043700351 0.017926058 -0.029702868 -2167.8778 0 1159300 -2167.8778 -2167.8778 -0.018004638 0.36559514 -0.29262969 -0.12697936 -2167.8778 0 1159400 -2167.8778 -2167.8778 0.00079897276 0.00036993361 -0.00013774372 0.0021647284 -2167.8778 0 1159409 -2167.8778 -2167.8778 -0.00063425078 -7.9041917e-05 -0.0012971835 -0.00052652696 -2167.8778 0 Loop time of 0.771579 on 1 procs for 469 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 = -2167.87774979 -2167.87779975 -2167.87779975 Force two-norm initial, final = 0.432387 1.28367e-05 Force max component initial, final = 0.399949 4.86272e-06 Final line search alpha, max atom move = 1 4.86272e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54926 | 0.54926 | 0.54926 | 0.0 | 71.19 Neigh | 0.12626 | 0.12626 | 0.12626 | 0.0 | 16.36 Comm | 0.029689 | 0.029689 | 0.029689 | 0.0 | 3.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.06579 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159409 -2168.0961 -2168.0961 -311.2114 174.83919 -284.55697 -823.91642 -2168.0961 0 1159500 -2168.0993 -2168.0993 12.711541 41.670579 11.222781 -14.758736 -2168.0993 0 1159600 -2168.0993 -2168.0993 -0.031083899 -0.99693828 13.109407 -12.205721 -2168.0993 0 1159700 -2168.0993 -2168.0993 -0.090261709 -0.33554882 0.12742559 -0.0626619 -2168.0993 0 1159800 -2168.0993 -2168.0993 0.19641713 0.65816343 -0.27463026 0.20571822 -2168.0993 0 1159900 -2168.0993 -2168.0993 0.083266525 0.2904638 -0.10755594 0.066891708 -2168.0993 0 1160000 -2168.0993 -2168.0993 -0.3304185 -0.32143243 -0.80767382 0.13785075 -2168.0993 0 1160096 -2168.0993 -2168.0993 0.004279956 0.0015898144 -0.028739239 0.039989292 -2168.0993 0 Loop time of 1.238 on 1 procs for 687 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 = -2168.09605685 -2168.09931338 -2168.09931338 Force two-norm initial, final = 3.38548 0.000329872 Force max component initial, final = 3.08859 0.000149908 Final line search alpha, max atom move = 1 0.000149908 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81456 | 0.81456 | 0.81456 | 0.0 | 65.80 Neigh | 0.26788 | 0.26788 | 0.26788 | 0.0 | 21.64 Comm | 0.052115 | 0.052115 | 0.052115 | 0.0 | 4.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1025 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 260 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160096 -2168.4952 -2168.4952 -521.30438 405.70746 -516.93243 -1452.6882 -2168.4952 0 1160100 -2168.4975 -2168.4975 -311.05201 332.81399 578.25289 -1844.2229 -2168.4975 0 1160200 -2168.5058 -2168.5058 -63.828502 -143.70477 -109.62861 61.847872 -2168.5058 0 1160300 -2168.5059 -2168.5059 7.720651 -5.6810888 15.337022 13.50602 -2168.5059 0 1160400 -2168.5059 -2168.5059 0.51077934 0.64404835 0.45188131 0.43640836 -2168.5059 0 1160500 -2168.5059 -2168.5059 -0.036864167 3.1731018 -1.3763819 -1.9073124 -2168.5059 0 1160600 -2168.5059 -2168.5059 0.31377993 -0.24650054 0.56399674 0.62384358 -2168.5059 0 1160621 -2168.5059 -2168.5059 0.00073473548 0.028411555 -0.027074 0.00086665192 -2168.5059 0 Loop time of 1.1047 on 1 procs for 525 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 = -2168.49520093 -2168.5059254 -2168.5059254 Force two-norm initial, final = 6.07337 0.000161169 Force max component initial, final = 5.44525 0.000106479 Final line search alpha, max atom move = 1 0.000106479 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67083 | 0.67083 | 0.67083 | 0.0 | 60.73 Neigh | 0.28641 | 0.28641 | 0.28641 | 0.0 | 25.93 Comm | 0.058868 | 0.058868 | 0.058868 | 0.0 | 5.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.06 Other | | 0.08782 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 280 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160621 -2169.0595 -2169.0595 -766.38773 511.93383 -760.343 -2050.754 -2169.0595 0 1160700 -2169.0804 -2169.0804 -19.422527 -37.812371 -10.424509 -10.030702 -2169.0804 0 1160800 -2169.0809 -2169.0809 -2.0586423 -2.138346 -6.2375821 2.2000014 -2169.0809 0 1160900 -2169.081 -2169.081 -0.93432899 -1.1280427 -1.6051188 -0.069825463 -2169.081 0 1161000 -2169.081 -2169.081 -0.4449001 -1.1187466 0.41063124 -0.62658492 -2169.081 0 1161100 -2169.081 -2169.081 -0.37198918 -0.6828166 -0.27133445 -0.1618165 -2169.081 0 1161106 -2169.081 -2169.081 -0.26972378 -0.0036464303 -0.48199501 -0.32352989 -2169.081 0 Loop time of 1.19352 on 1 procs for 485 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 = -2169.0594956 -2169.08095454 -2169.08095454 Force two-norm initial, final = 8.55413 0.00239195 Force max component initial, final = 7.68605 0.00180621 Final line search alpha, max atom move = 1 0.00180621 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68336 | 0.68336 | 0.68336 | 0.0 | 57.26 Neigh | 0.37451 | 0.37451 | 0.37451 | 0.0 | 31.38 Comm | 0.049624 | 0.049624 | 0.049624 | 0.0 | 4.16 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.08532 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 334 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161106 -2169.7565 -2169.7565 -913.38615 706.59155 -982.412 -2464.338 -2169.7565 0 1161200 -2169.7876 -2169.7876 37.072624 20.44035 71.388342 19.389179 -2169.7876 0 1161300 -2169.7885 -2169.7885 -39.074856 -9.5941707 -79.183534 -28.446863 -2169.7885 0 1161400 -2169.7885 -2169.7885 -13.289833 -4.7673904 -14.180201 -20.921908 -2169.7885 0 1161500 -2169.7885 -2169.7885 -0.79378961 -1.0714161 -0.73221141 -0.57774133 -2169.7885 0 1161600 -2169.7885 -2169.7885 -0.10498021 -0.56109418 0.79619161 -0.55003805 -2169.7885 0 1161700 -2169.7885 -2169.7885 0.081558666 -0.1377584 0.44387953 -0.06144514 -2169.7885 0 1161800 -2169.7885 -2169.7885 -0.047080784 -0.091272221 -0.028319122 -0.021651008 -2169.7885 0 1161900 -2169.7885 -2169.7885 -0.0066093568 -0.016671555 -0.0050413637 0.0018848477 -2169.7885 0 1161973 -2169.7885 -2169.7885 -0.0040578862 0.030895299 -0.0091887288 -0.033880229 -2169.7885 0 Loop time of 1.801 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.75645421 -2169.78849168 -2169.78849168 Force two-norm initial, final = 10.4521 0.000176698 Force max component initial, final = 9.23441 0.000126962 Final line search alpha, max atom move = 1 0.000126962 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1616 | 1.1616 | 1.1616 | 0.0 | 64.49 Neigh | 0.40201 | 0.40201 | 0.40201 | 0.0 | 22.32 Comm | 0.076223 | 0.076223 | 0.076223 | 0.0 | 4.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.06 Other | | 0.1599 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 369 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161973 -2170.527 -2170.527 -1009.1981 887.54657 -1197.2042 -2717.9367 -2170.527 0 1162000 -2170.5616 -2170.5616 -126.79261 -157.36293 -178.88744 -44.127465 -2170.5616 0 1162100 -2170.5656 -2170.5656 -0.93634318 87.575503 -107.47903 17.0945 -2170.5656 0 1162200 -2170.5659 -2170.5659 -4.7855495 -0.9216246 -7.081313 -6.3537108 -2170.5659 0 1162300 -2170.5659 -2170.5659 -6.9851934 -0.3460934 -26.143157 5.5336704 -2170.5659 0 1162400 -2170.5659 -2170.5659 0.11521363 -0.33371285 1.1325495 -0.45319573 -2170.5659 0 1162500 -2170.5659 -2170.5659 -0.29023661 -0.19671904 -0.8287304 0.15473959 -2170.5659 0 1162600 -2170.5659 -2170.5659 -0.10668532 -0.03070769 -0.11696274 -0.17238552 -2170.5659 0 1162700 -2170.5659 -2170.5659 -0.03179893 -0.19926363 -0.018905611 0.12277245 -2170.5659 0 1162797 -2170.5659 -2170.5659 -0.0026409811 -0.0041619087 -0.0028992373 -0.00086179723 -2170.5659 0 Loop time of 1.72368 on 1 procs for 824 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 = -2170.52700644 -2170.56586344 -2170.56586344 Force two-norm initial, final = 11.787 2.17471e-05 Force max component initial, final = 10.1825 1.5586e-05 Final line search alpha, max atom move = 1 1.5586e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 63.07 Neigh | 0.41045 | 0.41045 | 0.41045 | 0.0 | 23.81 Comm | 0.074165 | 0.074165 | 0.074165 | 0.0 | 4.30 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.1507 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 372 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162797 -2171.2724 -2171.2724 -942.27079 1090.0505 -1382.5319 -2534.3309 -2171.2724 0 1162800 -2171.2752 -2171.2752 162.4396 -560.72522 599.49678 448.54723 -2171.2752 0 1162900 -2171.3072 -2171.3072 -20.062971 -15.346104 -42.988066 -1.8547427 -2171.3072 0 1163000 -2171.3077 -2171.3077 -2.7975496 -4.4275239 -3.5064944 -0.45863039 -2171.3077 0 1163100 -2171.3077 -2171.3077 -1.712774 -4.2026006 3.6364682 -4.5721895 -2171.3077 0 1163200 -2171.3077 -2171.3077 0.6253611 0.64474344 0.59314028 0.63819957 -2171.3077 0 1163300 -2171.3077 -2171.3077 -0.24386594 0.28640889 -5.0240973 4.0060906 -2171.3077 0 1163400 -2171.3077 -2171.3077 0.21952886 0.23124399 0.14822021 0.27912237 -2171.3077 0 1163480 -2171.3077 -2171.3077 0.01722811 0.011655166 0.037322394 0.0027067701 -2171.3077 0 Loop time of 1.51377 on 1 procs for 683 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 = -2171.27239269 -2171.30770122 -2171.30770122 Force two-norm initial, final = 11.7174 0.000177812 Force max component initial, final = 9.49229 0.00013978 Final line search alpha, max atom move = 1 0.00013978 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90282 | 0.90282 | 0.90282 | 0.0 | 59.64 Neigh | 0.41832 | 0.41832 | 0.41832 | 0.0 | 27.63 Comm | 0.065987 | 0.065987 | 0.065987 | 0.0 | 4.36 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Other | | 0.1256 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 362 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163480 -2171.8335 -2171.8335 -694.6665 1296.1223 -1503.4949 -1876.6269 -2171.8335 0 1163500 -2171.8503 -2171.8503 -104.15132 -354.57839 -170.96387 213.08829 -2171.8503 0 1163600 -2171.8533 -2171.8533 18.656101 2.9962696 47.944428 5.0276047 -2171.8533 0 1163700 -2171.8536 -2171.8536 -24.172273 -18.119998 -33.466297 -20.930523 -2171.8536 0 1163800 -2171.8536 -2171.8536 -0.74698232 -0.57338925 -0.11099181 -1.5565659 -2171.8536 0 1163900 -2171.8536 -2171.8536 0.55589007 -1.3144092 2.7392506 0.24282882 -2171.8536 0 1164000 -2171.8536 -2171.8536 0.25082536 0.37926046 0.77483703 -0.40162141 -2171.8536 0 1164100 -2171.8536 -2171.8536 -0.042804501 -0.020943365 -0.027629201 -0.079840937 -2171.8536 0 1164200 -2171.8536 -2171.8536 0.018391424 0.043698736 -0.00038239914 0.011857936 -2171.8536 0 1164300 -2171.8536 -2171.8536 -2.2461032e-06 -0.00016681784 -4.1495737e-05 0.00020157527 -2171.8536 0 1164387 -2171.8536 -2171.8536 4.0045323e-09 4.63977e-09 -2.3043011e-08 3.0416838e-08 -2171.8536 0 Loop time of 1.87331 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.83347123 -2171.85357852 -2171.85357852 Force two-norm initial, final = 10.3297 7.03606e-10 Force max component initial, final = 7.02733 1.33708e-10 Final line search alpha, max atom move = 1 1.33708e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 65.42 Neigh | 0.39704 | 0.39704 | 0.39704 | 0.0 | 21.19 Comm | 0.079099 | 0.079099 | 0.079099 | 0.0 | 4.22 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.06 Other | | 0.1703 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164387 -2172.0069 -2172.0069 -196.11405 1486.7224 -1518.9027 -556.16188 -2172.0069 0 1164400 -2172.0095 -2172.0095 84.471233 -28.939761 -111.03643 393.38989 -2172.0095 0 1164500 -2172.0099 -2172.0099 -1.792919 1.7016781 0.08880972 -7.1692448 -2172.0099 0 1164600 -2172.01 -2172.01 -0.38023967 -0.52233139 -0.40019123 -0.21819639 -2172.01 0 1164700 -2172.01 -2172.01 -1.097274 -1.1617423 -1.1887688 -0.94131079 -2172.01 0 1164800 -2172.01 -2172.01 -0.069512875 -0.10163897 -0.11057273 0.0036730795 -2172.01 0 1164900 -2172.01 -2172.01 -0.0036772355 0.0094921859 -0.006513597 -0.014010295 -2172.01 0 1165000 -2172.01 -2172.01 -0.06144852 -0.056823274 -0.088271173 -0.039251114 -2172.01 0 1165100 -2172.01 -2172.01 -0.01021371 -0.045482147 0.015879834 -0.001038818 -2172.01 0 1165200 -2172.01 -2172.01 -0.0052499886 -0.0039300958 -0.0033155925 -0.0085042774 -2172.01 0 1165300 -2172.01 -2172.01 -0.023063351 -0.0029197725 -0.048847719 -0.017422563 -2172.01 0 1165400 -2172.01 -2172.01 -0.0048197828 0.0056406686 -0.0069763038 -0.013123713 -2172.01 0 1165500 -2172.01 -2172.01 0.013344496 0.013351945 0.013349901 0.013331644 -2172.01 0 1165515 -2172.01 -2172.01 -0.00016539401 0.00010234539 2.551817e-05 -0.00062404558 -2172.01 0 Loop time of 1.94298 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.00687724 -2172.00995381 -2172.00995381 Force two-norm initial, final = 8.2368 3.05311e-06 Force max component initial, final = 5.68688 2.33652e-06 Final line search alpha, max atom move = 1 2.33652e-06 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 74.89 Neigh | 0.21468 | 0.21468 | 0.21468 | 0.0 | 11.05 Comm | 0.076479 | 0.076479 | 0.076479 | 0.0 | 3.94 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.07 Other | | 0.1951 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165515 -2171.6034 -2171.6034 539.67402 1592.1059 -1396.8916 1423.8078 -2171.6034 0 1165600 -2171.6146 -2171.6146 4.2711866 40.610404 32.608124 -60.404968 -2171.6146 0 1165700 -2171.6148 -2171.6148 -13.834663 4.1598258 -21.903439 -23.760375 -2171.6148 0 1165800 -2171.6148 -2171.6148 -1.9968261 0.56621933 -4.7807604 -1.7759372 -2171.6148 0 1165900 -2171.6148 -2171.6148 -0.1366084 -0.49037389 0.38421786 -0.30366917 -2171.6148 0 1166000 -2171.6148 -2171.6148 0.14053427 -0.1696367 0.37066258 0.22057694 -2171.6148 0 1166100 -2171.6148 -2171.6148 -0.16350438 -0.30802409 -0.086702407 -0.095786643 -2171.6148 0 1166200 -2171.6148 -2171.6148 0.15137617 0.21053656 -0.076910479 0.32050244 -2171.6148 0 Loop time of 1.40381 on 1 procs for 685 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 = -2171.60339648 -2171.61482562 -2171.61482562 Force two-norm initial, final = 9.61771 0.00159652 Force max component initial, final = 5.96071 0.00119989 Final line search alpha, max atom move = 1 0.00119989 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90567 | 0.90567 | 0.90567 | 0.0 | 64.52 Neigh | 0.31407 | 0.31407 | 0.31407 | 0.0 | 22.37 Comm | 0.059769 | 0.059769 | 0.059769 | 0.0 | 4.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1233 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 292 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166200 -2170.5612 -2170.5612 1376.557 1528.5801 -1156.6226 3757.7136 -2170.5612 0 1166300 -2170.6278 -2170.6278 -40.737215 -87.835915 -64.656335 30.280604 -2170.6278 0 1166400 -2170.6288 -2170.6288 -7.352213 -14.570161 -1.7032831 -5.7831953 -2170.6288 0 1166500 -2170.6288 -2170.6288 7.1426223 0.80081771 10.786757 9.8402926 -2170.6288 0 1166600 -2170.6288 -2170.6288 -0.82061955 1.2513641 -1.9239326 -1.7892901 -2170.6288 0 1166700 -2170.6288 -2170.6288 0.87824607 -0.43734128 2.7713589 0.30072057 -2170.6288 0 1166800 -2170.6288 -2170.6288 -0.040078047 -0.095365094 -0.09294065 0.068071602 -2170.6288 0 1166900 -2170.6288 -2170.6288 -0.17450049 -0.15732388 -0.13452461 -0.23165297 -2170.6288 0 1167000 -2170.6288 -2170.6288 -0.076251306 0.054995231 -0.21219553 -0.071553615 -2170.6288 0 1167100 -2170.6288 -2170.6288 0.070117915 0.13120471 -0.045254525 0.12440356 -2170.6288 0 1167200 -2170.6288 -2170.6288 -0.0041643136 -0.0099125903 0.015289742 -0.017870092 -2170.6288 0 1167300 -2170.6288 -2170.6288 -0.0014299881 -0.002440509 -0.0014076946 -0.00044176063 -2170.6288 0 1167400 -2170.6288 -2170.6288 2.0550552e-06 4.962579e-06 -3.6651137e-06 4.8677002e-06 -2170.6288 0 1167402 -2170.6288 -2170.6288 7.3284942e-05 0.00018365249 0.00019248306 -0.00015628072 -2170.6288 0 Loop time of 2.25863 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.56116913 -2170.62880064 -2170.62880064 Force two-norm initial, final = 16.0564 1.15773e-06 Force max component initial, final = 14.0701 7.21068e-07 Final line search alpha, max atom move = 1 7.21068e-07 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 69.64 Neigh | 0.37593 | 0.37593 | 0.37593 | 0.0 | 16.64 Comm | 0.09253 | 0.09253 | 0.09253 | 0.0 | 4.10 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.07 Other | | 0.2154 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 342 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167402 -2169.0131 -2169.0131 2137.5227 1314.3836 -839.64391 5937.8285 -2169.0131 0 1167500 -2169.1674 -2169.1674 -27.909454 -50.661838 -16.334744 -16.731779 -2169.1674 0 1167600 -2169.1683 -2169.1683 2.0770149 2.9388165 3.1183834 0.1738448 -2169.1683 0 1167700 -2169.1683 -2169.1683 -3.2548427 -9.4405366 -6.0054431 5.6814515 -2169.1683 0 1167800 -2169.1683 -2169.1683 0.78642195 1.4397726 0.64764638 0.27184688 -2169.1683 0 1167900 -2169.1684 -2169.1684 -0.37953418 -1.52778 0.9149504 -0.52577293 -2169.1684 0 1168000 -2169.1684 -2169.1684 0.067836879 -0.48492353 0.30705361 0.38138057 -2169.1684 0 1168100 -2169.1684 -2169.1684 -0.2184871 -0.57381974 -0.057152524 -0.024489018 -2169.1684 0 1168149 -2169.1684 -2169.1684 0.011691922 0.041738216 -0.016249775 0.0095873245 -2169.1684 0 Loop time of 1.70279 on 1 procs for 747 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 = -2169.01307521 -2169.16835436 -2169.16835436 Force two-norm initial, final = 23.4275 0.000258084 Force max component initial, final = 22.2396 0.000156398 Final line search alpha, max atom move = 1 0.000156398 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 59.61 Neigh | 0.47566 | 0.47566 | 0.47566 | 0.0 | 27.93 Comm | 0.073299 | 0.073299 | 0.073299 | 0.0 | 4.30 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1376 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 422 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168149 -2167.2083 -2167.2083 2609.1343 955.49566 -547.68459 7419.5917 -2167.2083 0 1168200 -2167.4254 -2167.4254 40.584662 -86.63894 98.068102 110.32482 -2167.4254 0 1168300 -2167.4364 -2167.4364 318.84423 337.70095 338.8693 279.96245 -2167.4364 0 1168400 -2167.4369 -2167.4369 -7.1441876 -13.911492 -0.53034843 -6.9907224 -2167.4369 0 1168500 -2167.437 -2167.437 0.32545987 0.35675621 0.2423471 0.37727628 -2167.437 0 1168600 -2167.437 -2167.437 1.1835634 0.28576533 2.0897938 1.1751312 -2167.437 0 1168700 -2167.437 -2167.437 -0.26450992 -0.42075587 -0.2185152 -0.1542587 -2167.437 0 1168800 -2167.437 -2167.437 0.042840479 0.059357063 0.01746247 0.051701905 -2167.437 0 1168900 -2167.437 -2167.437 -0.11708014 -0.10889198 -0.12530709 -0.11704136 -2167.437 0 1169000 -2167.437 -2167.437 0.00035925124 0.0017411365 0.001684839 -0.0023482218 -2167.437 0 1169100 -2167.437 -2167.437 6.5131391e-06 -1.5099309e-05 5.3308025e-05 -1.8669298e-05 -2167.437 0 1169200 -2167.437 -2167.437 -4.9957616e-07 -2.8092179e-07 -7.3449407e-07 -4.8331263e-07 -2167.437 0 1169300 -2167.437 -2167.437 -1.7153875e-08 1.7070313e-07 -8.3199699e-09 -2.1384479e-07 -2167.437 0 1169320 -2167.437 -2167.437 -5.3315592e-09 2.3974447e-08 -3.5537769e-08 -4.4313557e-09 -2167.437 0 Loop time of 2.39353 on 1 procs for 1171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.20834115 -2167.43696098 -2167.43696098 Force two-norm initial, final = 28.6436 1.65289e-10 Force max component initial, final = 27.8019 1.33242e-10 Final line search alpha, max atom move = 1 1.33242e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5527 | 1.5527 | 1.5527 | 0.0 | 64.87 Neigh | 0.52488 | 0.52488 | 0.52488 | 0.0 | 21.93 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 4.20 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.06 Other | | 0.2137 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 478 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169320 -2165.37 -2165.37 2762.9757 592.76687 -326.63644 8022.7966 -2165.37 0 1169400 -2165.6246 -2165.6246 65.575784 9.9202015 151.54965 35.257505 -2165.6246 0 1169500 -2165.6295 -2165.6295 -14.739796 -11.828142 -2.8184321 -29.572813 -2165.6295 0 1169600 -2165.6296 -2165.6296 -0.35043842 2.486319 0.83930727 -4.3769415 -2165.6296 0 1169700 -2165.6296 -2165.6296 -1.8457752 -5.5552137 -0.18059124 0.19847932 -2165.6296 0 1169800 -2165.6297 -2165.6297 0.33320311 -0.020875404 0.31484746 0.70563729 -2165.6297 0 1169900 -2165.6297 -2165.6297 0.050940442 -0.28473253 -0.19732874 0.63488259 -2165.6297 0 1170000 -2165.6297 -2165.6297 0.062065846 0.04241914 0.032716872 0.11106153 -2165.6297 0 1170022 -2165.6297 -2165.6297 0.19146235 0.19899742 0.18089961 0.19449003 -2165.6297 0 Loop time of 1.54398 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.37004161 -2165.62967214 -2165.62967214 Force two-norm initial, final = 30.7588 0.00153195 Force max component initial, final = 30.0789 0.000746622 Final line search alpha, max atom move = 1 0.000746622 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91734 | 0.91734 | 0.91734 | 0.0 | 59.41 Neigh | 0.43061 | 0.43061 | 0.43061 | 0.0 | 27.89 Comm | 0.06785 | 0.06785 | 0.06785 | 0.0 | 4.39 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.06 Other | | 0.1271 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 396 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170022 -2163.6342 -2163.6342 2672.8778 205.06092 -171.55662 7985.1291 -2163.6342 0 1170100 -2163.8819 -2163.8819 181.91758 94.306404 262.63371 188.81263 -2163.8819 0 1170200 -2163.8861 -2163.8861 -1.0899926 0.21004348 -4.7908601 1.3108388 -2163.8861 0 1170300 -2163.8861 -2163.8861 -9.3687834 -28.458989 7.0425123 -6.6898737 -2163.8861 0 1170400 -2163.8861 -2163.8861 2.0892372 -3.3376486 -0.60016438 10.205525 -2163.8861 0 1170500 -2163.8861 -2163.8861 -0.29534993 -0.14226577 -0.12602695 -0.61775705 -2163.8861 0 1170600 -2163.8861 -2163.8861 -0.2419714 -0.10214188 -0.77069306 0.14692074 -2163.8861 0 1170700 -2163.8861 -2163.8861 -0.0033675164 0.0038898725 -0.013038806 -0.00095361568 -2163.8861 0 1170800 -2163.8861 -2163.8861 -0.0083833791 -0.008947904 -0.031260366 0.015058133 -2163.8861 0 1170829 -2163.8861 -2163.8861 -0.009451609 -0.0048068402 -0.012283125 -0.011264861 -2163.8861 0 Loop time of 1.77638 on 1 procs for 807 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 = -2163.63423286 -2163.88614656 -2163.88614656 Force two-norm initial, final = 30.5277 6.55302e-05 Force max component initial, final = 29.9562 4.61066e-05 Final line search alpha, max atom move = 1 4.61066e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 60.86 Neigh | 0.45904 | 0.45904 | 0.45904 | 0.0 | 25.84 Comm | 0.076615 | 0.076615 | 0.076615 | 0.0 | 4.31 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1584 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 409 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170829 -2162.0659 -2162.0659 2479.6487 0.50955631 -75.321809 7513.7584 -2162.0659 0 1170900 -2162.276 -2162.276 -16.790353 -54.833627 27.146952 -22.684385 -2162.276 0 1171000 -2162.2864 -2162.2864 6.1656614 6.5624977 -5.1849 17.119386 -2162.2864 0 1171100 -2162.2864 -2162.2864 -2.2740635 -4.9703487 -2.3745843 0.52274264 -2162.2864 0 1171200 -2162.2864 -2162.2864 -0.31788403 4.0221857 -6.1879554 1.2121176 -2162.2864 0 1171300 -2162.2864 -2162.2864 -0.046546482 -0.028662988 -0.033670221 -0.077306237 -2162.2864 0 1171400 -2162.2864 -2162.2864 -0.087588955 0.094921687 -0.094277165 -0.26341139 -2162.2864 0 1171500 -2162.2864 -2162.2864 -0.0230396 -0.044098675 -0.12011794 0.095097817 -2162.2864 0 1171600 -2162.2864 -2162.2864 0.00049812944 0.0037026995 -0.0061014662 0.003893155 -2162.2864 0 1171700 -2162.2864 -2162.2864 2.6504732e-05 3.7586513e-05 1.4349095e-05 2.7578587e-05 -2162.2864 0 1171800 -2162.2864 -2162.2864 1.2686066e-07 1.646333e-06 -1.3654851e-06 9.9734054e-08 -2162.2864 0 1171892 -2162.2864 -2162.2864 -1.5216375e-08 -4.2832388e-08 -2.2359258e-09 -5.808118e-10 -2162.2864 0 Loop time of 2.00632 on 1 procs for 1063 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.06588805 -2162.28644416 -2162.28644416 Force two-norm initial, final = 28.7137 6.27574e-10 Force max component initial, final = 28.2055 1.609e-10 Final line search alpha, max atom move = 1 1.609e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 67.47 Neigh | 0.38412 | 0.38412 | 0.38412 | 0.0 | 19.15 Comm | 0.083436 | 0.083436 | 0.083436 | 0.0 | 4.16 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.06 Other | | 0.1836 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171892 -2160.6868 -2160.6868 2222.5336 -137.14762 -20.356261 6825.1047 -2160.6868 0 1171900 -2160.8111 -2160.8111 -282.876 -241.0074 -240.89874 -366.72186 -2160.8111 0 1172000 -2160.8657 -2160.8657 -318.31245 -409.39111 72.831775 -618.37802 -2160.8657 0 1172100 -2160.8678 -2160.8678 -2.9287364 1.7716501 -6.7306182 -3.827241 -2160.8678 0 1172200 -2160.8679 -2160.8679 8.7405717 3.054554 4.6543451 18.512816 -2160.8679 0 1172300 -2160.8679 -2160.8679 -0.2561295 -4.2047341 -0.86826405 4.3046096 -2160.8679 0 1172400 -2160.8679 -2160.8679 -0.20750572 -0.53886365 0.10908775 -0.19274126 -2160.8679 0 1172500 -2160.8679 -2160.8679 0.020177875 0.13497458 -0.019752262 -0.054688698 -2160.8679 0 1172600 -2160.8679 -2160.8679 0.10417466 -0.065350759 0.19140158 0.18647316 -2160.8679 0 1172700 -2160.8679 -2160.8679 -0.0048253764 -0.011289346 -0.0014099585 -0.0017768243 -2160.8679 0 1172800 -2160.8679 -2160.8679 -0.0019011935 -0.0030476306 -0.00037473655 -0.0022812132 -2160.8679 0 1172848 -2160.8679 -2160.8679 0.0030233229 0.018386326 0.0043621135 -0.01367847 -2160.8679 0 Loop time of 1.67752 on 1 procs for 956 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 = -2160.68679066 -2160.86787139 -2160.86787139 Force two-norm initial, final = 26.085 8.85863e-05 Force max component initial, final = 25.6359 6.91063e-05 Final line search alpha, max atom move = 1 6.91063e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 63.53 Neigh | 0.40693 | 0.40693 | 0.40693 | 0.0 | 24.26 Comm | 0.071501 | 0.071501 | 0.071501 | 0.0 | 4.26 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.06 Other | | 0.1322 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 394 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172848 -2161.0285 -2161.0285 -225.95818 -52.820771 81.415227 -706.469 -2161.0285 0 1172900 -2161.0307 -2161.0307 24.878432 46.093579 11.982141 16.559577 -2161.0307 0 1173000 -2161.0308 -2161.0308 4.1513522 4.5662157 5.844341 2.0434998 -2161.0308 0 1173100 -2161.0308 -2161.0308 -0.76434334 -0.84587227 -1.0240259 -0.42313188 -2161.0308 0 1173200 -2161.0308 -2161.0308 0.17051518 -0.23804763 -0.25421452 1.0038077 -2161.0308 0 1173300 -2161.0308 -2161.0308 -0.10657288 -0.1648495 -0.2828815 0.12801234 -2161.0308 0 1173400 -2161.0308 -2161.0308 -0.034484597 0.04789574 -0.12525115 -0.026098383 -2161.0308 0 1173500 -2161.0308 -2161.0308 0.034513109 0.05750933 -0.0011732868 0.047203283 -2161.0308 0 1173600 -2161.0308 -2161.0308 0.0019064319 0.0036283371 -0.0014533712 0.0035443299 -2161.0308 0 1173700 -2161.0308 -2161.0308 0.00032041028 0.00021883197 0.00051821675 0.00022418212 -2161.0308 0 1173800 -2161.0308 -2161.0308 9.0024573e-05 1.8127188e-05 0.00015010285 0.00010184368 -2161.0308 0 1173887 -2161.0308 -2161.0308 -8.3802617e-06 -9.156427e-06 -1.2860075e-05 -3.1242828e-06 -2161.0308 0 Loop time of 1.90587 on 1 procs for 1039 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 = -2161.02852774 -2161.03079582 -2161.03079582 Force two-norm initial, final = 2.72446 7.82336e-08 Force max component initial, final = 2.65509 4.8328e-08 Final line search alpha, max atom move = 1 4.8328e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 76.05 Neigh | 0.19947 | 0.19947 | 0.19947 | 0.0 | 10.47 Comm | 0.076308 | 0.076308 | 0.076308 | 0.0 | 4.00 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.06 Other | | 0.1793 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173887 -2159.6668 -2159.6668 1919.804 -235.49028 11.942037 5982.9604 -2159.6668 0 1173900 -2159.7784 -2159.7784 -88.178404 20.705393 80.464069 -365.70468 -2159.7784 0 1174000 -2159.8049 -2159.8049 24.740412 6.1885023 36.768127 31.264608 -2159.8049 0 1174100 -2159.8059 -2159.8059 -11.14047 -21.218064 -12.044321 -0.15902658 -2159.8059 0 1174200 -2159.806 -2159.806 -0.026401454 -3.2978138 4.748089 -1.5294796 -2159.806 0 1174300 -2159.806 -2159.806 -0.44551514 2.2145492 -0.2848164 -3.2662782 -2159.806 0 1174400 -2159.806 -2159.806 -0.3452826 -0.29261665 -0.82309677 0.079865634 -2159.806 0 1174490 -2159.806 -2159.806 0.27624541 0.54803445 0.13373095 0.14697082 -2159.806 0 Loop time of 1.17212 on 1 procs for 603 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 = -2159.66676604 -2159.80597128 -2159.80597128 Force two-norm initial, final = 22.8791 0.00221516 Force max component initial, final = 22.484 0.0020607 Final line search alpha, max atom move = 1 0.0020607 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68399 | 0.68399 | 0.68399 | 0.0 | 58.35 Neigh | 0.34689 | 0.34689 | 0.34689 | 0.0 | 29.59 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 4.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.05 Other | | 0.08789 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 372 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174490 -2158.6681 -2158.6681 1614.4029 -288.58824 32.868204 5098.9287 -2158.6681 0 1174500 -2158.7415 -2158.7415 -228.37304 -1410.3775 -1279.7186 2004.977 -2158.7415 0 1174600 -2158.7689 -2158.7689 2.5796936 -2.3686837 32.771509 -22.663745 -2158.7689 0 1174700 -2158.7704 -2158.7704 0.84182982 -3.1500516 -6.3077509 11.983292 -2158.7704 0 1174800 -2158.7704 -2158.7704 1.4550845 1.0102863 1.5121961 1.8427709 -2158.7704 0 1174900 -2158.7704 -2158.7704 -2.8830027 -3.699637 -2.7276359 -2.2217352 -2158.7704 0 1175000 -2158.7704 -2158.7704 0.014974793 -0.010362278 -0.012384068 0.067670726 -2158.7704 0 1175100 -2158.7704 -2158.7704 0.05069451 0.48936795 -0.16474027 -0.17254415 -2158.7704 0 1175200 -2158.7704 -2158.7704 0.36861884 0.36187226 0.51820218 0.22578207 -2158.7704 0 1175300 -2158.7704 -2158.7704 0.010745676 0.011560822 -0.0044765379 0.025152743 -2158.7704 0 1175400 -2158.7704 -2158.7704 0.015067597 0.01724506 0.037338514 -0.0093807835 -2158.7704 0 1175500 -2158.7704 -2158.7704 0.0022052219 0.0019794814 0.0086117509 -0.0039755666 -2158.7704 0 1175576 -2158.7704 -2158.7704 -0.00087540105 -0.00071766942 -0.00097432925 -0.00093420449 -2158.7704 0 Loop time of 1.82692 on 1 procs for 1086 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 = -2158.66812708 -2158.77041603 -2158.77041603 Force two-norm initial, final = 19.5181 5.87827e-06 Force max component initial, final = 19.1716 3.66485e-06 Final line search alpha, max atom move = 1 3.66485e-06 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 69.11 Neigh | 0.32875 | 0.32875 | 0.32875 | 0.0 | 17.99 Comm | 0.074776 | 0.074776 | 0.074776 | 0.0 | 4.09 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.1594 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 354 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175576 -2157.8465 -2157.8465 1307.2837 -310.53996 15.675921 4216.715 -2157.8465 0 1175600 -2157.9081 -2157.9081 21.00273 -70.326144 -27.272014 160.60635 -2157.9081 0 1175700 -2157.917 -2157.917 -234.62157 -65.694222 -453.53049 -184.64 -2157.917 0 1175800 -2157.9174 -2157.9174 -25.082191 -12.347912 -43.934459 -18.9642 -2157.9174 0 1175900 -2157.9174 -2157.9174 -1.7126616 -0.68065033 -2.6898335 -1.7675008 -2157.9174 0 1176000 -2157.9174 -2157.9174 0.51087367 0.7728241 0.62355671 0.1362402 -2157.9174 0 1176100 -2157.9174 -2157.9174 0.095817706 -0.3656523 0.59385332 0.059252096 -2157.9174 0 1176200 -2157.9174 -2157.9174 -0.017748149 0.17680152 -0.042801268 -0.1872447 -2157.9174 0 1176300 -2157.9174 -2157.9174 0.076031535 -0.015575842 0.55434441 -0.31067396 -2157.9174 0 1176400 -2157.9174 -2157.9174 0.0040005095 0.0030440035 0.010728519 -0.0017709941 -2157.9174 0 1176437 -2157.9174 -2157.9174 -0.012855716 -0.014107732 -0.018797153 -0.0056622633 -2157.9174 0 Loop time of 1.46064 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.8464766 -2157.91742263 -2157.91742263 Force two-norm initial, final = 16.1608 9.72313e-05 Force max component initial, final = 15.8615 7.07308e-05 Final line search alpha, max atom move = 1 7.07308e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95609 | 0.95609 | 0.95609 | 0.0 | 65.46 Neigh | 0.32268 | 0.32268 | 0.32268 | 0.0 | 22.09 Comm | 0.062093 | 0.062093 | 0.062093 | 0.0 | 4.25 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1187 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 366 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176437 -2157.1927 -2157.1927 1036.9132 -274.70492 18.898836 3366.5458 -2157.1927 0 1176500 -2157.2363 -2157.2363 6.7378505 44.351225 10.778362 -34.916036 -2157.2363 0 1176600 -2157.2384 -2157.2384 3.512104 14.393651 -5.8258128 1.9684734 -2157.2384 0 1176700 -2157.2385 -2157.2385 0.67361158 -7.8044204 3.2457453 6.5795098 -2157.2385 0 1176800 -2157.2385 -2157.2385 0.068894145 -2.9547402 1.3094016 1.852021 -2157.2385 0 1176900 -2157.2385 -2157.2385 1.0772762 1.5874532 1.0131416 0.6312337 -2157.2385 0 1177000 -2157.2385 -2157.2385 0.11189998 0.21135551 -0.1785196 0.30286402 -2157.2385 0 1177100 -2157.2385 -2157.2385 -0.10082917 0.19360583 -0.18103336 -0.31505998 -2157.2385 0 1177200 -2157.2385 -2157.2385 0.058788294 -0.2763611 0.29454345 0.15818253 -2157.2385 0 1177247 -2157.2385 -2157.2385 0.094766729 0.13668713 0.031842222 0.11577084 -2157.2385 0 Loop time of 1.51063 on 1 procs for 810 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.19270672 -2157.23848816 -2157.23848816 Force two-norm initial, final = 12.9117 0.000697457 Force max component initial, final = 12.6683 0.000514525 Final line search alpha, max atom move = 1 0.000514525 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95031 | 0.95031 | 0.95031 | 0.0 | 62.91 Neigh | 0.37203 | 0.37203 | 0.37203 | 0.0 | 24.63 Comm | 0.065562 | 0.065562 | 0.065562 | 0.0 | 4.34 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1216 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 388 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177247 -2156.6983 -2156.6983 776.38315 -229.72721 24.099638 2534.777 -2156.6983 0 1177300 -2156.7234 -2156.7234 68.916168 107.98592 52.566651 46.195933 -2156.7234 0 1177400 -2156.7247 -2156.7247 2.0300201 -13.558256 20.420288 -0.77197098 -2156.7247 0 1177500 -2156.7248 -2156.7248 -5.7575198 -6.6155574 -2.6025733 -8.0544287 -2156.7248 0 1177600 -2156.7248 -2156.7248 1.1979849 -1.9340519 -4.1450739 9.6730807 -2156.7248 0 1177700 -2156.7248 -2156.7248 -0.01008504 -0.012743982 0.039369715 -0.056880852 -2156.7248 0 1177800 -2156.7248 -2156.7248 0.0032850492 0.067355997 0.043784947 -0.1012858 -2156.7248 0 1177873 -2156.7248 -2156.7248 0.10762501 0.16001892 0.21434302 -0.051486902 -2156.7248 0 Loop time of 1.20974 on 1 procs for 626 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 = -2156.69832803 -2156.72482719 -2156.72482719 Force two-norm initial, final = 9.73121 0.00119702 Force max component initial, final = 9.54127 0.000806987 Final line search alpha, max atom move = 1 0.000806987 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7477 | 0.7477 | 0.7477 | 0.0 | 61.81 Neigh | 0.31173 | 0.31173 | 0.31173 | 0.0 | 25.77 Comm | 0.052802 | 0.052802 | 0.052802 | 0.0 | 4.36 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.09671 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 322 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177873 -2156.3562 -2156.3562 533.85482 -163.93187 9.0128385 1756.4835 -2156.3562 0 1177900 -2156.3678 -2156.3678 -29.389885 19.731062 -66.636801 -41.263918 -2156.3678 0 1178000 -2156.369 -2156.369 3.7341735 10.723936 -3.4222366 3.9008208 -2156.369 0 1178100 -2156.3691 -2156.3691 0.87952724 1.3472124 9.8379233 -8.546554 -2156.3691 0 1178200 -2156.3691 -2156.3691 0.17871006 0.42926969 -0.50822615 0.61508665 -2156.3691 0 1178300 -2156.3691 -2156.3691 0.49170421 -1.431809 2.6259128 0.28100885 -2156.3691 0 1178400 -2156.3691 -2156.3691 0.17427857 0.18427305 0.072801868 0.26576079 -2156.3691 0 1178500 -2156.3691 -2156.3691 0.068323368 0.062814518 0.092086664 0.050068922 -2156.3691 0 1178600 -2156.3691 -2156.3691 0.13747945 0.147547 -0.28781763 0.55270897 -2156.3691 0 1178695 -2156.3691 -2156.3691 0.0033934759 0.0027318297 0.019315034 -0.011866436 -2156.3691 0 Loop time of 1.73434 on 1 procs for 822 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 = -2156.35623059 -2156.36905364 -2156.36905364 Force two-norm initial, final = 6.74417 9.21031e-05 Force max component initial, final = 6.61321 7.27325e-05 Final line search alpha, max atom move = 1 7.27325e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 68.57 Neigh | 0.33971 | 0.33971 | 0.33971 | 0.0 | 19.59 Comm | 0.067986 | 0.067986 | 0.067986 | 0.0 | 3.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.05 Other | | 0.1363 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 314 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178695 -2156.1617 -2156.1617 311.81118 -95.145049 29.98657 1000.592 -2156.1617 0 1178700 -2156.1637 -2156.1637 -1352.8643 -1675.0412 -1704.0171 -679.53456 -2156.1637 0 1178800 -2156.1659 -2156.1659 1.9291126 3.5075533 2.7616058 -0.48182142 -2156.1659 0 1178900 -2156.166 -2156.166 -2.9241151 -1.54637 -3.0929278 -4.1330474 -2156.166 0 1179000 -2156.166 -2156.166 0.018928233 0.033523791 0.055691074 -0.032430167 -2156.166 0 1179080 -2156.166 -2156.166 0.15301941 0.093512075 0.2091023 0.15644385 -2156.166 0 Loop time of 0.700297 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.16173277 -2156.16595313 -2156.16595313 Force two-norm initial, final = 3.84397 0.00108274 Force max component initial, final = 3.76788 0.000787473 Final line search alpha, max atom move = 1 0.000787473 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42207 | 0.42207 | 0.42207 | 0.0 | 60.27 Neigh | 0.19417 | 0.19417 | 0.19417 | 0.0 | 27.73 Comm | 0.031331 | 0.031331 | 0.031331 | 0.0 | 4.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.05223 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 216 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179080 -2156.1127 -2156.1127 98.728841 20.620923 1.1727274 274.39287 -2156.1127 0 1179100 -2156.1129 -2156.1129 -14.512768 9.8520216 4.1323157 -57.52264 -2156.1129 0 1179200 -2156.113 -2156.113 0.45997127 0.24128092 0.42577396 0.71285892 -2156.113 0 1179300 -2156.113 -2156.113 0.6256839 0.93162907 1.0604781 -0.1150555 -2156.113 0 1179400 -2156.113 -2156.113 0.014379249 -0.26529439 0.052727288 0.25570485 -2156.113 0 1179500 -2156.113 -2156.113 0.067695121 0.071262971 0.11291208 0.018910311 -2156.113 0 1179600 -2156.113 -2156.113 -0.00011842246 -5.5649869e-06 -0.00017845774 -0.00017124464 -2156.113 0 1179700 -2156.113 -2156.113 -8.2705026e-05 -0.00052312783 -0.00021228656 0.00048729931 -2156.113 0 1179800 -2156.113 -2156.113 -3.2741603e-08 -3.9234901e-07 3.9336358e-07 -9.9239376e-08 -2156.113 0 1179900 -2156.113 -2156.113 3.0327221e-09 6.2251231e-09 -1.1494513e-08 1.4367557e-08 -2156.113 0 1179948 -2156.113 -2156.113 -4.129082e-08 -5.772174e-08 1.162826e-08 -7.777898e-08 -2156.113 0 Loop time of 1.37582 on 1 procs for 868 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 = -2156.11265348 -2156.11296353 -2156.11296353 Force two-norm initial, final = 1.05095 3.89049e-10 Force max component initial, final = 1.03337 2.92918e-10 Final line search alpha, max atom move = 1 2.92918e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 78.13 Neigh | 0.10745 | 0.10745 | 0.10745 | 0.0 | 7.81 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 3.83 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1395 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179948 -2156.2075 -2156.2075 -126.18431 49.413619 6.5167094 -434.48327 -2156.2075 0 1180000 -2156.2084 -2156.2084 14.128039 25.860133 -11.118779 27.642764 -2156.2084 0 1180100 -2156.2084 -2156.2084 -12.165319 3.206272 -18.305023 -21.397206 -2156.2084 0 1180200 -2156.2084 -2156.2084 0.244543 0.17026941 0.32995086 0.23340874 -2156.2084 0 1180300 -2156.2084 -2156.2084 -0.1039638 0.16630277 -0.075640961 -0.4025532 -2156.2084 0 1180379 -2156.2084 -2156.2084 0.01107339 0.026040793 0.0035128551 0.0036665228 -2156.2084 0 Loop time of 0.758384 on 1 procs for 431 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 = -2156.20751717 -2156.20839179 -2156.20839179 Force two-norm initial, final = 1.67389 0.000184249 Force max component initial, final = 1.63632 9.80685e-05 Final line search alpha, max atom move = 1 9.80685e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50605 | 0.50605 | 0.50605 | 0.0 | 66.73 Neigh | 0.15544 | 0.15544 | 0.15544 | 0.0 | 20.50 Comm | 0.032093 | 0.032093 | 0.032093 | 0.0 | 4.23 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.06 Other | | 0.06424 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180379 -2156.4473 -2156.4473 -355.56912 101.64699 -13.575216 -1154.7791 -2156.4473 0 1180400 -2156.4523 -2156.4523 227.23217 112.77378 211.83846 357.08426 -2156.4523 0 1180500 -2156.4532 -2156.4532 -7.005918 -9.5653868 -0.23962537 -11.212742 -2156.4532 0 1180600 -2156.4532 -2156.4532 0.4024042 6.974038 -2.7891331 -2.9776924 -2156.4532 0 1180700 -2156.4532 -2156.4532 0.25684851 0.41221244 0.18975409 0.16857899 -2156.4532 0 1180800 -2156.4532 -2156.4532 -0.14972204 -0.1887571 -0.067011887 -0.19339713 -2156.4532 0 1180900 -2156.4532 -2156.4532 -0.72171989 1.0591855 -1.4840525 -1.7402926 -2156.4532 0 1181000 -2156.4532 -2156.4532 0.026975776 -0.12988045 0.15780306 0.053004714 -2156.4532 0 1181100 -2156.4532 -2156.4532 0.15377621 0.014657434 0.27041403 0.17625718 -2156.4532 0 1181200 -2156.4532 -2156.4532 -0.00014915581 -0.00099924431 -0.00068373423 0.0012355111 -2156.4532 0 1181300 -2156.4532 -2156.4532 -0.0008983506 0.0011516199 -0.00049920638 -0.0033474653 -2156.4532 0 1181400 -2156.4532 -2156.4532 -6.1863247e-05 0.00015292165 0.001235406 -0.0015739174 -2156.4532 0 1181454 -2156.4532 -2156.4532 5.614885e-05 0.00021291441 0.00025353316 -0.00029800101 -2156.4532 0 Loop time of 1.77049 on 1 procs for 1075 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 = -2156.44730885 -2156.45324522 -2156.45324522 Force two-norm initial, final = 4.43203 1.9309e-06 Force max component initial, final = 4.34886 1.12226e-06 Final line search alpha, max atom move = 1 1.12226e-06 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2517 | 1.2517 | 1.2517 | 0.0 | 70.70 Neigh | 0.28986 | 0.28986 | 0.28986 | 0.0 | 16.37 Comm | 0.070778 | 0.070778 | 0.070778 | 0.0 | 4.00 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.07 Other | | 0.1567 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 268 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181454 -2156.8357 -2156.8357 -582.76226 134.37265 -34.398211 -1848.2612 -2156.8357 0 1181500 -2156.8498 -2156.8498 20.893312 -49.43233 -5.4659992 117.57826 -2156.8498 0 1181600 -2156.8511 -2156.8511 -2.9765784 48.254743 -63.742072 6.5575943 -2156.8511 0 1181700 -2156.8512 -2156.8512 -18.878199 -44.907332 17.634984 -29.362249 -2156.8512 0 1181800 -2156.8512 -2156.8512 -0.2843019 -0.4085253 -0.39086912 -0.053511294 -2156.8512 0 1181900 -2156.8512 -2156.8512 0.058553687 0.013802297 -0.044056403 0.20591517 -2156.8512 0 1182000 -2156.8512 -2156.8512 -0.053376865 0.070582985 -0.0766024 -0.15411118 -2156.8512 0 1182100 -2156.8512 -2156.8512 -0.056079156 -0.088567179 -0.13114953 0.051479243 -2156.8512 0 1182200 -2156.8512 -2156.8512 -0.019179354 0.014859034 0.19516695 -0.26756404 -2156.8512 0 1182300 -2156.8512 -2156.8512 -0.0045965201 0.013452004 -0.0049860279 -0.022255536 -2156.8512 0 1182400 -2156.8512 -2156.8512 0.0067715959 0.01511608 0.00090618745 0.0042925205 -2156.8512 0 1182500 -2156.8512 -2156.8512 -0.010541705 -0.005546064 -0.0063030493 -0.019776001 -2156.8512 0 1182600 -2156.8512 -2156.8512 3.6484339e-05 -0.00036982234 -0.00062440771 0.0011036831 -2156.8512 0 1182700 -2156.8512 -2156.8512 6.5880374e-07 1.2453989e-06 -1.9576189e-08 7.5058847e-07 -2156.8512 0 1182768 -2156.8512 -2156.8512 -4.0958447e-08 -5.395843e-09 -6.1174162e-08 -5.6305337e-08 -2156.8512 0 Loop time of 2.23591 on 1 procs for 1314 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 = -2156.83574669 -2156.85121539 -2156.85121539 Force two-norm initial, final = 7.08522 5.55996e-10 Force max component initial, final = 6.95969 2.30314e-10 Final line search alpha, max atom move = 1 2.30314e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6037 | 1.6037 | 1.6037 | 0.0 | 71.73 Neigh | 0.32484 | 0.32484 | 0.32484 | 0.0 | 14.53 Comm | 0.089416 | 0.089416 | 0.089416 | 0.0 | 4.00 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.07 Other | | 0.216 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 318 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182768 -2157.3794 -2157.3794 -758.72471 224.31039 -10.61436 -2489.8702 -2157.3794 0 1182800 -2157.4052 -2157.4052 -63.941983 422.38382 -316.61619 -297.59358 -2157.4052 0 1182900 -2157.4084 -2157.4084 -25.768282 -24.049839 0.45463752 -53.709644 -2157.4084 0 1183000 -2157.4085 -2157.4085 -8.5311048 8.6072832 -12.000539 -22.200058 -2157.4085 0 1183100 -2157.4086 -2157.4086 3.7602016 2.8073295 -5.4949773 13.968253 -2157.4086 0 1183200 -2157.4086 -2157.4086 0.0070987304 0.51381126 -0.053062836 -0.43945223 -2157.4086 0 1183300 -2157.4086 -2157.4086 -0.82496436 -1.1935631 -0.67923221 -0.60209775 -2157.4086 0 1183400 -2157.4086 -2157.4086 0.51361382 0.61236157 0.34237756 0.58610233 -2157.4086 0 1183500 -2157.4086 -2157.4086 0.031182963 0.36191493 -0.067118823 -0.20124722 -2157.4086 0 1183600 -2157.4086 -2157.4086 0.02815232 0.032529325 0.032197562 0.019730073 -2157.4086 0 1183700 -2157.4086 -2157.4086 -0.012306546 -0.016350822 -0.006889263 -0.013679554 -2157.4086 0 1183711 -2157.4086 -2157.4086 0.030484801 0.021768229 0.043578191 0.026107983 -2157.4086 0 Loop time of 1.77933 on 1 procs for 943 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 = -2157.37944058 -2157.40856002 -2157.40856002 Force two-norm initial, final = 9.5592 0.000209623 Force max component initial, final = 9.37391 0.000164027 Final line search alpha, max atom move = 1 0.000164027 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 64.27 Neigh | 0.40963 | 0.40963 | 0.40963 | 0.0 | 23.02 Comm | 0.07427 | 0.07427 | 0.07427 | 0.0 | 4.17 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.06 Other | | 0.1505 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 414 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183711 -2158.0858 -2158.0858 -1000.6236 220.39885 -37.549755 -3184.7198 -2158.0858 0 1183800 -2158.1321 -2158.1321 -250.23861 -248.45236 -304.21246 -198.05099 -2158.1321 0 1183900 -2158.1338 -2158.1338 1.693479 -0.74146133 3.8969026 1.9249959 -2158.1338 0 1184000 -2158.1338 -2158.1338 -1.8666333 -4.2513134 1.0970321 -2.4456186 -2158.1338 0 1184100 -2158.1338 -2158.1338 -2.3992318 -2.8032044 -1.3717574 -3.0227336 -2158.1338 0 1184200 -2158.1338 -2158.1338 -0.31934717 -0.57506769 0.10705791 -0.49003173 -2158.1338 0 1184300 -2158.1338 -2158.1338 -0.26736426 -1.2992666 1.4593297 -0.96215592 -2158.1338 0 1184400 -2158.1338 -2158.1338 0.15188582 0.12045738 0.22109695 0.11410311 -2158.1338 0 1184500 -2158.1338 -2158.1338 -0.0015133783 -0.0019850803 0.00076702442 -0.0033220788 -2158.1338 0 1184600 -2158.1338 -2158.1338 0.00014432633 -0.00026652514 0.00029473794 0.0004047662 -2158.1338 0 1184700 -2158.1338 -2158.1338 -0.00048157269 -5.5679253e-06 -0.00040040765 -0.0010387425 -2158.1338 0 Loop time of 1.88087 on 1 procs for 989 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 = -2158.08575635 -2158.13379683 -2158.13379683 Force two-norm initial, final = 12.2037 4.24266e-06 Force max component initial, final = 11.9869 3.90967e-06 Final line search alpha, max atom move = 1 3.90967e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 64.02 Neigh | 0.4421 | 0.4421 | 0.4421 | 0.0 | 23.50 Comm | 0.079499 | 0.079499 | 0.079499 | 0.0 | 4.23 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.06 Other | | 0.1539 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 444 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184700 -2158.9636 -2158.9636 -1220.3251 235.91226 -51.783746 -3845.1039 -2158.9636 0 1184800 -2159.0347 -2159.0347 -30.5728 -15.636184 -53.5844 -22.497818 -2159.0347 0 1184900 -2159.035 -2159.035 -1.723296 -1.3164093 -8.5039417 4.6504631 -2159.035 0 1185000 -2159.0351 -2159.0351 0.20827742 0.63048488 1.5339385 -1.5395911 -2159.0351 0 1185100 -2159.0351 -2159.0351 0.20460861 0.077669239 0.31991416 0.21624244 -2159.0351 0 1185200 -2159.0351 -2159.0351 0.023703374 0.021817814 0.06040998 -0.011117673 -2159.0351 0 1185300 -2159.0351 -2159.0351 -0.031880908 -0.042980683 -0.042494284 -0.010167757 -2159.0351 0 1185400 -2159.0351 -2159.0351 -0.013090383 -0.0041517724 -0.016463503 -0.018655874 -2159.0351 0 1185500 -2159.0351 -2159.0351 0.00044260139 0.00063046277 0.0026006769 -0.0019033355 -2159.0351 0 1185600 -2159.0351 -2159.0351 1.0819044e-05 -1.0782281e-05 1.8804504e-05 2.4434909e-05 -2159.0351 0 1185700 -2159.0351 -2159.0351 3.0132079e-07 1.1681489e-08 4.3336768e-08 8.4894413e-07 -2159.0351 0 1185746 -2159.0351 -2159.0351 6.8762348e-08 6.8391917e-08 -5.7231734e-09 1.436183e-07 -2159.0351 0 Loop time of 1.98237 on 1 procs for 1046 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 = -2158.96356919 -2159.03505904 -2159.03505904 Force two-norm initial, final = 14.7256 2.15995e-09 Force max component initial, final = 14.4677 5.40382e-10 Final line search alpha, max atom move = 1 5.40382e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3196 | 1.3196 | 1.3196 | 0.0 | 66.57 Neigh | 0.40499 | 0.40499 | 0.40499 | 0.0 | 20.43 Comm | 0.080918 | 0.080918 | 0.080918 | 0.0 | 4.08 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.06 Other | | 0.1754 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 358 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185746 -2160.0216 -2160.0216 -1425.8697 224.93436 -28.603704 -4473.9398 -2160.0216 0 1185800 -2160.1161 -2160.1161 3.6443744 -24.819246 60.706962 -24.954593 -2160.1161 0 1185900 -2160.1202 -2160.1202 -13.896746 -34.639644 -2.0677304 -4.9828649 -2160.1202 0 1186000 -2160.1208 -2160.1208 -13.526215 -11.004703 -8.2648276 -21.309115 -2160.1208 0 1186100 -2160.1208 -2160.1208 -0.75155155 0.67905345 0.88852358 -3.8222317 -2160.1208 0 1186200 -2160.1208 -2160.1208 -0.010159783 -0.78275631 0.85564017 -0.10336321 -2160.1208 0 1186300 -2160.1208 -2160.1208 -0.073382862 0.065405029 -0.10691454 -0.17863908 -2160.1208 0 1186400 -2160.1208 -2160.1208 -0.042760449 0.16464063 -0.14413165 -0.14879033 -2160.1208 0 1186500 -2160.1208 -2160.1208 0.0092896361 0.015338011 0.036709492 -0.024178595 -2160.1208 0 1186548 -2160.1208 -2160.1208 0.0058397966 0.0054255593 0.010490794 0.0016030365 -2160.1208 0 Loop time of 1.59343 on 1 procs for 802 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 = -2160.02161721 -2160.12079817 -2160.12079817 Force two-norm initial, final = 17.1215 4.6697e-05 Force max component initial, final = 16.8271 3.94412e-05 Final line search alpha, max atom move = 1 3.94412e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98262 | 0.98262 | 0.98262 | 0.0 | 61.67 Neigh | 0.40093 | 0.40093 | 0.40093 | 0.0 | 25.16 Comm | 0.068154 | 0.068154 | 0.068154 | 0.0 | 4.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1405 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 390 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186548 -2161.2657 -2161.2657 -1621.8384 198.51477 -0.0031735917 -5064.0269 -2161.2657 0 1186600 -2161.3903 -2161.3903 44.636526 23.969295 0.51127994 109.429 -2161.3903 0 1186700 -2161.3958 -2161.3958 8.8193497 9.8478006 3.27244 13.337808 -2161.3958 0 1186800 -2161.396 -2161.396 -6.8733332 -4.0606455 -24.17959 7.6202364 -2161.396 0 1186900 -2161.3961 -2161.3961 -1.182943 4.2193491 -1.8721801 -5.8959979 -2161.3961 0 1187000 -2161.3961 -2161.3961 -0.17346442 -0.036909752 -0.30591324 -0.17757026 -2161.3961 0 1187100 -2161.3961 -2161.3961 -0.082902823 -0.28332685 -0.3233651 0.35798348 -2161.3961 0 1187143 -2161.3961 -2161.3961 -0.042201758 0.016129319 0.16354411 -0.30627871 -2161.3961 0 Loop time of 1.17806 on 1 procs for 595 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.26568873 -2161.39607356 -2161.39607356 Force two-norm initial, final = 19.3689 0.00134068 Force max component initial, final = 19.0377 0.00115145 Final line search alpha, max atom move = 1 0.00115145 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69284 | 0.69284 | 0.69284 | 0.0 | 58.81 Neigh | 0.3425 | 0.3425 | 0.3425 | 0.0 | 29.07 Comm | 0.052717 | 0.052717 | 0.052717 | 0.0 | 4.47 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.0892 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 348 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187143 -2162.6961 -2162.6961 -1842.0583 81.458379 1.0818134 -5608.7152 -2162.6961 0 1187200 -2162.8507 -2162.8507 71.252961 -12.693144 -196.99392 423.44595 -2162.8507 0 1187300 -2162.8593 -2162.8593 -4.3113461 -2.4126456 -3.0112094 -7.5101832 -2162.8593 0 1187400 -2162.8595 -2162.8595 -12.592459 -23.005037 -6.8548642 -7.9174741 -2162.8595 0 1187500 -2162.8595 -2162.8595 3.7446108 10.914642 12.198486 -11.879295 -2162.8595 0 1187600 -2162.8595 -2162.8595 -0.16032024 0.79260658 0.52738354 -1.8009508 -2162.8595 0 1187700 -2162.8595 -2162.8595 0.020205039 0.43723086 -0.048640577 -0.32797516 -2162.8595 0 1187788 -2162.8595 -2162.8595 0.16657286 -0.10894516 0.36245723 0.2462065 -2162.8595 0 Loop time of 1.42552 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 = -2162.69606461 -2162.85949804 -2162.85949804 Force two-norm initial, final = 21.4353 0.0018784 Force max component initial, final = 21.0744 0.00136122 Final line search alpha, max atom move = 1 0.00136122 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 56.73 Neigh | 0.44185 | 0.44185 | 0.44185 | 0.0 | 31.00 Comm | 0.064178 | 0.064178 | 0.064178 | 0.0 | 4.50 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.05 Other | | 0.1099 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 423 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187788 -2164.2942 -2164.2942 -1981.8026 -38.010351 78.589678 -5985.9871 -2164.2942 0 1187800 -2164.4482 -2164.4482 -205.78316 -172.06439 -430.27812 -15.006958 -2164.4482 0 1187900 -2164.4831 -2164.4831 -75.945336 -125.8721 -41.164797 -60.799114 -2164.4831 0 1188000 -2164.4861 -2164.4861 -9.6361513 -7.6585801 -10.882837 -10.367036 -2164.4861 0 1188100 -2164.4861 -2164.4861 -1.9008926 -0.99641132 -0.49803638 -4.20823 -2164.4861 0 1188200 -2164.4861 -2164.4861 2.9703517 5.7339024 0.24103131 2.9361214 -2164.4861 0 1188300 -2164.4862 -2164.4862 -0.65409727 -0.67033393 -0.17951193 -1.112446 -2164.4862 0 1188400 -2164.4862 -2164.4862 -0.0099693083 -0.16633068 0.031023575 0.10539918 -2164.4862 0 1188446 -2164.4862 -2164.4862 0.0023349516 0.023562039 0.073158503 -0.089715687 -2164.4862 0 Loop time of 1.50471 on 1 procs for 658 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 = -2164.29418162 -2164.48615049 -2164.48615049 Force two-norm initial, final = 22.8787 0.000458449 Force max component initial, final = 22.4791 0.000336923 Final line search alpha, max atom move = 1 0.000336923 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88697 | 0.88697 | 0.88697 | 0.0 | 58.95 Neigh | 0.41676 | 0.41676 | 0.41676 | 0.0 | 27.70 Comm | 0.080029 | 0.080029 | 0.080029 | 0.0 | 5.32 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.1199 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 392 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188446 -2166.0133 -2166.0133 -2114.5645 -245.45731 128.05583 -6226.292 -2166.0133 0 1188500 -2166.2117 -2166.2117 -280.57557 -476.56219 -228.14917 -137.01534 -2166.2117 0 1188600 -2166.2221 -2166.2221 37.113084 96.198412 55.756904 -40.616064 -2166.2221 0 1188700 -2166.2228 -2166.2228 -30.921626 -52.064821 -57.145542 16.445485 -2166.2228 0 1188800 -2166.2229 -2166.2229 -13.542736 -4.9222788 8.5039696 -44.209898 -2166.2229 0 1188900 -2166.223 -2166.223 -0.93862165 -3.0028252 -1.7066196 1.8935798 -2166.223 0 1189000 -2166.223 -2166.223 0.174997 -0.061991136 1.1935949 -0.60661277 -2166.223 0 1189100 -2166.223 -2166.223 0.08396938 -0.12126967 0.00075194749 0.37242586 -2166.223 0 1189200 -2166.223 -2166.223 0.0087287296 -0.44182354 0.40339062 0.06461911 -2166.223 0 1189300 -2166.223 -2166.223 -0.013668918 -0.058207168 -0.0042177387 0.021418154 -2166.223 0 1189331 -2166.223 -2166.223 0.0048623352 0.0044074821 -0.0015856558 0.011765179 -2166.223 0 Loop time of 1.84892 on 1 procs for 885 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 = -2166.01333186 -2166.22296335 -2166.22296335 Force two-norm initial, final = 23.8103 6.21554e-05 Force max component initial, final = 23.3672 4.41578e-05 Final line search alpha, max atom move = 1 4.41578e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 58.88 Neigh | 0.53468 | 0.53468 | 0.53468 | 0.0 | 28.92 Comm | 0.078861 | 0.078861 | 0.078861 | 0.0 | 4.27 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Other | | 0.1455 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 498 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189331 -2167.7608 -2167.7608 -2083.4304 -485.02265 277.06168 -6042.3304 -2167.7608 0 1189400 -2167.9548 -2167.9548 7.6256669 21.126676 -45.838053 47.588378 -2167.9548 0 1189500 -2167.963 -2167.963 8.7772211 23.934532 -6.1932481 8.5903792 -2167.963 0 1189600 -2167.9631 -2167.9631 12.199038 9.3460588 9.4608509 17.790203 -2167.9631 0 1189700 -2167.9631 -2167.9631 0.39486427 -0.34517216 1.1677936 0.36197131 -2167.9631 0 1189800 -2167.9631 -2167.9631 1.2612606 -7.0043308 -2.2746638 13.062776 -2167.9631 0 1189900 -2167.9631 -2167.9631 0.54655668 1.8745223 -0.39959518 0.16474291 -2167.9631 0 1190000 -2167.9631 -2167.9631 -2.2256082 1.70587 -3.4858251 -4.8968697 -2167.9631 0 1190100 -2167.9631 -2167.9631 0.26322904 0.49078287 0.19723024 0.10167402 -2167.9631 0 1190200 -2167.9631 -2167.9631 0.22625588 0.33198374 0.16388225 0.18290165 -2167.9631 0 1190300 -2167.9631 -2167.9631 0.24024874 0.24769694 0.1788484 0.29420087 -2167.9631 0 1190400 -2167.9631 -2167.9631 0.073842783 0.08830544 0.071969982 0.061252926 -2167.9631 0 1190500 -2167.9631 -2167.9631 0.0093338424 0.071413747 0.01044093 -0.05385315 -2167.9631 0 1190600 -2167.9631 -2167.9631 -0.00044894959 -0.0001857431 0.00037057226 -0.0015316779 -2167.9631 0 1190700 -2167.9631 -2167.9631 -1.5473199e-06 -4.3337904e-05 -6.4221246e-05 0.00010291719 -2167.9631 0 1190800 -2167.9631 -2167.9631 -1.0730093e-06 -1.0345146e-06 -1.0240954e-06 -1.1604178e-06 -2167.9631 0 1190900 -2167.9631 -2167.9631 -2.4046581e-08 -3.9148635e-08 8.9861732e-08 -1.2285284e-07 -2167.9631 0 1190922 -2167.9631 -2167.9631 -1.4224279e-08 -1.2640993e-08 -1.666897e-08 -1.3362875e-08 -2167.9631 0 Loop time of 2.54387 on 1 procs for 1591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.76084513 -2167.96312848 -2167.96312848 Force two-norm initial, final = 23.1836 9.85624e-11 Force max component initial, final = 22.6629 6.24845e-11 Final line search alpha, max atom move = 1 6.24845e-11 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7805 | 1.7805 | 1.7805 | 0.0 | 69.99 Neigh | 0.439 | 0.439 | 0.439 | 0.0 | 17.26 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 3.99 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.06 Other | | 0.2208 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 473 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190922 -2169.3787 -2169.3787 -1929.1962 -800.30712 465.94642 -5453.228 -2169.3787 0 1191000 -2169.5353 -2169.5353 -17.637226 6.0035876 -10.760839 -48.154428 -2169.5353 0 1191100 -2169.5413 -2169.5413 -92.145652 -146.45076 -129.00653 -0.97966836 -2169.5413 0 1191200 -2169.5419 -2169.5419 -23.914383 1.2410072 -10.543202 -62.440955 -2169.5419 0 1191300 -2169.5421 -2169.5421 -1.2877318 -3.1747956 1.3341271 -2.0225269 -2169.5421 0 1191400 -2169.5421 -2169.5421 0.57375555 1.6227844 -2.1168913 2.2153735 -2169.5421 0 1191500 -2169.5421 -2169.5421 -0.85416929 -0.83909927 -1.2388783 -0.48453028 -2169.5421 0 1191600 -2169.5421 -2169.5421 -0.41410113 -0.011123359 -0.8059099 -0.42527013 -2169.5421 0 1191686 -2169.5421 -2169.5421 -0.035442827 -0.032348145 -0.039348608 -0.034631726 -2169.5421 0 Loop time of 1.49851 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.3787263 -2169.5420983 -2169.5420983 Force two-norm initial, final = 21.1177 0.000230985 Force max component initial, final = 20.4415 0.000147417 Final line search alpha, max atom move = 1 0.000147417 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82943 | 0.82943 | 0.82943 | 0.0 | 55.35 Neigh | 0.50057 | 0.50057 | 0.50057 | 0.0 | 33.40 Comm | 0.065321 | 0.065321 | 0.065321 | 0.0 | 4.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.1023 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 552 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191686 -2170.6577 -2170.6577 -1483.1941 -1082.597 756.88583 -4123.8713 -2170.6577 0 1191700 -2170.7351 -2170.7351 -143.08135 -210.52226 -79.724102 -138.99769 -2170.7351 0 1191800 -2170.7525 -2170.7525 7.3840405 14.964268 3.7923791 3.3954745 -2170.7525 0 1191900 -2170.7528 -2170.7528 5.4046831 0.88152891 1.4224793 13.910041 -2170.7528 0 1192000 -2170.7529 -2170.7529 9.4503409 14.57575 4.0676463 9.707626 -2170.7529 0 1192100 -2170.7529 -2170.7529 -0.5186298 0.56810186 -1.9506437 -0.17334754 -2170.7529 0 1192200 -2170.7529 -2170.7529 -0.070092098 -0.24117704 -0.0053564445 0.036257186 -2170.7529 0 1192300 -2170.7529 -2170.7529 -0.031518875 0.053965858 -0.098704351 -0.049818133 -2170.7529 0 1192400 -2170.7529 -2170.7529 0.11939784 0.22375855 0.203876 -0.069441027 -2170.7529 0 1192488 -2170.7529 -2170.7529 0.033667452 0.05637566 -0.022771916 0.067398613 -2170.7529 0 Loop time of 1.4491 on 1 procs for 802 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 = -2170.65771256 -2170.75286295 -2170.75286295 Force two-norm initial, final = 16.5195 0.000456554 Force max component initial, final = 15.4506 0.000252542 Final line search alpha, max atom move = 1 0.000252542 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89715 | 0.89715 | 0.89715 | 0.0 | 61.91 Neigh | 0.37912 | 0.37912 | 0.37912 | 0.0 | 26.16 Comm | 0.061957 | 0.061957 | 0.061957 | 0.0 | 4.28 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1099 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 398 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192488 -2171.3949 -2171.3949 -894.19692 -1387.0958 1066.3528 -2361.8477 -2171.3949 0 1192500 -2171.4163 -2171.4163 -423.37094 838.90981 -1128.7002 -980.3224 -2171.4163 0 1192600 -2171.4248 -2171.4248 20.279302 14.265174 57.868638 -11.295905 -2171.4248 0 1192700 -2171.425 -2171.425 -9.0396461 -20.608263 -3.4584006 -3.0522751 -2171.425 0 1192800 -2171.425 -2171.425 1.4750905 -1.5284344 2.2161637 3.7375423 -2171.425 0 1192900 -2171.425 -2171.425 0.91182111 0.57799249 -0.49470727 2.6521781 -2171.425 0 1193000 -2171.425 -2171.425 -0.17269207 -0.049917548 -0.24781711 -0.22034156 -2171.425 0 1193100 -2171.425 -2171.425 -0.15908511 -0.27490574 -0.15126769 -0.051081901 -2171.425 0 1193200 -2171.425 -2171.425 -0.25341226 -0.28934705 -0.93557613 0.46468641 -2171.425 0 1193232 -2171.425 -2171.425 -0.016786811 -0.04513252 -0.050148587 0.044920675 -2171.425 0 Loop time of 1.34655 on 1 procs for 744 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 = -2171.3949361 -2171.42498403 -2171.42498403 Force two-norm initial, final = 11.1491 0.000432913 Force max component initial, final = 8.84565 0.000187741 Final line search alpha, max atom move = 1 0.000187741 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87466 | 0.87466 | 0.87466 | 0.0 | 64.96 Neigh | 0.30417 | 0.30417 | 0.30417 | 0.0 | 22.59 Comm | 0.05587 | 0.05587 | 0.05587 | 0.0 | 4.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1109 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 334 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193232 -2171.5096 -2171.5096 -143.09566 -1444.1962 1325.9644 -311.05514 -2171.5096 0 1193300 -2171.5112 -2171.5112 1.9618551 -22.568025 24.611751 3.8418398 -2171.5112 0 1193400 -2171.5113 -2171.5113 0.12588468 0.15427983 1.7989563 -1.575582 -2171.5113 0 1193500 -2171.5113 -2171.5113 -1.9953216 -1.3356623 -2.4393432 -2.2109594 -2171.5113 0 1193600 -2171.5113 -2171.5113 0.98793382 1.3380581 0.71825698 0.90748635 -2171.5113 0 1193700 -2171.5113 -2171.5113 -0.041049248 0.12712001 -0.2442366 -0.0060311614 -2171.5113 0 1193800 -2171.5113 -2171.5113 -0.11139381 -0.07753484 -0.090644911 -0.16600168 -2171.5113 0 1193848 -2171.5113 -2171.5113 0.0068584673 -0.0033448702 -0.016764451 0.040684723 -2171.5113 0 Loop time of 1.0297 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.50964376 -2171.51127023 -2171.51127023 Force two-norm initial, final = 7.43629 0.000166025 Force max component initial, final = 5.40773 0.000152342 Final line search alpha, max atom move = 1 0.000152342 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67952 | 0.67952 | 0.67952 | 0.0 | 65.99 Neigh | 0.22349 | 0.22349 | 0.22349 | 0.0 | 21.70 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 4.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.0837 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 238 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193848 -2171.1045 -2171.1045 563.52512 -1370.8713 1543.777 1517.6696 -2171.1045 0 1193900 -2171.1163 -2171.1163 -91.583111 -162.89718 3.2900904 -115.14225 -2171.1163 0 1194000 -2171.1168 -2171.1168 1.2288463 2.288753 0.53283528 0.86495061 -2171.1168 0 1194100 -2171.1169 -2171.1169 -1.1487235 -1.6941345 -1.8718788 0.11984277 -2171.1169 0 1194200 -2171.1169 -2171.1169 -0.30514804 0.025935965 -0.71059012 -0.23078997 -2171.1169 0 1194300 -2171.1169 -2171.1169 0.050384588 0.30678646 -0.22791689 0.072284194 -2171.1169 0 1194400 -2171.1169 -2171.1169 -0.12143939 -0.14746855 -0.26456588 0.047716251 -2171.1169 0 1194500 -2171.1169 -2171.1169 0.00018215049 0.028618459 -0.042081471 0.014009463 -2171.1169 0 1194600 -2171.1169 -2171.1169 0.0047675806 0.012336026 0.012827708 -0.010860993 -2171.1169 0 1194689 -2171.1169 -2171.1169 -0.0018284565 0.011490544 -0.009305262 -0.007670652 -2171.1169 0 Loop time of 1.40326 on 1 procs for 841 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 = -2171.10454449 -2171.11685587 -2171.11685587 Force two-norm initial, final = 9.66155 7.32095e-05 Force max component initial, final = 5.78043 4.30405e-05 Final line search alpha, max atom move = 1 4.30405e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98781 | 0.98781 | 0.98781 | 0.0 | 70.39 Neigh | 0.22799 | 0.22799 | 0.22799 | 0.0 | 16.25 Comm | 0.057176 | 0.057176 | 0.057176 | 0.0 | 4.07 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1292 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 250 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194689 -2170.3954 -2170.3954 965.19584 -1222.5704 1495.1767 2622.9812 -2170.3954 0 1194700 -2170.4211 -2170.4211 -1012.543 -796.43429 -270.14209 -1971.0527 -2170.4211 0 1194800 -2170.4282 -2170.4282 65.169691 99.661018 -16.654315 112.50237 -2170.4282 0 1194900 -2170.429 -2170.429 -25.788945 28.837959 -53.666438 -52.538355 -2170.429 0 1195000 -2170.4291 -2170.4291 -6.1469136 -5.994745 5.5970661 -18.043062 -2170.4291 0 1195100 -2170.4291 -2170.4291 4.9009922 8.3690545 -1.6841671 8.0180892 -2170.4291 0 1195200 -2170.4292 -2170.4292 -0.86980434 -0.59071787 -0.59079134 -1.4279038 -2170.4292 0 1195300 -2170.4292 -2170.4292 0.51721825 -2.5281956 4.3500755 -0.27022521 -2170.4292 0 1195400 -2170.4292 -2170.4292 -0.13522458 -0.11532977 -0.1490732 -0.14127076 -2170.4292 0 1195500 -2170.4292 -2170.4292 0.0021918601 0.03199918 -0.001150576 -0.024273024 -2170.4292 0 1195553 -2170.4292 -2170.4292 -0.0017998577 -0.0099837291 -0.002726003 0.0073101591 -2170.4292 0 Loop time of 1.53208 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.39542279 -2170.42915234 -2170.42915234 Force two-norm initial, final = 12.3601 5.01035e-05 Force max component initial, final = 9.82252 3.74029e-05 Final line search alpha, max atom move = 1 3.74029e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93948 | 0.93948 | 0.93948 | 0.0 | 61.32 Neigh | 0.41062 | 0.41062 | 0.41062 | 0.0 | 26.80 Comm | 0.064981 | 0.064981 | 0.064981 | 0.0 | 4.24 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.1159 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 456 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195553 -2169.5842 -2169.5842 1158.1923 -1026.4231 1367.5686 3133.4312 -2169.5842 0 1195600 -2169.627 -2169.627 -34.696942 -44.293526 -35.215435 -24.581864 -2169.627 0 1195700 -2169.629 -2169.629 7.5381692 -82.097429 44.983469 59.728468 -2169.629 0 1195800 -2169.6297 -2169.6297 -0.72321775 0.86056351 -1.8000306 -1.2301861 -2169.6297 0 1195900 -2169.6297 -2169.6297 -0.23416476 -0.48657101 -0.97068903 0.75476575 -2169.6297 0 1196000 -2169.6297 -2169.6297 -1.627143 -2.1636575 -0.80630647 -1.9114649 -2169.6297 0 1196100 -2169.6297 -2169.6297 0.014194626 0.016739667 0.028744975 -0.0029007633 -2169.6297 0 1196200 -2169.6297 -2169.6297 -0.0021352337 -0.0075313615 0.00011128469 0.0010143758 -2169.6297 0 1196300 -2169.6297 -2169.6297 -0.0005412323 0.0032755518 0.0017807512 -0.0066799998 -2169.6297 0 1196400 -2169.6297 -2169.6297 -0.00020221636 -0.00026902265 -0.00072192722 0.00038430078 -2169.6297 0 1196500 -2169.6297 -2169.6297 -6.5943273e-07 -1.1798746e-06 7.8409574e-08 -8.7683314e-07 -2169.6297 0 1196546 -2169.6297 -2169.6297 -1.4128502e-07 -6.2967095e-08 -2.2149409e-07 -1.3939386e-07 -2169.6297 0 Loop time of 2.10388 on 1 procs for 993 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 = -2169.58423728 -2169.62971073 -2169.62971073 Force two-norm initial, final = 13.5732 1.10519e-09 Force max component initial, final = 11.7365 8.29735e-10 Final line search alpha, max atom move = 1 8.29735e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 65.82 Neigh | 0.44769 | 0.44769 | 0.44769 | 0.0 | 21.28 Comm | 0.076571 | 0.076571 | 0.076571 | 0.0 | 3.64 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.05 Other | | 0.1935 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 Neighbor list builds = 388 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196546 -2168.8082 -2168.8082 1120.0395 -858.70176 1159.9023 3058.918 -2168.8082 0 1196600 -2168.8496 -2168.8496 28.279682 57.269362 -142.96065 170.53033 -2168.8496 0 1196700 -2168.851 -2168.851 18.300968 30.526981 7.9701977 16.405724 -2168.851 0 1196800 -2168.8512 -2168.8512 1.1050752 -0.5834472 0.8318695 3.0668033 -2168.8512 0 1196900 -2168.8512 -2168.8512 -2.2745816 -6.7811042 -6.0734181 6.0307774 -2168.8512 0 1197000 -2168.8512 -2168.8512 3.1372518 5.2428793 4.0194991 0.14937694 -2168.8512 0 1197100 -2168.8512 -2168.8512 -0.73349866 -0.63234443 -0.71930119 -0.84885036 -2168.8512 0 1197200 -2168.8512 -2168.8512 0.0086704237 -0.01830154 0.030560924 0.013751887 -2168.8512 0 1197300 -2168.8512 -2168.8512 0.23833842 0.041673291 0.48548327 0.18785869 -2168.8512 0 1197370 -2168.8512 -2168.8512 0.00052735483 0.0045458695 -0.0088724749 0.0059086699 -2168.8512 0 Loop time of 1.43618 on 1 procs for 824 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 = -2168.8082485 -2168.8512285 -2168.8512285 Force two-norm initial, final = 12.8749 8.4868e-05 Force max component initial, final = 11.4602 3.32465e-05 Final line search alpha, max atom move = 1 3.32465e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93796 | 0.93796 | 0.93796 | 0.0 | 65.31 Neigh | 0.31633 | 0.31633 | 0.31633 | 0.0 | 22.03 Comm | 0.060433 | 0.060433 | 0.060433 | 0.0 | 4.21 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1204 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48313 ave 48313 max 48313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48313 Ave neighs/atom = 416.491 Neighbor list builds = 358 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197370 -2168.1438 -2168.1438 980.9758 -649.41625 945.09249 2647.2512 -2168.1438 0 1197400 -2168.173 -2168.173 -88.295752 -137.24258 -46.744519 -80.900152 -2168.173 0 1197500 -2168.1759 -2168.1759 17.309475 45.221388 11.748095 -5.0410568 -2168.1759 0 1197600 -2168.1761 -2168.1761 -9.0666541 -12.216268 -8.5644566 -6.4192383 -2168.1761 0 1197700 -2168.1761 -2168.1761 -0.7149232 -2.8989306 -1.9556365 2.7097975 -2168.1761 0 1197800 -2168.1761 -2168.1761 -0.22390664 7.2699219 0.78142703 -8.7230689 -2168.1761 0 1197900 -2168.1761 -2168.1761 -0.037384349 -1.7223044 0.46529003 1.1448613 -2168.1761 0 1198000 -2168.1761 -2168.1761 -0.26618542 0.064563132 -0.4992746 -0.36384479 -2168.1761 0 1198100 -2168.1761 -2168.1761 0.066135866 0.17877119 -0.17449417 0.19413057 -2168.1761 0 1198200 -2168.1761 -2168.1761 -0.27424732 -0.4254405 -0.58322437 0.18592289 -2168.1761 0 1198300 -2168.1761 -2168.1761 -0.030741883 -0.08104629 -0.027474345 0.016294985 -2168.1761 0 1198400 -2168.1761 -2168.1761 -0.00082814989 -0.00032341497 -0.00040457328 -0.0017564614 -2168.1761 0 1198500 -2168.1761 -2168.1761 1.7176045e-05 -0.00010399137 0.00016160614 -6.086635e-06 -2168.1761 0 1198574 -2168.1761 -2168.1761 1.2412837e-06 -5.9453815e-08 2.9600715e-06 8.2323327e-07 -2168.1761 0 Loop time of 2.10749 on 1 procs for 1204 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 = -2168.14377082 -2168.17613985 -2168.17613985 Force two-norm initial, final = 10.9891 3.17717e-08 Force max component initial, final = 9.92039 1.10946e-08 Final line search alpha, max atom move = 1 1.10946e-08 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 67.83 Neigh | 0.41695 | 0.41695 | 0.41695 | 0.0 | 19.78 Comm | 0.085479 | 0.085479 | 0.085479 | 0.0 | 4.06 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.06 Other | | 0.1741 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 442 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198574 -2167.6324 -2167.6324 751.91642 -462.25093 676.3141 2041.6861 -2167.6324 0 1198600 -2167.6497 -2167.6497 -138.0078 -20.322144 -525.39291 131.69166 -2167.6497 0 1198700 -2167.6518 -2167.6518 31.902907 41.564003 39.208469 14.93625 -2167.6518 0 1198800 -2167.6519 -2167.6519 0.66132646 1.1415304 0.19982572 0.6426232 -2167.6519 0 1198900 -2167.6519 -2167.6519 0.36466984 2.5179011 -1.3546511 -0.069240538 -2167.6519 0 1199000 -2167.6519 -2167.6519 0.14622329 0.14969242 0.082627138 0.2063503 -2167.6519 0 1199100 -2167.6519 -2167.6519 0.17627077 0.03070197 0.25358339 0.24452695 -2167.6519 0 1199200 -2167.6519 -2167.6519 0.042148169 0.054394057 0.032002196 0.040048253 -2167.6519 0 1199300 -2167.6519 -2167.6519 0.046015307 -0.1632791 0.035507039 0.26581798 -2167.6519 0 1199400 -2167.6519 -2167.6519 -0.036852603 -0.34578189 -0.0063655145 0.24158959 -2167.6519 0 1199500 -2167.6519 -2167.6519 -0.058458037 -0.11570637 0.050717597 -0.11038534 -2167.6519 0 1199600 -2167.6519 -2167.6519 0.0076076031 0.030208698 -0.0099636408 0.002577752 -2167.6519 0 1199673 -2167.6519 -2167.6519 -0.0070932985 -0.0031234536 -0.0090506414 -0.0091058006 -2167.6519 0 Loop time of 2.03232 on 1 procs for 1099 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 = -2167.63240432 -2167.65188962 -2167.65188962 Force two-norm initial, final = 8.38463 5.36475e-05 Force max component initial, final = 7.65278 3.41302e-05 Final line search alpha, max atom move = 1 3.41302e-05 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 71.90 Neigh | 0.28979 | 0.28979 | 0.28979 | 0.0 | 14.26 Comm | 0.081339 | 0.081339 | 0.081339 | 0.0 | 4.00 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.07 Other | | 0.1982 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 271 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199673 -2167.2946 -2167.2946 482.60437 -331.3166 430.38956 1348.7402 -2167.2946 0 1199700 -2167.3022 -2167.3022 73.547112 170.05311 -255.12638 305.71461 -2167.3022 0 1199800 -2167.3032 -2167.3032 5.1014166 -12.128309 14.352093 13.080466 -2167.3032 0 1199900 -2167.3032 -2167.3032 -2.1683946 -0.69283185 -7.7219377 1.9095858 -2167.3032 0 1200000 -2167.3033 -2167.3033 0.42084196 0.29267209 0.76615863 0.20369516 -2167.3033 0 1200100 -2167.3033 -2167.3033 0.54357762 -0.54448955 1.2894182 0.88580425 -2167.3033 0 1200200 -2167.3033 -2167.3033 0.31206453 0.9371604 0.31732376 -0.31829057 -2167.3033 0 1200216 -2167.3033 -2167.3033 0.019128153 0.17506661 -0.020743093 -0.096939061 -2167.3033 0 Loop time of 1.26542 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.29456203 -2167.30325332 -2167.30325332 Force two-norm initial, final = 5.54222 0.000845874 Force max component initial, final = 5.05632 0.000656412 Final line search alpha, max atom move = 1 0.000656412 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70962 | 0.70962 | 0.70962 | 0.0 | 56.08 Neigh | 0.40079 | 0.40079 | 0.40079 | 0.0 | 31.67 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 4.48 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.09748 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 358 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200216 -2167.1411 -2167.1411 226.4735 -151.7851 208.80427 622.40132 -2167.1411 0 1200300 -2167.1429 -2167.1429 20.412537 -40.665328 42.279356 59.623584 -2167.1429 0 1200400 -2167.143 -2167.143 -3.1084758 -9.259733 -1.143327 1.0776327 -2167.143 0 1200500 -2167.143 -2167.143 -0.14843044 1.0921792 -1.6874605 0.14998997 -2167.143 0 1200600 -2167.143 -2167.143 -1.1814 -1.5225004 0.87219657 -2.8938962 -2167.143 0 1200700 -2167.143 -2167.143 -0.20382484 -0.25031851 -0.25117815 -0.10997787 -2167.143 0 1200800 -2167.143 -2167.143 0.0713122 0.063861762 0.017445365 0.13262947 -2167.143 0 1200900 -2167.143 -2167.143 2.6649008e-05 -7.6996266e-05 -8.1422751e-05 0.00023836604 -2167.143 0 1201000 -2167.143 -2167.143 -2.7414595e-05 -2.4545436e-05 -2.8688657e-05 -2.9009693e-05 -2167.143 0 1201100 -2167.143 -2167.143 2.1976583e-07 1.2710838e-07 2.3824112e-07 2.9394799e-07 -2167.143 0 1201182 -2167.143 -2167.143 1.3936481e-09 4.5947644e-09 9.8602364e-10 -1.3998438e-09 -2167.143 0 Loop time of 1.82646 on 1 procs for 966 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 = -2167.14108252 -2167.14296739 -2167.14296739 Force two-norm initial, final = 2.56836 4.05929e-11 Force max component initial, final = 2.33362 1.72288e-11 Final line search alpha, max atom move = 1 1.72288e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 73.99 Neigh | 0.24691 | 0.24691 | 0.24691 | 0.0 | 13.52 Comm | 0.067639 | 0.067639 | 0.067639 | 0.0 | 3.70 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.06 Other | | 0.1592 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48393 ave 48393 max 48393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48393 Ave neighs/atom = 417.181 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201182 -2167.1741 -2167.1741 -39.685974 24.093166 -33.354204 -109.79688 -2167.1741 0 1201200 -2167.1741 -2167.1741 19.614712 -1.9136143 38.807404 21.950347 -2167.1741 0 1201300 -2167.1741 -2167.1741 -2.1455546 -2.2620691 -2.2012818 -1.973313 -2167.1741 0 1201388 -2167.1741 -2167.1741 0.035826533 0.06325602 0.030348815 0.013874766 -2167.1741 0 Loop time of 0.37751 on 1 procs for 206 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 = -2167.17406274 -2167.1741182 -2167.1741182 Force two-norm initial, final = 0.446487 0.000388438 Force max component initial, final = 0.411694 0.000237181 Final line search alpha, max atom move = 1 0.000237181 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23471 | 0.23471 | 0.23471 | 0.0 | 62.17 Neigh | 0.096407 | 0.096407 | 0.096407 | 0.0 | 25.54 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 4.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.07 Other | | 0.02985 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201388 -2167.3931 -2167.3931 -317.14132 161.169 -266.50905 -846.08391 -2167.3931 0 1201400 -2167.3958 -2167.3958 -399.60646 -458.9053 -473.34826 -266.56583 -2167.3958 0 1201500 -2167.3964 -2167.3964 -1.5218678 28.479515 -12.917009 -20.128109 -2167.3964 0 1201600 -2167.3965 -2167.3965 3.1099414 -6.7010638 3.6713176 12.35957 -2167.3965 0 1201700 -2167.3965 -2167.3965 -0.10473418 -0.15081056 -0.74101106 0.5776191 -2167.3965 0 1201800 -2167.3965 -2167.3965 0.18938176 0.27460387 0.13616088 0.15738054 -2167.3965 0 1201900 -2167.3965 -2167.3965 0.040729568 0.10749609 0.24376284 -0.22907023 -2167.3965 0 1202000 -2167.3965 -2167.3965 0.015400633 0.011977477 0.052825109 -0.018600688 -2167.3965 0 1202100 -2167.3965 -2167.3965 0.0011055659 0.0095047447 0.013020919 -0.019208966 -2167.3965 0 1202200 -2167.3965 -2167.3965 0.0058855604 -0.0041453382 -0.00028724611 0.022089265 -2167.3965 0 1202270 -2167.3965 -2167.3965 -0.013222376 -0.0036972015 -0.01865299 -0.017316937 -2167.3965 0 Loop time of 1.59602 on 1 procs for 882 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 = -2167.39307873 -2167.39645407 -2167.39645407 Force two-norm initial, final = 3.43416 9.69675e-05 Force max component initial, final = 3.17244 6.99355e-05 Final line search alpha, max atom move = 1 6.99355e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 70.45 Neigh | 0.26934 | 0.26934 | 0.26934 | 0.0 | 16.88 Comm | 0.060466 | 0.060466 | 0.060466 | 0.0 | 3.79 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.06 Other | | 0.1407 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 242 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202270 -2167.7931 -2167.7931 -518.00647 372.32634 -467.81503 -1458.5307 -2167.7931 0 1202300 -2167.803 -2167.803 -57.345166 -114.8301 -19.228378 -37.977015 -2167.803 0 1202400 -2167.8041 -2167.8041 -8.7712484 -13.686168 -5.5173834 -7.1101941 -2167.8041 0 1202500 -2167.8041 -2167.8041 -1.5095004 -0.93374055 -0.081078538 -3.513682 -2167.8041 0 1202600 -2167.8041 -2167.8041 1.0124029 3.8060688 0.23913036 -1.0079904 -2167.8041 0 1202700 -2167.8041 -2167.8041 -0.12808872 -0.35774636 0.024436515 -0.050956313 -2167.8041 0 1202800 -2167.8041 -2167.8041 0.029250552 -0.011275451 0.094789195 0.0042379129 -2167.8041 0 1202882 -2167.8041 -2167.8041 1.1133546e-05 -0.00055919769 0.00019922668 0.00039337165 -2167.8041 0 Loop time of 1.06573 on 1 procs for 612 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 = -2167.79305062 -2167.80409295 -2167.80409295 Force two-norm initial, final = 6.01013 1.54687e-05 Force max component initial, final = 5.4684 3.13481e-06 Final line search alpha, max atom move = 1 3.13481e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67739 | 0.67739 | 0.67739 | 0.0 | 63.56 Neigh | 0.25726 | 0.25726 | 0.25726 | 0.0 | 24.14 Comm | 0.046227 | 0.046227 | 0.046227 | 0.0 | 4.34 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.08411 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 285 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202882 -2168.3598 -2168.3598 -770.38112 479.99202 -695.21321 -2095.9222 -2168.3598 0 1202900 -2168.3788 -2168.3788 4.8076857 129.57459 248.00341 -363.15494 -2168.3788 0 1203000 -2168.3819 -2168.3819 -15.325168 -20.664574 -5.4423755 -19.868553 -2168.3819 0 1203100 -2168.3819 -2168.3819 0.79798288 3.6878885 0.068970165 -1.36291 -2168.3819 0 1203200 -2168.3819 -2168.3819 -5.5168343 -3.49958 -4.8042923 -8.2466305 -2168.3819 0 1203300 -2168.3819 -2168.3819 -0.02970858 0.0094171886 -0.01713213 -0.081410798 -2168.3819 0 1203336 -2168.3819 -2168.3819 -0.030483549 -0.039507706 -0.049350365 -0.0025925747 -2168.3819 0 Loop time of 0.861439 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.35977933 -2168.38193168 -2168.38193168 Force two-norm initial, final = 8.60997 0.000279528 Force max component initial, final = 7.8571 0.000184973 Final line search alpha, max atom move = 1 0.000184973 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51056 | 0.51056 | 0.51056 | 0.0 | 59.27 Neigh | 0.24759 | 0.24759 | 0.24759 | 0.0 | 28.74 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 4.43 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.06446 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 270 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203336 -2169.066 -2169.066 -925.38368 659.50628 -897.19173 -2538.4656 -2169.066 0 1203400 -2169.0983 -2169.0983 20.438485 -111.99369 65.781735 107.52741 -2169.0983 0 1203500 -2169.0995 -2169.0995 -2.1792319 -0.57348445 -3.1448154 -2.8193957 -2169.0995 0 1203600 -2169.0996 -2169.0996 -7.7493207 -18.043161 -12.094693 6.8898915 -2169.0996 0 1203700 -2169.0996 -2169.0996 -6.5864599 -5.8339605 0.16962491 -14.095044 -2169.0996 0 1203800 -2169.0996 -2169.0996 -2.6394541 -1.8165567 -3.0371415 -3.0646643 -2169.0996 0 1203900 -2169.0996 -2169.0996 -0.36634055 -0.46000583 -0.36826689 -0.27074894 -2169.0996 0 1204000 -2169.0996 -2169.0996 0.0024734917 0.0024323035 0.00222832 0.0027598518 -2169.0996 0 1204100 -2169.0996 -2169.0996 -4.710295e-08 3.5253266e-08 -2.317009e-08 -1.5339203e-07 -2169.0996 0 1204179 -2169.0996 -2169.0996 8.3213961e-07 6.9827003e-07 9.4987996e-07 8.4826884e-07 -2169.0996 0 Loop time of 1.4406 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.06597761 -2169.09957548 -2169.09957548 Force two-norm initial, final = 10.5599 5.47573e-09 Force max component initial, final = 9.51427 3.55957e-09 Final line search alpha, max atom move = 1 3.55957e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93485 | 0.93485 | 0.93485 | 0.0 | 64.89 Neigh | 0.32866 | 0.32866 | 0.32866 | 0.0 | 22.81 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 4.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1149 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 362 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204179 -2169.8587 -2169.8587 -1042.0749 811.4637 -1097.5124 -2840.176 -2169.8587 0 1204200 -2169.8949 -2169.8949 -2.8076156 -14.585584 -62.625121 68.787858 -2169.8949 0 1204300 -2169.9004 -2169.9004 -11.791414 -15.532401 -9.4600641 -10.381776 -2169.9004 0 1204400 -2169.9006 -2169.9006 20.451574 28.548303 14.734004 18.072417 -2169.9006 0 1204500 -2169.9006 -2169.9006 0.49334189 1.2997984 0.30385282 -0.12362554 -2169.9006 0 1204600 -2169.9006 -2169.9006 1.4384895 2.5108328 0.59705876 1.2075771 -2169.9006 0 1204700 -2169.9006 -2169.9006 0.22487554 0.30396638 0.066306412 0.30435381 -2169.9006 0 1204800 -2169.9006 -2169.9006 -0.060351935 -0.031767842 0.041083789 -0.19037175 -2169.9006 0 1204900 -2169.9006 -2169.9006 -0.14292816 -0.14015199 -0.50562863 0.21699615 -2169.9006 0 1205000 -2169.9006 -2169.9006 -0.0028017916 -0.0065076571 0.0019593308 -0.0038570484 -2169.9006 0 1205100 -2169.9006 -2169.9006 -0.00035013404 4.1265022e-05 -0.0002786544 -0.00081301274 -2169.9006 0 1205135 -2169.9006 -2169.9006 0.00013961392 -1.4561882e-05 0.00015626926 0.0002771344 -2169.9006 0 Loop time of 1.63142 on 1 procs for 956 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 = -2169.85870396 -2169.90063447 -2169.90063447 Force two-norm initial, final = 11.9927 1.38198e-06 Force max component initial, final = 10.6427 1.03853e-06 Final line search alpha, max atom move = 1 1.03853e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 66.42 Neigh | 0.34309 | 0.34309 | 0.34309 | 0.0 | 21.03 Comm | 0.068516 | 0.068516 | 0.068516 | 0.0 | 4.20 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.135 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 372 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205135 -2170.6485 -2170.6485 -1011.5072 1005.2945 -1267.5493 -2772.2667 -2170.6485 0 1205200 -2170.6878 -2170.6878 154.28719 130.49717 147.59187 184.77251 -2170.6878 0 1205300 -2170.6891 -2170.6891 -6.7096621 10.064792 -22.258973 -7.9348051 -2170.6891 0 1205400 -2170.6891 -2170.6891 -2.487749 -0.97279335 -3.2348436 -3.2556099 -2170.6891 0 1205500 -2170.6892 -2170.6892 -2.2747284 -2.2451243 -3.2392564 -1.3398044 -2170.6892 0 1205600 -2170.6892 -2170.6892 -0.36523568 -0.55104436 -0.85383851 0.30917583 -2170.6892 0 1205700 -2170.6892 -2170.6892 0.13213695 0.18768696 0.046953513 0.16177039 -2170.6892 0 1205800 -2170.6892 -2170.6892 0.17914342 0.11061025 -0.11862991 0.54544991 -2170.6892 0 1205900 -2170.6892 -2170.6892 -0.20941484 -0.23749489 -0.29485327 -0.095896362 -2170.6892 0 1206000 -2170.6892 -2170.6892 0.067005981 0.0083944851 0.058489945 0.13413351 -2170.6892 0 1206100 -2170.6892 -2170.6892 -0.00051123806 -0.059125449 -0.045911841 0.10350357 -2170.6892 0 1206125 -2170.6892 -2170.6892 0.025964124 0.026366967 -0.0091503815 0.060675787 -2170.6892 0 Loop time of 1.73838 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.64845384 -2170.68915287 -2170.68915287 Force two-norm initial, final = 12.2002 0.000314037 Force max component initial, final = 10.3856 0.00022732 Final line search alpha, max atom move = 1 0.00022732 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 66.64 Neigh | 0.35763 | 0.35763 | 0.35763 | 0.0 | 20.57 Comm | 0.072792 | 0.072792 | 0.072792 | 0.0 | 4.19 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.06 Other | | 0.1482 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 356 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206125 -2171.2891 -2171.2891 -791.40613 1188.8929 -1387.2486 -2175.8627 -2171.2891 0 1206200 -2171.3144 -2171.3144 -34.054853 -21.981845 -83.579868 3.3971528 -2171.3144 0 1206300 -2171.3153 -2171.3153 22.094459 -11.289269 87.587885 -10.015238 -2171.3153 0 1206400 -2171.3154 -2171.3154 -0.19308579 1.03296 -0.64701226 -0.9652051 -2171.3154 0 1206500 -2171.3154 -2171.3154 -0.9830332 -1.3234233 0.95739938 -2.5830757 -2171.3154 0 1206600 -2171.3154 -2171.3154 0.13088356 0.11619824 0.059457138 0.21699529 -2171.3154 0 1206700 -2171.3154 -2171.3154 -0.16830756 -0.26498546 -0.010225655 -0.22971157 -2171.3154 0 1206800 -2171.3154 -2171.3154 -0.24603908 0.284136 -0.035447834 -0.9868054 -2171.3154 0 1206900 -2171.3154 -2171.3154 -0.037018772 -0.062473396 -0.10729653 0.058713614 -2171.3154 0 1206990 -2171.3154 -2171.3154 -0.029734109 -0.029422346 -0.064344005 0.004564023 -2171.3154 0 Loop time of 1.3826 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.28907907 -2171.31540513 -2171.31540513 Force two-norm initial, final = 10.7693 0.000269525 Force max component initial, final = 8.14934 0.000240989 Final line search alpha, max atom move = 1 0.000240989 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94023 | 0.94023 | 0.94023 | 0.0 | 68.00 Neigh | 0.26919 | 0.26919 | 0.26919 | 0.0 | 19.47 Comm | 0.057808 | 0.057808 | 0.057808 | 0.0 | 4.18 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.06 Other | | 0.1144 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 304 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206990 -2171.5831 -2171.5831 -343.33224 1362.6547 -1412.3787 -980.27277 -2171.5831 0 1207000 -2171.5878 -2171.5878 -24.834645 102.94096 29.394961 -206.83986 -2171.5878 0 1207100 -2171.5893 -2171.5893 38.695641 44.921083 1.7460726 69.419768 -2171.5893 0 1207200 -2171.5894 -2171.5894 -5.5657687 9.4516186 -13.599227 -12.549697 -2171.5894 0 1207300 -2171.5894 -2171.5894 -2.1255727 -0.25709086 3.5278627 -9.64749 -2171.5894 0 1207400 -2171.5894 -2171.5894 1.770851 -0.28936052 8.487052 -2.8851384 -2171.5894 0 1207500 -2171.5894 -2171.5894 0.10728606 0.6762354 -0.48892491 0.13454769 -2171.5894 0 1207600 -2171.5894 -2171.5894 -0.062041776 -0.065266111 -0.051520165 -0.06933905 -2171.5894 0 1207696 -2171.5894 -2171.5894 0.0053766166 0.022635157 -0.00064132234 -0.0058639848 -2171.5894 0 Loop time of 1.24182 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.58306621 -2171.5893932 -2171.5893932 Force two-norm initial, final = 8.24913 0.000164035 Force max component initial, final = 5.28887 8.4733e-05 Final line search alpha, max atom move = 1 8.4733e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77421 | 0.77421 | 0.77421 | 0.0 | 62.34 Neigh | 0.31648 | 0.31648 | 0.31648 | 0.0 | 25.49 Comm | 0.054232 | 0.054232 | 0.054232 | 0.0 | 4.37 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.09604 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 346 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207696 -2171.3322 -2171.3322 348.83704 1465.4959 -1311.6864 892.70166 -2171.3322 0 1207700 -2171.3343 -2171.3343 783.4912 33.49515 1030.7276 1286.2509 -2171.3343 0 1207800 -2171.3373 -2171.3373 38.406366 101.86415 20.961289 -7.6063428 -2171.3373 0 1207900 -2171.3373 -2171.3373 -1.3154334 -2.3684397 -0.90901183 -0.66884857 -2171.3373 0 1208000 -2171.3373 -2171.3373 0.94930983 0.58197224 0.82737314 1.4385841 -2171.3373 0 1208100 -2171.3373 -2171.3373 0.71275296 1.1721295 1.1605343 -0.19440492 -2171.3373 0 1208124 -2171.3373 -2171.3373 0.07682002 0.039053253 0.085968127 0.10543868 -2171.3373 0 Loop time of 0.814918 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.33221672 -2171.33734476 -2171.33734476 Force two-norm initial, final = 8.11634 0.000896324 Force max component initial, final = 5.48735 0.000394794 Final line search alpha, max atom move = 1 0.000394794 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47103 | 0.47103 | 0.47103 | 0.0 | 57.80 Neigh | 0.24706 | 0.24706 | 0.24706 | 0.0 | 30.32 Comm | 0.037305 | 0.037305 | 0.037305 | 0.0 | 4.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.05 Other | | 0.059 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 272 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208124 -2170.4434 -2170.4434 1172.2079 1419.0148 -1096.2224 3193.8314 -2170.4434 0 1208200 -2170.4919 -2170.4919 -43.827482 -8.3646875 -105.92216 -17.195599 -2170.4919 0 1208300 -2170.4931 -2170.4931 0.81607038 -4.4761114 8.1271701 -1.2028476 -2170.4931 0 1208400 -2170.4931 -2170.4931 -1.560521 2.6981682 -1.6241234 -5.7556076 -2170.4931 0 1208500 -2170.4931 -2170.4931 -0.31998233 -0.5744775 -0.4539058 0.0684363 -2170.4931 0 1208600 -2170.4931 -2170.4931 -0.19428667 -0.29407092 -0.57185886 0.28306978 -2170.4931 0 1208700 -2170.4931 -2170.4931 -0.0035242559 -0.31909154 0.082014888 0.22650388 -2170.4931 0 1208800 -2170.4931 -2170.4931 -0.0016060455 0.15978357 -0.086725968 -0.07787574 -2170.4931 0 1208900 -2170.4931 -2170.4931 -0.093375042 -0.058525349 -0.055580583 -0.1660192 -2170.4931 0 1209000 -2170.4931 -2170.4931 -0.020647859 -0.010132475 -0.038460735 -0.013350368 -2170.4931 0 1209100 -2170.4931 -2170.4931 -0.075854132 -0.081618127 -0.045849749 -0.10009452 -2170.4931 0 1209200 -2170.4931 -2170.4931 -0.037612388 0.12682697 -0.11345214 -0.12621199 -2170.4931 0 1209300 -2170.4931 -2170.4931 -0.016082469 -0.0084767033 -0.052493501 0.012722797 -2170.4931 0 1209400 -2170.4931 -2170.4931 -0.00067326211 -0.0014451382 -0.0026172671 0.0020426189 -2170.4931 0 1209500 -2170.4931 -2170.4931 -0.00029638638 -0.00035563535 -0.00044432487 -8.9198926e-05 -2170.4931 0 1209600 -2170.4931 -2170.4931 1.5981559e-06 -1.3885961e-06 4.8322821e-06 1.3507817e-06 -2170.4931 0 1209629 -2170.4931 -2170.4931 -1.8971789e-07 -9.3809822e-08 -4.6729576e-07 -8.048085e-09 -2170.4931 0 Loop time of 2.26177 on 1 procs for 1505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.44343538 -2170.49313188 -2170.49313188 Force two-norm initial, final = 13.9321 1.7908e-09 Force max component initial, final = 11.9598 1.75062e-09 Final line search alpha, max atom move = 1 1.75062e-09 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 72.84 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 14.17 Comm | 0.090705 | 0.090705 | 0.090705 | 0.0 | 4.01 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.07 Other | | 0.2011 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 354 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209629 -2169.0166 -2169.0166 1939.191 1227.6934 -802.54963 5392.4291 -2169.0166 0 1209700 -2169.1435 -2169.1435 118.78943 -254.07877 152.15206 458.29499 -2169.1435 0 1209800 -2169.1477 -2169.1477 5.3683692 10.422659 -42.315234 47.997683 -2169.1477 0 1209900 -2169.1478 -2169.1478 -3.3014144 -23.605839 7.3019099 6.399686 -2169.1478 0 1210000 -2169.1478 -2169.1478 -2.3399942 -2.2932316 -0.65652652 -4.0702246 -2169.1478 0 1210100 -2169.1478 -2169.1478 1.4521963 2.4197585 3.6231469 -1.6863166 -2169.1478 0 1210163 -2169.1478 -2169.1478 -0.38676568 -0.21362171 -0.28159114 -0.66508417 -2169.1478 0 Loop time of 1.08193 on 1 procs for 534 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.01656198 -2169.14779499 -2169.14779499 Force two-norm initial, final = 21.329 0.00288554 Force max component initial, final = 20.1978 0.00249086 Final line search alpha, max atom move = 1 0.00249086 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58267 | 0.58267 | 0.58267 | 0.0 | 53.85 Neigh | 0.37584 | 0.37584 | 0.37584 | 0.0 | 34.74 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 4.63 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.07268 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 418 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210163 -2167.2875 -2167.2875 2467.9716 903.29026 -521.56159 7022.1861 -2167.2875 0 1210200 -2167.48 -2167.48 62.478693 172.13623 -7.8346805 23.134528 -2167.48 0 1210300 -2167.4947 -2167.4947 -10.978599 -17.325341 -21.900926 6.2904707 -2167.4947 0 1210400 -2167.4949 -2167.4949 29.513248 -0.79560093 62.364308 26.971038 -2167.4949 0 1210500 -2167.495 -2167.495 -1.142233 0.051473259 -1.7707338 -1.7074385 -2167.495 0 1210600 -2167.495 -2167.495 -0.26745216 0.068584242 -0.60856245 -0.26237827 -2167.495 0 1210700 -2167.495 -2167.495 0.14208599 0.032233492 0.11064592 0.28337855 -2167.495 0 1210800 -2167.495 -2167.495 0.053571523 -0.025263071 0.080672455 0.10530518 -2167.495 0 1210900 -2167.495 -2167.495 7.9326426e-06 1.1070327e-05 1.122989e-05 1.49771e-06 -2167.495 0 1210906 -2167.495 -2167.495 6.5260153e-05 6.3591299e-05 6.6402317e-05 6.5786843e-05 -2167.495 0 Loop time of 1.27679 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.28751547 -2167.49499111 -2167.49499111 Force two-norm initial, final = 27.1123 7.65518e-07 Force max component initial, final = 26.313 2.48959e-07 Final line search alpha, max atom move = 1 2.48959e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 63.78 Neigh | 0.30605 | 0.30605 | 0.30605 | 0.0 | 23.97 Comm | 0.054855 | 0.054855 | 0.054855 | 0.0 | 4.30 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1007 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 332 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210906 -2165.4904 -2165.4904 2664.2786 541.55104 -303.04088 7754.3256 -2165.4904 0 1211000 -2165.7315 -2165.7315 276.88472 176.26844 123.6618 530.72392 -2165.7315 0 1211100 -2165.735 -2165.735 3.593403 1.1911541 2.9299855 6.6590694 -2165.735 0 1211200 -2165.7351 -2165.7351 -4.2169506 -3.549557 -3.2199245 -5.8813704 -2165.7351 0 1211300 -2165.7351 -2165.7351 -0.80259016 1.406247 -3.1707527 -0.64326477 -2165.7351 0 1211400 -2165.7351 -2165.7351 -0.73771947 -2.7162391 1.548302 -1.0452213 -2165.7351 0 1211500 -2165.7351 -2165.7351 0.020703739 -0.82543781 0.1224314 0.76511763 -2165.7351 0 1211600 -2165.7351 -2165.7351 -0.28181925 -0.76211982 -0.1730356 0.089697672 -2165.7351 0 1211700 -2165.7351 -2165.7351 0.11043242 0.099909507 0.073199952 0.1581878 -2165.7351 0 1211800 -2165.7351 -2165.7351 -0.11407586 -0.10539317 -0.13745979 -0.099374624 -2165.7351 0 1211875 -2165.7351 -2165.7351 0.012178397 0.012880545 -0.0072399837 0.030894629 -2165.7351 0 Loop time of 1.66357 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.49038538 -2165.73512637 -2165.73512637 Force two-norm initial, final = 29.722 0.000258966 Force max component initial, final = 29.072 0.000115817 Final line search alpha, max atom move = 1 0.000115817 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 63.46 Neigh | 0.40441 | 0.40441 | 0.40441 | 0.0 | 24.31 Comm | 0.072002 | 0.072002 | 0.072002 | 0.0 | 4.33 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.06 Other | | 0.1303 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 446 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211875 -2163.7732 -2163.7732 2629.0829 203.58903 -149.14551 7832.8053 -2163.7732 0 1211900 -2163.9881 -2163.9881 -26.87267 61.727297 -359.04386 216.69855 -2163.9881 0 1212000 -2164.016 -2164.016 -26.595774 -0.12654089 -71.24354 -8.4172406 -2164.016 0 1212100 -2164.0167 -2164.0167 22.283573 55.003784 14.08509 -2.2381564 -2164.0167 0 1212200 -2164.0168 -2164.0168 22.261264 31.884324 4.4077042 30.491763 -2164.0168 0 1212300 -2164.0168 -2164.0168 0.082527287 -0.32721491 -0.058644547 0.63344132 -2164.0168 0 1212400 -2164.0168 -2164.0168 -5.242295 0.21826192 -7.5661205 -8.3790264 -2164.0168 0 1212500 -2164.0168 -2164.0168 0.73994614 0.42086415 1.0500435 0.74893078 -2164.0168 0 1212600 -2164.0168 -2164.0168 0.014140743 0.01097244 0.024458258 0.0069915304 -2164.0168 0 1212700 -2164.0168 -2164.0168 0.029179919 0.073235294 0.033408469 -0.019104006 -2164.0168 0 1212745 -2164.0168 -2164.0168 -0.0008747963 -0.0025332059 -0.002626073 0.00253489 -2164.0168 0 Loop time of 1.60072 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.77320252 -2164.01684922 -2164.01684922 Force two-norm initial, final = 29.9449 3.35242e-05 Force max component initial, final = 29.3836 9.85691e-06 Final line search alpha, max atom move = 1 9.85691e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94651 | 0.94651 | 0.94651 | 0.0 | 59.13 Neigh | 0.46417 | 0.46417 | 0.46417 | 0.0 | 29.00 Comm | 0.071403 | 0.071403 | 0.071403 | 0.0 | 4.46 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1176 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 513 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212745 -2162.2137 -2162.2137 2452.9448 -13.974002 -53.509164 7426.3176 -2162.2137 0 1212800 -2162.4205 -2162.4205 -189.00166 -44.184346 -409.68788 -113.13274 -2162.4205 0 1212900 -2162.4294 -2162.4294 -124.87596 -22.83728 -107.92286 -243.86774 -2162.4294 0 1213000 -2162.4299 -2162.4299 2.4731387 13.983641 33.469356 -40.033581 -2162.4299 0 1213100 -2162.4299 -2162.4299 -5.9998758 3.4199048 -4.8392148 -16.580317 -2162.4299 0 1213200 -2162.4299 -2162.4299 -0.2962685 0.39872813 -0.34249905 -0.94503457 -2162.4299 0 1213300 -2162.4299 -2162.4299 1.1768805 1.3167958 0.62592564 1.5879201 -2162.4299 0 1213400 -2162.4299 -2162.4299 0.01395364 0.023683717 0.021424589 -0.0032473848 -2162.4299 0 1213500 -2162.4299 -2162.4299 4.27072e-05 0.00066608776 0.00061927812 -0.0011572443 -2162.4299 0 1213600 -2162.4299 -2162.4299 3.9413238e-07 3.64093e-06 -1.169288e-06 -1.2892449e-06 -2162.4299 0 1213700 -2162.4299 -2162.4299 -5.2891727e-07 -5.1610922e-07 -5.6642866e-07 -5.0421393e-07 -2162.4299 0 1213800 -2162.4299 -2162.4299 1.5667769e-09 6.5983235e-08 9.0721752e-08 -1.5200466e-07 -2162.4299 0 1213812 -2162.4299 -2162.4299 -3.2347326e-09 -5.7024136e-09 -1.0592994e-08 6.59121e-09 -2162.4299 0 Loop time of 1.76144 on 1 procs for 1067 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.21368096 -2162.4299063 -2162.4299063 Force two-norm initial, final = 28.3789 6.06271e-11 Force max component initial, final = 27.876 3.97839e-11 Final line search alpha, max atom move = 1 3.97839e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 65.53 Neigh | 0.38935 | 0.38935 | 0.38935 | 0.0 | 22.10 Comm | 0.075473 | 0.075473 | 0.075473 | 0.0 | 4.28 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.141 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 434 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213812 -2160.8372 -2160.8372 2195.1001 -169.17161 -14.655571 6769.1274 -2160.8372 0 1213900 -2161.0128 -2161.0128 93.138095 -5.5144868 -79.245645 364.17442 -2161.0128 0 1214000 -2161.0159 -2161.0159 11.298094 2.1301755 29.835816 1.9282919 -2161.0159 0 1214100 -2161.016 -2161.016 8.2903359 26.221427 18.369432 -19.719851 -2161.016 0 1214200 -2161.016 -2161.016 0.90833187 -7.5387408 -2.0611123 12.324849 -2161.016 0 1214300 -2161.016 -2161.016 -4.0848841 -3.9987202 0.023836345 -8.2797685 -2161.016 0 1214400 -2161.016 -2161.016 0.38429868 0.76930068 0.22018583 0.16340952 -2161.016 0 1214500 -2161.016 -2161.016 1.0518033 1.1975452 -0.62754953 2.585414 -2161.016 0 1214600 -2161.016 -2161.016 -0.1023723 -0.10692238 -0.071790117 -0.1284044 -2161.016 0 1214700 -2161.016 -2161.016 -0.032136502 0.009456656 -0.046720233 -0.05914593 -2161.016 0 1214800 -2161.016 -2161.016 -0.035358581 0.034484773 -0.042406678 -0.098153837 -2161.016 0 1214881 -2161.016 -2161.016 -0.19829276 -0.079367455 -0.31665404 -0.19885678 -2161.016 0 Loop time of 1.78291 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.83724172 -2161.01602157 -2161.01602157 Force two-norm initial, final = 25.8742 0.00143704 Force max component initial, final = 25.4243 0.00118992 Final line search alpha, max atom move = 1 0.00118992 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 65.12 Neigh | 0.40191 | 0.40191 | 0.40191 | 0.0 | 22.54 Comm | 0.076343 | 0.076343 | 0.076343 | 0.0 | 4.28 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1424 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 451 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214881 -2161.23 -2161.23 -314.65386 -91.895604 91.780177 -943.84616 -2161.23 0 1214900 -2161.2335 -2161.2335 -46.699801 32.316755 -142.17824 -30.237917 -2161.2335 0 1215000 -2161.234 -2161.234 -5.9027314 25.735841 -22.988071 -20.455965 -2161.234 0 1215100 -2161.234 -2161.234 -5.8073156 -9.2495438 -0.51426546 -7.6581376 -2161.234 0 1215200 -2161.234 -2161.234 -0.17154425 -0.43084573 -0.071584497 -0.012202517 -2161.234 0 1215300 -2161.234 -2161.234 -0.050725942 0.14295789 -0.078039249 -0.21709647 -2161.234 0 1215400 -2161.234 -2161.234 -0.11762029 -0.18252874 -0.0072618883 -0.16307024 -2161.234 0 1215500 -2161.234 -2161.234 -0.055493914 -0.090246487 0.00986151 -0.086096766 -2161.234 0 1215600 -2161.234 -2161.234 -0.036096007 0.054752886 -0.065616496 -0.097424409 -2161.234 0 1215684 -2161.234 -2161.234 0.15566222 0.16154438 0.13286873 0.17257354 -2161.234 0 Loop time of 1.28095 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 = -2161.22995873 -2161.23400871 -2161.23400871 Force two-norm initial, final = 3.63937 0.00102666 Force max component initial, final = 3.54701 0.000648538 Final line search alpha, max atom move = 1 0.000648538 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89377 | 0.89377 | 0.89377 | 0.0 | 69.77 Neigh | 0.22284 | 0.22284 | 0.22284 | 0.0 | 17.40 Comm | 0.05266 | 0.05266 | 0.05266 | 0.0 | 4.11 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1107 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 244 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215684 -2159.872 -2159.872 1917.2556 -228.07208 29.211506 5950.6274 -2159.872 0 1215700 -2159.989 -2159.989 -192.6313 -715.29522 104.62174 32.779596 -2159.989 0 1215800 -2160.0095 -2160.0095 21.056239 38.587156 13.466519 11.115043 -2160.0095 0 1215900 -2160.01 -2160.01 22.091866 21.447929 25.949815 18.877853 -2160.01 0 1216000 -2160.01 -2160.01 -0.61093126 -0.49485582 -3.3706928 2.0327549 -2160.01 0 1216100 -2160.0101 -2160.0101 0.22501264 0.20626084 0.34933204 0.11944504 -2160.0101 0 1216200 -2160.0101 -2160.0101 0.15576218 -0.1401336 0.35131912 0.25610102 -2160.0101 0 1216300 -2160.0101 -2160.0101 -0.45842474 0.28082826 -0.7161914 -0.93991109 -2160.0101 0 1216400 -2160.0101 -2160.0101 -0.0063005738 -0.022501798 0.043129135 -0.039529059 -2160.0101 0 1216500 -2160.0101 -2160.0101 0.014399815 0.020787577 0.022474666 -6.2796912e-05 -2160.0101 0 1216600 -2160.0101 -2160.0101 0.0013444256 0.026313948 -0.019316728 -0.0029639437 -2160.0101 0 1216700 -2160.0101 -2160.0101 0.0025446293 -0.00058971886 -0.0066035643 0.014827171 -2160.0101 0 1216800 -2160.0101 -2160.0101 0.0020465619 -0.00032094896 0.0044224073 0.0020382274 -2160.0101 0 1216900 -2160.0101 -2160.0101 0.0021042813 0.00021427878 0.0021373411 0.0039612241 -2160.0101 0 1217000 -2160.0101 -2160.0101 9.0050256e-05 0.00021328673 0.00011928099 -6.2416951e-05 -2160.0101 0 1217100 -2160.0101 -2160.0101 7.7677046e-05 6.8319263e-05 7.1950199e-05 9.2761678e-05 -2160.0101 0 1217132 -2160.0101 -2160.0101 3.4744629e-06 1.405466e-05 -6.8880001e-06 3.2567283e-06 -2160.0101 0 Loop time of 2.23699 on 1 procs for 1448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.87195728 -2160.0100538 -2160.0100538 Force two-norm initial, final = 22.7544 6.56671e-08 Force max component initial, final = 22.3606 5.28433e-08 Final line search alpha, max atom move = 1 5.28433e-08 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5841 | 1.5841 | 1.5841 | 0.0 | 70.81 Neigh | 0.36469 | 0.36469 | 0.36469 | 0.0 | 16.30 Comm | 0.091281 | 0.091281 | 0.091281 | 0.0 | 4.08 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.02 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.07 Other | | 0.1951 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 412 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217132 -2158.8716 -2158.8716 1602.0173 -301.29492 32.808724 5074.5381 -2158.8716 0 1217200 -2158.97 -2158.97 26.172773 8.3455557 15.255132 54.917631 -2158.97 0 1217300 -2158.9732 -2158.9732 -41.772106 -57.616604 -32.383507 -35.316206 -2158.9732 0 1217400 -2158.9732 -2158.9732 -2.3902101 -1.9966514 -4.329921 -0.84405779 -2158.9732 0 1217500 -2158.9732 -2158.9732 -1.3418396 -1.0805931 -0.54889995 -2.3960258 -2158.9732 0 1217600 -2158.9732 -2158.9732 0.1034813 0.20547604 0.24998436 -0.14501649 -2158.9732 0 1217700 -2158.9732 -2158.9732 -0.14561654 0.094146019 -0.078555201 -0.45244043 -2158.9732 0 1217800 -2158.9732 -2158.9732 0.13579262 0.19677308 0.065426919 0.14517788 -2158.9732 0 1217900 -2158.9732 -2158.9732 0.0061805194 0.047529358 -0.01546349 -0.01352431 -2158.9732 0 1218000 -2158.9732 -2158.9732 0.00023612592 0.00037856175 0.00094554945 -0.00061573344 -2158.9732 0 1218083 -2158.9732 -2158.9732 -1.2935089e-05 -0.00010345116 1.0191038e-05 5.4454855e-05 -2158.9732 0 Loop time of 1.58134 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.87157127 -2158.97323052 -2158.97323052 Force two-norm initial, final = 19.4281 4.48493e-07 Force max component initial, final = 19.0782 3.89126e-07 Final line search alpha, max atom move = 1 3.89126e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 66.62 Neigh | 0.32906 | 0.32906 | 0.32906 | 0.0 | 20.81 Comm | 0.066854 | 0.066854 | 0.066854 | 0.0 | 4.23 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1307 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 366 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218083 -2158.0476 -2158.0476 1320.8652 -307.24494 54.77859 4215.0619 -2158.0476 0 1218100 -2158.1074 -2158.1074 442.8156 181.33222 167.90973 979.20485 -2158.1074 0 1218200 -2158.1179 -2158.1179 -36.725773 36.651102 -32.973161 -113.85526 -2158.1179 0 1218300 -2158.1184 -2158.1184 -23.041305 -26.389458 -2.5875658 -40.14689 -2158.1184 0 1218400 -2158.1185 -2158.1185 7.1153241 0.42362597 10.204472 10.717874 -2158.1185 0 1218500 -2158.1185 -2158.1185 0.18264182 -0.12535684 1.5495063 -0.87622395 -2158.1185 0 1218600 -2158.1185 -2158.1185 -0.42657488 1.1517068 -2.310697 -0.12073446 -2158.1185 0 1218700 -2158.1185 -2158.1185 -0.00048754127 -0.19961115 0.03012455 0.16802397 -2158.1185 0 1218800 -2158.1185 -2158.1185 0.10980471 0.15587606 0.33582764 -0.16228956 -2158.1185 0 1218900 -2158.1185 -2158.1185 -0.0027015269 -0.0039582659 -0.0066536839 0.0025073692 -2158.1185 0 1219000 -2158.1185 -2158.1185 -0.00010305253 -0.00024520882 -0.000197771 0.00013382222 -2158.1185 0 1219100 -2158.1185 -2158.1185 -0.0002890777 -0.00043062795 -0.00068357687 0.00024697173 -2158.1185 0 1219200 -2158.1185 -2158.1185 4.9509207e-07 1.0441599e-06 -1.0115046e-06 1.4526209e-06 -2158.1185 0 1219244 -2158.1185 -2158.1185 -9.6541554e-07 -4.9533087e-07 -1.5396497e-06 -8.6126603e-07 -2158.1185 0 Loop time of 1.82827 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.04763448 -2158.11849253 -2158.11849253 Force two-norm initial, final = 16.154 6.90295e-09 Force max component initial, final = 15.8539 5.79293e-09 Final line search alpha, max atom move = 1 5.79293e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 67.72 Neigh | 0.36325 | 0.36325 | 0.36325 | 0.0 | 19.87 Comm | 0.076428 | 0.076428 | 0.076428 | 0.0 | 4.18 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.06 Other | | 0.1492 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 416 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219244 -2157.3916 -2157.3916 1051.4706 -262.59969 43.610756 3373.4007 -2157.3916 0 1219300 -2157.4355 -2157.4355 17.673304 33.38118 49.784738 -30.146005 -2157.4355 0 1219400 -2157.4375 -2157.4375 -1.7588289 -3.1433223 -0.16642748 -1.9667369 -2157.4375 0 1219500 -2157.4375 -2157.4375 2.93171 2.6907768 -1.8538077 7.9581608 -2157.4375 0 1219600 -2157.4375 -2157.4375 -0.20345519 -0.30694547 0.11320476 -0.41662487 -2157.4375 0 1219700 -2157.4375 -2157.4375 -0.010118838 0.063907138 -0.11529053 0.021026884 -2157.4375 0 1219800 -2157.4375 -2157.4375 0.34007454 -0.45883039 0.13961778 1.3394362 -2157.4375 0 1219900 -2157.4375 -2157.4375 -0.024215997 -0.14816498 -0.043659415 0.1191764 -2157.4375 0 1220000 -2157.4375 -2157.4375 0.024090897 0.74063472 -0.28897993 -0.3793821 -2157.4375 0 1220100 -2157.4375 -2157.4375 -0.041704974 -0.056926739 -0.046392495 -0.021795689 -2157.4375 0 1220149 -2157.4375 -2157.4375 0.056540457 0.054303847 0.078304282 0.037013243 -2157.4375 0 Loop time of 1.49638 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.3915747 -2157.43750348 -2157.43750348 Force two-norm initial, final = 12.9336 0.000464199 Force max component initial, final = 12.6929 0.000294713 Final line search alpha, max atom move = 1 0.000294713 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98873 | 0.98873 | 0.98873 | 0.0 | 66.07 Neigh | 0.32252 | 0.32252 | 0.32252 | 0.0 | 21.55 Comm | 0.063539 | 0.063539 | 0.063539 | 0.0 | 4.25 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1205 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 358 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220149 -2156.8962 -2156.8962 757.53735 -261.2331 18.089804 2515.7554 -2156.8962 0 1220200 -2156.9211 -2156.9211 -33.766413 -63.271968 -2.4035154 -35.623756 -2156.9211 0 1220300 -2156.9226 -2156.9226 17.540605 16.766934 12.657369 23.197511 -2156.9226 0 1220400 -2156.9226 -2156.9226 -0.30222269 -5.5574396 2.7451015 1.9056701 -2156.9226 0 1220500 -2156.9226 -2156.9226 -1.1388683 -1.1769254 -1.1531338 -1.0865458 -2156.9226 0 1220600 -2156.9226 -2156.9226 -0.077546176 0.15348861 -0.23912161 -0.14700553 -2156.9226 0 1220700 -2156.9226 -2156.9226 0.0018686446 0.0073519532 0.0034348006 -0.00518082 -2156.9226 0 1220767 -2156.9226 -2156.9226 -0.0026958468 -0.0040035556 -0.0013755894 -0.0027083953 -2156.9226 0 Loop time of 1.04737 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.89623192 -2156.9225876 -2156.9225876 Force two-norm initial, final = 9.6709 2.21972e-05 Force max component initial, final = 9.46885 1.50725e-05 Final line search alpha, max atom move = 1 1.50725e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66415 | 0.66415 | 0.66415 | 0.0 | 63.41 Neigh | 0.25658 | 0.25658 | 0.25658 | 0.0 | 24.50 Comm | 0.045433 | 0.045433 | 0.045433 | 0.0 | 4.34 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.08045 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 288 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220767 -2156.554 -2156.554 528.28317 -167.13676 2.0499091 1749.9364 -2156.554 0 1220800 -2156.5658 -2156.5658 -14.484979 -5.945456 -12.665277 -24.844205 -2156.5658 0 1220900 -2156.5667 -2156.5667 -68.704348 -101.62667 -107.65057 3.1641985 -2156.5667 0 1221000 -2156.5668 -2156.5668 -0.70170302 -0.55850277 -2.3712461 0.82463981 -2156.5668 0 1221100 -2156.5668 -2156.5668 -1.2569885 -6.1777534 0.14855086 2.258237 -2156.5668 0 1221200 -2156.5668 -2156.5668 0.027222949 -0.015202305 -0.0095176474 0.1063888 -2156.5668 0 1221300 -2156.5668 -2156.5668 -0.43810126 -0.45057934 -0.65819374 -0.20553068 -2156.5668 0 1221400 -2156.5668 -2156.5668 -0.17049916 -0.27129154 -0.15859821 -0.08160772 -2156.5668 0 1221500 -2156.5668 -2156.5668 0.44098523 0.21145831 0.39389892 0.71759847 -2156.5668 0 1221600 -2156.5668 -2156.5668 0.025415739 0.017537922 0.046137547 0.012571747 -2156.5668 0 1221633 -2156.5668 -2156.5668 0.042886359 0.025604604 0.067686718 0.035367756 -2156.5668 0 Loop time of 1.38803 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.5540223 -2156.56678465 -2156.56678465 Force two-norm initial, final = 6.72019 0.000311706 Force max component initial, final = 6.58797 0.000254858 Final line search alpha, max atom move = 1 0.000254858 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94302 | 0.94302 | 0.94302 | 0.0 | 67.94 Neigh | 0.26993 | 0.26993 | 0.26993 | 0.0 | 19.45 Comm | 0.058459 | 0.058459 | 0.058459 | 0.0 | 4.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1156 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 310 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221633 -2156.3597 -2156.3597 296.65305 -95.516589 12.107605 973.36813 -2156.3597 0 1221700 -2156.3636 -2156.3636 -4.6085928 7.661348 -35.910182 14.423055 -2156.3636 0 1221800 -2156.3638 -2156.3638 -2.120112 -1.6804494 0.2473456 -4.9272321 -2156.3638 0 1221900 -2156.3638 -2156.3638 -1.560703 -0.25338409 -1.3257783 -3.1029467 -2156.3638 0 1222000 -2156.3638 -2156.3638 -1.5608705 -1.0633571 -0.88334929 -2.735905 -2156.3638 0 1222100 -2156.3638 -2156.3638 0.35901597 0.26955057 0.36182874 0.4456686 -2156.3638 0 1222200 -2156.3638 -2156.3638 0.32812958 0.21439488 0.30307025 0.46692359 -2156.3638 0 1222300 -2156.3638 -2156.3638 -0.082063316 -0.13261669 0.13139049 -0.24496374 -2156.3638 0 1222374 -2156.3638 -2156.3638 -0.049025307 -0.051955768 -0.010478434 -0.084641718 -2156.3638 0 Loop time of 1.2443 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.35970561 -2156.36381414 -2156.36381414 Force two-norm initial, final = 3.74113 0.000469074 Force max component initial, final = 3.66503 0.000318703 Final line search alpha, max atom move = 1 0.000318703 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83349 | 0.83349 | 0.83349 | 0.0 | 66.98 Neigh | 0.25285 | 0.25285 | 0.25285 | 0.0 | 20.32 Comm | 0.052659 | 0.052659 | 0.052659 | 0.0 | 4.23 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1044 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 274 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222374 -2156.3117 -2156.3117 101.13611 21.74879 20.216396 261.44313 -2156.3117 0 1222400 -2156.3119 -2156.3119 -3.8850625 19.223956 -19.148161 -11.730982 -2156.3119 0 1222500 -2156.312 -2156.312 1.7248353 -0.61318391 4.6678191 1.1198708 -2156.312 0 1222600 -2156.312 -2156.312 0.060113424 0.34802092 0.28198268 -0.44966332 -2156.312 0 1222700 -2156.312 -2156.312 0.039556105 0.11628065 -0.021550897 0.023938566 -2156.312 0 1222800 -2156.312 -2156.312 -0.10799382 -0.070060929 -0.13169952 -0.12222101 -2156.312 0 1222900 -2156.312 -2156.312 -0.1219872 -0.12122238 -0.077055896 -0.16768333 -2156.312 0 1222956 -2156.312 -2156.312 -0.094167542 -0.14296671 -0.054561701 -0.084974218 -2156.312 0 Loop time of 0.898363 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.31166322 -2156.31195461 -2156.31195461 Force two-norm initial, final = 1.00558 0.000727082 Force max component initial, final = 0.984506 0.000538378 Final line search alpha, max atom move = 1 0.000538378 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65525 | 0.65525 | 0.65525 | 0.0 | 72.94 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 13.89 Comm | 0.036195 | 0.036195 | 0.036195 | 0.0 | 4.03 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.07 Other | | 0.08136 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222956 -2156.4093 -2156.4093 -138.97392 43.908895 -14.740247 -446.09041 -2156.4093 0 1223000 -2156.4102 -2156.4102 1.2952263 6.6509662 -1.5529971 -1.2122903 -2156.4102 0 1223100 -2156.4102 -2156.4102 -15.494018 -19.210239 -6.2545241 -21.017291 -2156.4102 0 1223200 -2156.4102 -2156.4102 0.51151726 -0.37540875 1.3627653 0.54719519 -2156.4102 0 1223300 -2156.4102 -2156.4102 0.50926305 1.3667487 -0.21636484 0.37740532 -2156.4102 0 1223366 -2156.4102 -2156.4102 -0.23458497 -0.56007105 0.064736532 -0.2084204 -2156.4102 0 Loop time of 0.699513 on 1 procs for 410 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.40931924 -2156.41024007 -2156.41024007 Force two-norm initial, final = 1.7165 0.00227961 Force max component initial, final = 1.67988 0.002109 Final line search alpha, max atom move = 1 0.002109 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45131 | 0.45131 | 0.45131 | 0.0 | 64.52 Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 23.13 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 4.28 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.06 Other | | 0.05593 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 178 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223366 -2156.6526 -2156.6526 -359.90083 103.14912 -17.100951 -1165.7507 -2156.6526 0 1223400 -2156.6581 -2156.6581 9.2377799 24.163655 -10.712618 14.262302 -2156.6581 0 1223500 -2156.6586 -2156.6586 12.874845 13.886988 -53.997325 78.734871 -2156.6586 0 1223600 -2156.6586 -2156.6586 -0.66071419 -0.94223791 1.1228166 -2.1627213 -2156.6586 0 1223700 -2156.6586 -2156.6586 0.68686688 -0.59652102 1.3107062 1.3464154 -2156.6586 0 1223800 -2156.6586 -2156.6586 0.075070583 0.090116608 0.095091254 0.040003888 -2156.6586 0 1223900 -2156.6586 -2156.6586 0.066577532 -0.015256347 0.14314481 0.071844135 -2156.6586 0 1224000 -2156.6586 -2156.6586 -0.096586108 -0.12735935 -0.11695595 -0.045443023 -2156.6586 0 1224078 -2156.6586 -2156.6586 0.012632417 -0.0054527754 0.0095538289 0.033796198 -2156.6586 0 Loop time of 1.17346 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.65255577 -2156.65861368 -2156.65861368 Force two-norm initial, final = 4.47433 0.000233472 Force max component initial, final = 4.38976 0.000127263 Final line search alpha, max atom move = 1 0.000127263 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78071 | 0.78071 | 0.78071 | 0.0 | 66.53 Neigh | 0.24624 | 0.24624 | 0.24624 | 0.0 | 20.98 Comm | 0.049421 | 0.049421 | 0.049421 | 0.0 | 4.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.09623 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 266 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224078 -2157.0454 -2157.0454 -573.63939 146.24881 -14.592553 -1852.5744 -2157.0454 0 1224100 -2157.0586 -2157.0586 -115.39775 -362.37737 -65.207387 81.391497 -2157.0586 0 1224200 -2157.0608 -2157.0608 3.6068604 21.749103 5.8563046 -16.784826 -2157.0608 0 1224300 -2157.061 -2157.061 1.127006 0.82705375 0.68453162 1.8694327 -2157.061 0 1224400 -2157.061 -2157.061 -2.4265485 -1.5342334 -3.6547714 -2.0906408 -2157.061 0 1224500 -2157.061 -2157.061 0.1010083 -0.29504079 0.3430904 0.25497528 -2157.061 0 1224600 -2157.061 -2157.061 -0.49409935 -0.53945114 -0.91268442 -0.030162487 -2157.061 0 1224700 -2157.061 -2157.061 -0.063845916 -0.108011 -0.082514972 -0.0010117802 -2157.061 0 1224800 -2157.061 -2157.061 -0.017250835 0.0066832745 -0.034961169 -0.02347461 -2157.061 0 1224900 -2157.061 -2157.061 -0.024916094 -0.0096791669 -0.15586598 0.090796863 -2157.061 0 1225000 -2157.061 -2157.061 0.067218378 0.075161488 0.12026178 0.0062318622 -2157.061 0 1225100 -2157.061 -2157.061 0.0028074761 -0.022857731 0.0085383354 0.022741824 -2157.061 0 1225167 -2157.061 -2157.061 -0.0025970318 0.042887296 0.016976142 -0.067654534 -2157.061 0 Loop time of 1.67878 on 1 procs for 1089 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.04543925 -2157.06104871 -2157.06104871 Force two-norm initial, final = 7.10436 0.000310805 Force max component initial, final = 6.97525 0.000254729 Final line search alpha, max atom move = 1 0.000254729 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 70.04 Neigh | 0.2914 | 0.2914 | 0.2914 | 0.0 | 17.36 Comm | 0.068666 | 0.068666 | 0.068666 | 0.0 | 4.09 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.06 Other | | 0.1415 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 324 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225167 -2157.5942 -2157.5942 -787.31753 206.22572 -38.961589 -2529.2167 -2157.5942 0 1225200 -2157.6214 -2157.6214 -128.16698 216.47624 -215.2258 -385.75137 -2157.6214 0 1225300 -2157.6237 -2157.6237 63.032483 -106.032 168.1615 126.96795 -2157.6237 0 1225400 -2157.6239 -2157.6239 2.4108502 14.620671 -7.5220433 0.13392322 -2157.6239 0 1225500 -2157.6239 -2157.6239 0.18507566 -2.8796639 2.7508999 0.683991 -2157.6239 0 1225600 -2157.6239 -2157.6239 0.02437961 0.02627042 -0.14229939 0.1891678 -2157.6239 0 1225700 -2157.6239 -2157.6239 -0.014122184 -0.048367153 0.043875965 -0.037875365 -2157.6239 0 1225800 -2157.6239 -2157.6239 0.018764677 0.0095648628 0.021603757 0.025125411 -2157.6239 0 1225900 -2157.6239 -2157.6239 0.00023557964 0.0016594357 -0.0022674465 0.0013147497 -2157.6239 0 1226000 -2157.6239 -2157.6239 1.334993e-07 -1.5355491e-07 -2.7229303e-07 8.2634585e-07 -2157.6239 0 1226100 -2157.6239 -2157.6239 -2.631951e-07 -5.9447761e-07 2.1052927e-06 -2.3004004e-06 -2157.6239 0 1226174 -2157.6239 -2157.6239 -1.2488417e-07 -2.4170629e-07 -2.0238799e-08 -1.1270741e-07 -2157.6239 0 Loop time of 1.58027 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 = -2157.59422758 -2157.62393034 -2157.62393034 Force two-norm initial, final = 9.70146 1.28574e-09 Force max component initial, final = 9.52114 9.0964e-10 Final line search alpha, max atom move = 1 9.0964e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 70.07 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 17.23 Comm | 0.064012 | 0.064012 | 0.064012 | 0.0 | 4.05 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.1354 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 298 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226174 -2158.3066 -2158.3066 -987.57813 246.74494 -34.848684 -3174.6306 -2158.3066 0 1226200 -2158.3498 -2158.3498 22.685392 -7.2516534 31.119899 44.187932 -2158.3498 0 1226300 -2158.3539 -2158.3539 213.99734 219.36086 131.051 291.58015 -2158.3539 0 1226400 -2158.3548 -2158.3548 -14.240461 14.912391 26.568509 -84.202283 -2158.3548 0 1226500 -2158.3548 -2158.3548 0.25802331 0.36453365 0.44846186 -0.038925587 -2158.3548 0 1226600 -2158.3548 -2158.3548 0.15972241 0.18505866 0.072588993 0.22151959 -2158.3548 0 1226700 -2158.3548 -2158.3548 0.56158466 1.0910674 0.17222654 0.42146004 -2158.3548 0 1226800 -2158.3548 -2158.3548 -0.026059461 0.2601621 -0.27660085 -0.061739634 -2158.3548 0 1226823 -2158.3548 -2158.3548 -0.024857739 -0.14363895 -0.18001475 0.24908048 -2158.3548 0 Loop time of 1.20561 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 = -2158.30663707 -2158.35483333 -2158.35483333 Force two-norm initial, final = 12.1742 0.00133438 Force max component initial, final = 11.9477 0.00093741 Final line search alpha, max atom move = 1 0.00093741 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71742 | 0.71742 | 0.71742 | 0.0 | 59.51 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 28.58 Comm | 0.053115 | 0.053115 | 0.053115 | 0.0 | 4.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.08973 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 376 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226823 -2159.1904 -2159.1904 -1220.5213 237.60656 -52.11887 -3847.0516 -2159.1904 0 1226900 -2159.2602 -2159.2602 -21.416465 4.2670621 -18.606043 -49.910415 -2159.2602 0 1227000 -2159.262 -2159.262 25.040768 -87.686596 100.49193 62.316972 -2159.262 0 1227100 -2159.2622 -2159.2622 5.1129965 9.1571844 8.8229605 -2.6411554 -2159.2622 0 1227200 -2159.2622 -2159.2622 -2.732137 -9.0630632 2.4687504 -1.6020982 -2159.2622 0 1227300 -2159.2622 -2159.2622 0.56589107 0.96223132 -0.66061276 1.3960546 -2159.2622 0 1227400 -2159.2622 -2159.2622 -0.46805263 -1.3635561 -0.87495251 0.83435075 -2159.2622 0 1227500 -2159.2622 -2159.2622 0.00029808589 0.0025577961 -0.0019006261 0.00023708769 -2159.2622 0 1227600 -2159.2622 -2159.2622 0.00033676308 0.00038911935 0.00054879544 7.2374439e-05 -2159.2622 0 1227681 -2159.2622 -2159.2622 -1.4903512e-06 -2.2154828e-06 -7.7126159e-07 -1.4843092e-06 -2159.2622 0 Loop time of 1.45722 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.19038939 -2159.26216939 -2159.26216939 Force two-norm initial, final = 14.7336 1.29581e-08 Force max component initial, final = 14.4737 8.3316e-09 Final line search alpha, max atom move = 1 8.3316e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93456 | 0.93456 | 0.93456 | 0.0 | 64.13 Neigh | 0.34334 | 0.34334 | 0.34334 | 0.0 | 23.56 Comm | 0.062528 | 0.062528 | 0.062528 | 0.0 | 4.29 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1158 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 378 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227681 -2160.2533 -2160.2533 -1428.4416 231.95925 -43.402963 -4473.8811 -2160.2533 0 1227700 -2160.3378 -2160.3378 29.300647 -26.9598 119.36332 -4.5015757 -2160.3378 0 1227800 -2160.3517 -2160.3517 68.946007 108.02098 -113.37797 212.19502 -2160.3517 0 1227900 -2160.3527 -2160.3527 12.566586 23.868193 4.024573 9.8069921 -2160.3527 0 1228000 -2160.3528 -2160.3528 -1.7791457 0.61243921 -1.9713158 -3.9785606 -2160.3528 0 1228100 -2160.3528 -2160.3528 1.2670305 6.1641502 -1.8074625 -0.55559624 -2160.3528 0 1228200 -2160.3528 -2160.3528 -0.029365205 0.085266815 -0.064376304 -0.10898613 -2160.3528 0 1228226 -2160.3528 -2160.3528 0.013396334 0.020591915 0.010982707 0.0086143816 -2160.3528 0 Loop time of 1.08746 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.25333656 -2160.35279766 -2160.35279766 Force two-norm initial, final = 17.1227 0.000141771 Force max component initial, final = 16.8253 7.74016e-05 Final line search alpha, max atom move = 1 7.74016e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 54.02 Neigh | 0.37606 | 0.37606 | 0.37606 | 0.0 | 34.58 Comm | 0.050344 | 0.050344 | 0.050344 | 0.0 | 4.63 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.073 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 416 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228226 -2161.4998 -2161.4998 -1643.5777 174.84436 -41.330294 -5064.2473 -2161.4998 0 1228300 -2161.6255 -2161.6255 -34.25452 -73.23853 -45.924351 16.39932 -2161.6255 0 1228400 -2161.6299 -2161.6299 3.0757846 11.422323 1.0542186 -3.2491877 -2161.6299 0 1228500 -2161.6301 -2161.6301 -5.1600068 -8.8449744 -9.7223852 3.0873392 -2161.6301 0 1228600 -2161.6301 -2161.6301 -1.4167083 -1.4446357 -4.7543999 1.9489106 -2161.6301 0 1228700 -2161.6302 -2161.6302 -0.58304605 -0.030204286 -0.62915476 -1.0897791 -2161.6302 0 1228800 -2161.6302 -2161.6302 0.2482593 0.27830912 0.31732746 0.14914131 -2161.6302 0 1228900 -2161.6302 -2161.6302 0.005794661 0.0074665823 0.0061445202 0.0037728804 -2161.6302 0 1229000 -2161.6302 -2161.6302 -1.2632452e-06 1.2383565e-06 2.8797008e-05 -3.38251e-05 -2161.6302 0 1229100 -2161.6302 -2161.6302 -4.6660013e-06 -1.0621405e-05 -1.2944702e-05 9.568103e-06 -2161.6302 0 1229200 -2161.6302 -2161.6302 5.1404948e-07 4.3308376e-07 5.3800369e-07 5.7106101e-07 -2161.6302 0 1229300 -2161.6302 -2161.6302 2.8433643e-11 9.3194775e-09 5.6010312e-09 -1.4835208e-08 -2161.6302 0 1229380 -2161.6302 -2161.6302 -1.0651177e-08 -6.2318003e-08 4.3325309e-10 2.9931218e-08 -2161.6302 0 Loop time of 1.91627 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.49978999 -2161.63015238 -2161.63015238 Force two-norm initial, final = 19.3657 2.68633e-10 Force max component initial, final = 19.0367 2.34117e-10 Final line search alpha, max atom move = 1 2.34117e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 66.57 Neigh | 0.39959 | 0.39959 | 0.39959 | 0.0 | 20.85 Comm | 0.080721 | 0.080721 | 0.080721 | 0.0 | 4.21 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.06 Other | | 0.1589 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 425 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229380 -2162.9274 -2162.9274 -1809.4844 124.1174 6.076541 -5558.6471 -2162.9274 0 1229400 -2163.0639 -2163.0639 -32.899697 -104.86897 -44.821355 50.991233 -2163.0639 0 1229500 -2163.0873 -2163.0873 -35.095169 -39.622479 -28.226302 -37.436726 -2163.0873 0 1229600 -2163.0882 -2163.0882 8.2644833 -3.9556253 52.264799 -23.515724 -2163.0882 0 1229700 -2163.0883 -2163.0883 0.30631126 0.59117728 -3.4046671 3.7324236 -2163.0883 0 1229800 -2163.0883 -2163.0883 -2.3064449 2.4232926 -4.1161911 -5.2264361 -2163.0883 0 1229900 -2163.0883 -2163.0883 -0.32730775 -0.55392778 -0.51643072 0.088435248 -2163.0883 0 1230000 -2163.0883 -2163.0883 0.11238133 0.19930553 0.053516267 0.084322201 -2163.0883 0 1230095 -2163.0883 -2163.0883 -0.031525821 -0.016553834 -0.022135977 -0.055887652 -2163.0883 0 Loop time of 1.32394 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.92739522 -2163.0882734 -2163.0882734 Force two-norm initial, final = 21.2477 0.000238034 Force max component initial, final = 20.8843 0.000209981 Final line search alpha, max atom move = 1 0.000209981 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77264 | 0.77264 | 0.77264 | 0.0 | 58.36 Neigh | 0.39472 | 0.39472 | 0.39472 | 0.0 | 29.81 Comm | 0.06 | 0.06 | 0.06 | 0.0 | 4.53 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.09573 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 438 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230095 -2164.5097 -2164.5097 -1985.8134 -30.461265 18.305064 -5945.2841 -2164.5097 0 1230100 -2164.6313 -2164.6313 -1111.7535 43.194505 41.395576 -3419.8506 -2164.6313 0 1230200 -2164.6942 -2164.6942 -86.428794 -28.623675 -253.14643 22.483727 -2164.6942 0 1230300 -2164.6977 -2164.6977 2.8117117 83.242359 18.539056 -93.34628 -2164.6977 0 1230400 -2164.6977 -2164.6977 -7.3870141 1.9661632 -28.244308 4.1171024 -2164.6977 0 1230500 -2164.6978 -2164.6978 0.079045089 -0.36695155 0.72012769 -0.11604088 -2164.6978 0 1230600 -2164.6978 -2164.6978 -0.24164782 -0.14207926 -0.28031621 -0.30254798 -2164.6978 0 1230700 -2164.6978 -2164.6978 -0.11681884 -0.41688177 0.25575911 -0.18933387 -2164.6978 0 1230800 -2164.6978 -2164.6978 -0.14303703 -0.28824199 0.1488799 -0.28974901 -2164.6978 0 1230900 -2164.6978 -2164.6978 -0.23841523 0.47857364 -0.89292323 -0.30089611 -2164.6978 0 1231000 -2164.6978 -2164.6978 -0.014569489 0.067824826 -0.18823944 0.076706151 -2164.6978 0 1231100 -2164.6978 -2164.6978 0.28403472 0.10648576 0.21613188 0.52948651 -2164.6978 0 1231200 -2164.6978 -2164.6978 0.17858497 0.19760942 0.076264026 0.26188147 -2164.6978 0 1231300 -2164.6978 -2164.6978 -0.13879265 -0.061751697 -0.12281355 -0.2318127 -2164.6978 0 1231400 -2164.6978 -2164.6978 -0.13389086 -0.11284913 -0.17479596 -0.1140275 -2164.6978 0 1231449 -2164.6978 -2164.6978 0.071460926 0.10302655 0.12204063 -0.010684402 -2164.6978 0 Loop time of 2.20768 on 1 procs for 1354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.50972844 -2164.69775697 -2164.69775697 Force two-norm initial, final = 22.7163 0.000976126 Force max component initial, final = 22.3244 0.000458012 Final line search alpha, max atom move = 1 0.000458012 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 67.57 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 19.84 Comm | 0.092463 | 0.092463 | 0.092463 | 0.0 | 4.19 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.02 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.06 Other | | 0.1838 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 480 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231449 -2166.1939 -2166.1939 -2047.9282 -215.01842 120.07573 -6048.8418 -2166.1939 0 1231500 -2166.3831 -2166.3831 -233.97444 387.17568 -586.44718 -502.65182 -2166.3831 0 1231600 -2166.3919 -2166.3919 34.473755 45.616251 9.1232206 48.681794 -2166.3919 0 1231700 -2166.3928 -2166.3928 -13.289061 14.801052 -24.856471 -29.811764 -2166.3928 0 1231800 -2166.3928 -2166.3928 3.6720208 1.9338238 4.6119044 4.470334 -2166.3928 0 1231900 -2166.3928 -2166.3928 8.047707 10.560926 1.2131151 12.369079 -2166.3928 0 1232000 -2166.3928 -2166.3928 -0.083419964 -0.033080981 0.06636563 -0.28354454 -2166.3928 0 1232100 -2166.3928 -2166.3928 0.088815641 -0.38090464 0.0033824086 0.64396915 -2166.3928 0 1232200 -2166.3928 -2166.3928 0.080075683 0.15039885 0.20585393 -0.11602573 -2166.3928 0 1232300 -2166.3928 -2166.3928 -0.0056481529 0.030553791 -0.04386803 -0.0036302198 -2166.3928 0 1232400 -2166.3928 -2166.3928 -0.0025716883 0.0037232124 -0.025725373 0.014287095 -2166.3928 0 1232500 -2166.3928 -2166.3928 0.0050212428 -0.0039390557 0.0027087981 0.016293986 -2166.3928 0 1232559 -2166.3928 -2166.3928 -0.012376476 -0.015307682 -0.016220908 -0.0056008387 -2166.3928 0 Loop time of 1.89821 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.1938727 -2166.39281532 -2166.39281532 Force two-norm initial, final = 23.1317 9.48684e-05 Force max component initial, final = 22.6996 6.08389e-05 Final line search alpha, max atom move = 1 6.08389e-05 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 64.27 Neigh | 0.44666 | 0.44666 | 0.44666 | 0.0 | 23.53 Comm | 0.080415 | 0.080415 | 0.080415 | 0.0 | 4.24 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.06 Other | | 0.1498 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 483 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232559 -2167.8704 -2167.8704 -1997.8534 -460.20365 256.00289 -5789.3593 -2167.8704 0 1232600 -2168.0421 -2168.0421 224.99806 399.53036 59.00655 216.45728 -2168.0421 0 1232700 -2168.0552 -2168.0552 -0.35763855 -4.0509193 -21.204539 24.182543 -2168.0552 0 1232800 -2168.0559 -2168.0559 -2.8357333 -1.9620165 -1.4479777 -5.0972056 -2168.0559 0 1232900 -2168.056 -2168.056 -1.0679379 3.6057299 1.2174617 -8.0270053 -2168.056 0 1233000 -2168.056 -2168.056 -0.19290383 -0.047433425 -0.14303818 -0.38823988 -2168.056 0 1233100 -2168.056 -2168.056 0.69431448 -0.83012346 0.78701209 2.1260548 -2168.056 0 1233200 -2168.056 -2168.056 -0.15135438 -0.16283022 -0.21746427 -0.073768645 -2168.056 0 1233300 -2168.056 -2168.056 -0.029872239 -0.095622132 0.027660368 -0.021654954 -2168.056 0 1233400 -2168.056 -2168.056 -0.031719865 -0.043386323 -0.01609347 -0.035679801 -2168.056 0 1233500 -2168.056 -2168.056 -0.028374195 -0.047406873 -0.011089758 -0.026625953 -2168.056 0 1233600 -2168.056 -2168.056 -0.035977292 -0.021040792 -0.049142291 -0.037748794 -2168.056 0 1233700 -2168.056 -2168.056 0.0032481939 0.0108022 0.0047098283 -0.0057674462 -2168.056 0 1233773 -2168.056 -2168.056 -0.00022341781 -0.0005468072 -0.00024464627 0.00012120005 -2168.056 0 Loop time of 1.99565 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.87038871 -2168.05598355 -2168.05598355 Force two-norm initial, final = 22.2103 2.29287e-06 Force max component initial, final = 21.7129 2.04944e-06 Final line search alpha, max atom move = 1 2.04944e-06 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 66.03 Neigh | 0.43249 | 0.43249 | 0.43249 | 0.0 | 21.67 Comm | 0.084012 | 0.084012 | 0.084012 | 0.0 | 4.21 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06 Other | | 0.16 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 482 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233773 -2169.3717 -2169.3717 -1770.004 -758.04465 473.69138 -5025.6587 -2169.3717 0 1233800 -2169.4944 -2169.4944 -582.10414 -544.20314 -278.73962 -923.36967 -2169.4944 0 1233900 -2169.509 -2169.509 17.75457 68.393688 18.210826 -33.340804 -2169.509 0 1234000 -2169.5105 -2169.5105 56.764299 8.2618528 73.777626 88.253417 -2169.5105 0 1234100 -2169.5107 -2169.5107 -4.4939606 -0.99015122 -1.360586 -11.131145 -2169.5107 0 1234200 -2169.5107 -2169.5107 1.0996751 -0.76020358 2.2480732 1.8111558 -2169.5107 0 1234300 -2169.5107 -2169.5107 1.1675758 0.40931263 0.95593753 2.1374773 -2169.5107 0 1234400 -2169.5107 -2169.5107 1.1136404 0.57445761 2.6028451 0.1636183 -2169.5107 0 1234475 -2169.5107 -2169.5107 0.011173131 0.013562664 0.0067683801 0.013188349 -2169.5107 0 Loop time of 1.37275 on 1 procs for 702 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 = -2169.37168523 -2169.51067916 -2169.51067916 Force two-norm initial, final = 19.4916 0.000114078 Force max component initial, final = 18.8382 5.08123e-05 Final line search alpha, max atom move = 1 5.08123e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7658 | 0.7658 | 0.7658 | 0.0 | 55.79 Neigh | 0.44905 | 0.44905 | 0.44905 | 0.0 | 32.71 Comm | 0.061908 | 0.061908 | 0.061908 | 0.0 | 4.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.09513 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 490 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234475 -2170.4798 -2170.4798 -1266.7879 -1015.0809 770.71534 -3555.9982 -2170.4798 0 1234500 -2170.5426 -2170.5426 -370.60325 69.285198 -954.37275 -226.7222 -2170.5426 0 1234600 -2170.5493 -2170.5493 -9.5436312 -78.715475 3.4253166 46.659265 -2170.5493 0 1234700 -2170.5501 -2170.5501 -1.7567728 1.2254006 -5.0274282 -1.4682909 -2170.5501 0 1234800 -2170.5501 -2170.5501 -0.78391279 -0.331001 -0.70384766 -1.3168897 -2170.5501 0 1234900 -2170.5501 -2170.5501 0.020100997 0.069309784 0.13557827 -0.14458506 -2170.5501 0 1235000 -2170.5501 -2170.5501 -0.012646926 -0.020072695 -0.00554449 -0.012323595 -2170.5501 0 1235100 -2170.5501 -2170.5501 -0.00020802294 -0.00064649066 1.3562491e-05 8.8593412e-06 -2170.5501 0 1235200 -2170.5501 -2170.5501 -7.6151076e-06 -7.5972554e-06 -5.0868224e-06 -1.0161245e-05 -2170.5501 0 1235294 -2170.5501 -2170.5501 -7.0009029e-09 8.2979842e-09 -1.7262091e-08 -1.2038602e-08 -2170.5501 0 Loop time of 1.37116 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.4798097 -2170.55007911 -2170.55007911 Force two-norm initial, final = 14.408 8.9984e-11 Force max component initial, final = 13.3231 6.46464e-11 Final line search alpha, max atom move = 1 6.46464e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89582 | 0.89582 | 0.89582 | 0.0 | 65.33 Neigh | 0.3061 | 0.3061 | 0.3061 | 0.0 | 22.32 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 4.24 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1102 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 344 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235294 -2171.0131 -2171.0131 -676.42639 -1294.6983 1027.6796 -1762.2604 -2171.0131 0 1235300 -2171.0232 -2171.0232 491.77258 -323.12046 357.47336 1440.9649 -2171.0232 0 1235400 -2171.0285 -2171.0285 8.8085383 46.827919 26.737336 -47.13964 -2171.0285 0 1235500 -2171.029 -2171.029 15.759651 -16.867666 26.128424 38.018195 -2171.029 0 1235600 -2171.029 -2171.029 -0.62902259 0.20418746 0.26628858 -2.3575438 -2171.029 0 1235700 -2171.029 -2171.029 0.4563494 1.097283 -0.083796359 0.35556161 -2171.029 0 1235800 -2171.029 -2171.029 -0.012018528 0.0054863473 -0.019235758 -0.022306173 -2171.029 0 1235900 -2171.029 -2171.029 0.0010409988 -0.00097099245 0.0020737744 0.0020202144 -2171.029 0 1235913 -2171.029 -2171.029 -0.00066549151 -0.00083167614 0.0012229947 -0.0023877931 -2171.029 0 Loop time of 1.13371 on 1 procs for 619 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 = -2171.01310987 -2171.02899794 -2171.02899794 Force two-norm initial, final = 9.13876 1.16753e-05 Force max component initial, final = 6.60053 8.94377e-06 Final line search alpha, max atom move = 1 8.94377e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66935 | 0.66935 | 0.66935 | 0.0 | 59.04 Neigh | 0.33055 | 0.33055 | 0.33055 | 0.0 | 29.16 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 4.45 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.08261 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 362 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235913 -2170.9381 -2170.9381 116.33902 -1300.342 1281.4229 367.93609 -2170.9381 0 1236000 -2170.9398 -2170.9398 4.3696385 7.3725079 4.6606026 1.0758052 -2170.9398 0 1236100 -2170.9398 -2170.9398 0.6798855 1.3638069 1.0595931 -0.38374357 -2170.9398 0 1236200 -2170.9398 -2170.9398 0.19331066 -0.077728926 0.1494778 0.5081831 -2170.9398 0 1236300 -2170.9398 -2170.9398 0.25732293 0.25677844 0.24529931 0.26989104 -2170.9398 0 1236400 -2170.9398 -2170.9398 0.076755552 0.11697456 -0.021744598 0.13503669 -2170.9398 0 1236500 -2170.9398 -2170.9398 0.22673673 0.15470895 0.21325983 0.3122414 -2170.9398 0 1236600 -2170.9398 -2170.9398 0.025845967 0.12206304 0.019629734 -0.064154872 -2170.9398 0 1236700 -2170.9398 -2170.9398 0.041436817 0.060016174 0.0029702505 0.061324026 -2170.9398 0 1236737 -2170.9398 -2170.9398 0.054687856 -0.068292041 0.17886831 0.0534873 -2170.9398 0 Loop time of 1.25188 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.93807619 -2170.93980124 -2170.93980124 Force two-norm initial, final = 6.97982 0.000765102 Force max component initial, final = 4.86967 0.000669723 Final line search alpha, max atom move = 1 0.000669723 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91123 | 0.91123 | 0.91123 | 0.0 | 72.79 Neigh | 0.17867 | 0.17867 | 0.17867 | 0.0 | 14.27 Comm | 0.0499 | 0.0499 | 0.0499 | 0.0 | 3.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1111 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48349 ave 48349 max 48349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48349 Ave neighs/atom = 416.802 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236737 -2170.3952 -2170.3952 705.098 -1265.7715 1381.8321 1999.2334 -2170.3952 0 1236800 -2170.4151 -2170.4151 -0.74327713 -54.159301 38.164029 13.76544 -2170.4151 0 1236900 -2170.4157 -2170.4157 -2.800227 -3.6566657 -1.7101608 -3.0338546 -2170.4157 0 1237000 -2170.4157 -2170.4157 0.12905782 -4.4526524 5.4692572 -0.6294313 -2170.4157 0 1237100 -2170.4157 -2170.4157 4.0819307 7.1652882 1.5611098 3.5193942 -2170.4157 0 1237200 -2170.4157 -2170.4157 -0.20443228 -1.0976814 0.29450765 0.18987691 -2170.4157 0 1237300 -2170.4157 -2170.4157 -0.016756238 0.25011973 -0.19532967 -0.10505878 -2170.4157 0 1237400 -2170.4157 -2170.4157 0.043502149 -0.11969384 0.047215214 0.20298507 -2170.4157 0 1237500 -2170.4157 -2170.4157 -0.45408022 -0.46501832 -0.30244675 -0.59477559 -2170.4157 0 1237600 -2170.4157 -2170.4157 0.010898694 0.00085848561 0.0015684801 0.030269117 -2170.4157 0 1237700 -2170.4157 -2170.4157 0.023849286 0.01467091 0.055653658 0.0012232896 -2170.4157 0 1237800 -2170.4157 -2170.4157 0.00036376555 -0.015943309 0.021643413 -0.0046088071 -2170.4157 0 1237900 -2170.4157 -2170.4157 -0.00099062773 -0.0022579351 0.0001171841 -0.0008311322 -2170.4157 0 1238000 -2170.4157 -2170.4157 -1.505818e-05 -2.3208097e-05 -8.9374463e-06 -1.3028997e-05 -2170.4157 0 1238100 -2170.4157 -2170.4157 -7.623969e-07 -1.1029876e-06 -4.7219383e-07 -7.1200924e-07 -2170.4157 0 1238167 -2170.4157 -2170.4157 -7.299552e-09 8.6724515e-09 8.4531735e-09 -3.9024281e-08 -2170.4157 0 Loop time of 2.14704 on 1 procs for 1430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.39523165 -2170.41572146 -2170.41572146 Force two-norm initial, final = 10.375 3.55924e-10 Force max component initial, final = 7.48714 1.46139e-10 Final line search alpha, max atom move = 1 1.46139e-10 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 73.01 Neigh | 0.30106 | 0.30106 | 0.30106 | 0.0 | 14.02 Comm | 0.086006 | 0.086006 | 0.086006 | 0.0 | 4.01 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.06 Other | | 0.1909 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48317 ave 48317 max 48317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48317 Ave neighs/atom = 416.526 Neighbor list builds = 336 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238167 -2169.6047 -2169.6047 1077.9139 -1120.6851 1361.6159 2992.811 -2169.6047 0 1238200 -2169.6436 -2169.6436 -112.43943 -115.2838 -175.89209 -46.142392 -2169.6436 0 1238300 -2169.6473 -2169.6473 36.009721 14.198495 131.02659 -37.195924 -2169.6473 0 1238400 -2169.6475 -2169.6475 -11.396424 -15.20222 -7.4937317 -11.493319 -2169.6475 0 1238500 -2169.6475 -2169.6475 -1.7649445 0.64885513 -1.6203153 -4.3233733 -2169.6475 0 1238600 -2169.6475 -2169.6475 -0.08311768 0.03763142 -0.078696709 -0.20828775 -2169.6475 0 1238700 -2169.6475 -2169.6475 -0.36079005 -0.20442433 -0.65702503 -0.22092078 -2169.6475 0 1238800 -2169.6475 -2169.6475 -0.15691705 -0.049502161 -0.16326261 -0.2579864 -2169.6475 0 1238900 -2169.6475 -2169.6475 0.33193898 -1.8226001 0.84638383 1.9720332 -2169.6475 0 1238948 -2169.6475 -2169.6475 -0.087375835 -0.10524838 -0.13779439 -0.019084729 -2169.6475 0 Loop time of 1.36023 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.60473312 -2169.64747553 -2169.64747553 Force two-norm initial, final = 13.2063 0.000877954 Force max component initial, final = 11.2098 0.000516171 Final line search alpha, max atom move = 1 0.000516171 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85673 | 0.85673 | 0.85673 | 0.0 | 62.98 Neigh | 0.33745 | 0.33745 | 0.33745 | 0.0 | 24.81 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 4.34 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.1061 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48293 ave 48293 max 48293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48293 Ave neighs/atom = 416.319 Neighbor list builds = 364 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238948 -2168.7554 -2168.7554 1188.6895 -954.58884 1215.894 3304.7635 -2168.7554 0 1239000 -2168.8032 -2168.8032 188.31243 126.66507 -55.705571 493.97779 -2168.8032 0 1239100 -2168.8064 -2168.8064 -2.7726878 16.096853 -23.517561 -0.89735533 -2168.8064 0 1239200 -2168.8064 -2168.8064 -1.5355765 -6.9294355 -0.41767854 2.7403846 -2168.8064 0 1239300 -2168.8064 -2168.8064 -0.37871436 -0.10480713 -0.088175692 -0.94316026 -2168.8064 0 1239400 -2168.8064 -2168.8064 0.15899135 -0.13497846 0.46297772 0.14897479 -2168.8064 0 1239500 -2168.8064 -2168.8064 0.67116653 0.34975173 -0.02508396 1.6888318 -2168.8064 0 1239600 -2168.8064 -2168.8064 -0.014173323 0.016967164 -0.26561478 0.20612765 -2168.8064 0 1239700 -2168.8064 -2168.8064 -0.026163975 -0.12204022 -0.23387675 0.27742505 -2168.8064 0 1239800 -2168.8064 -2168.8064 -0.1004906 -0.20316074 -0.025497944 -0.072813121 -2168.8064 0 1239900 -2168.8064 -2168.8064 0.022334297 0.038783882 0.028609627 -0.00039061708 -2168.8064 0 1240000 -2168.8064 -2168.8064 -0.019106616 -0.01034995 -0.045708013 -0.0012618856 -2168.8064 0 1240100 -2168.8064 -2168.8064 -0.0017439918 -0.0023037825 -0.0028973376 -3.0855392e-05 -2168.8064 0 1240200 -2168.8064 -2168.8064 0.00016139002 0.00019297531 0.0001570502 0.00013414456 -2168.8064 0 1240280 -2168.8064 -2168.8064 2.8627948e-05 3.152241e-05 1.9744238e-05 3.4617195e-05 -2168.8064 0 Loop time of 1.99996 on 1 procs for 1332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.75535006 -2168.80639441 -2168.80639441 Force two-norm initial, final = 13.8938 1.90615e-07 Force max component initial, final = 12.3812 1.29685e-07 Final line search alpha, max atom move = 1 1.29685e-07 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4481 | 1.4481 | 1.4481 | 0.0 | 72.41 Neigh | 0.29549 | 0.29549 | 0.29549 | 0.0 | 14.77 Comm | 0.079887 | 0.079887 | 0.079887 | 0.0 | 3.99 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 0.07 Other | | 0.1749 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48279 ave 48279 max 48279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48279 Ave neighs/atom = 416.198 Neighbor list builds = 326 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240280 -2167.9652 -2167.9652 1138.2579 -776.48463 1019.4507 3171.8076 -2167.9652 0 1240300 -2168.0049 -2168.0049 47.268559 -3.3101625 37.845675 107.27016 -2168.0049 0 1240400 -2168.0107 -2168.0107 -114.52465 -96.653732 -118.09269 -128.82751 -2168.0107 0 1240500 -2168.0109 -2168.0109 -22.777045 -26.923959 -16.437947 -24.969229 -2168.0109 0 1240600 -2168.011 -2168.011 -0.75674853 -0.76592607 -0.16823261 -1.3360869 -2168.011 0 1240700 -2168.011 -2168.011 -0.00086792811 1.766042 -1.1222031 -0.64644268 -2168.011 0 1240800 -2168.011 -2168.011 -0.029786161 0.0030748504 0.056437121 -0.14887046 -2168.011 0 1240900 -2168.011 -2168.011 0.0035981682 -1.0534469e-05 0.020323914 -0.0095188748 -2168.011 0 1241000 -2168.011 -2168.011 0.00012367326 0.00076446589 0.0002758972 -0.0006693433 -2168.011 0 1241100 -2168.011 -2168.011 6.0336884e-07 -1.7948141e-06 2.5546153e-06 1.0503053e-06 -2168.011 0 1241157 -2168.011 -2168.011 -1.4292432e-07 -5.0882801e-08 -8.8603318e-08 -2.8928685e-07 -2168.011 0 Loop time of 1.48026 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.96515174 -2168.01095663 -2168.01095663 Force two-norm initial, final = 13.0347 1.39086e-09 Force max component initial, final = 11.8863 1.08405e-09 Final line search alpha, max atom move = 1 1.08405e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94533 | 0.94533 | 0.94533 | 0.0 | 63.86 Neigh | 0.35559 | 0.35559 | 0.35559 | 0.0 | 24.02 Comm | 0.063687 | 0.063687 | 0.063687 | 0.0 | 4.30 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1146 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 401 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241157 -2167.2985 -2167.2985 965.04251 -607.33791 811.22447 2691.241 -2167.2985 0 1241200 -2167.3297 -2167.3297 -122.3669 -314.37782 -485.81618 433.09331 -2167.3297 0 1241300 -2167.3318 -2167.3318 -13.655464 6.1663513 -37.368621 -9.7641213 -2167.3318 0 1241400 -2167.3318 -2167.3318 -0.70872452 -0.68807986 0.45863678 -1.8967305 -2167.3318 0 1241500 -2167.3318 -2167.3318 2.3045895 0.89262498 2.4581789 3.5629648 -2167.3318 0 1241600 -2167.3318 -2167.3318 0.57194253 -2.3730242 2.3232308 1.7656209 -2167.3318 0 1241700 -2167.3318 -2167.3318 0.051664168 0.17019191 -0.050700503 0.035501095 -2167.3318 0 1241800 -2167.3318 -2167.3318 -0.0070370108 -0.084641795 0.1117834 -0.04825264 -2167.3318 0 1241900 -2167.3318 -2167.3318 0.36604407 0.95907142 0.53978384 -0.40072304 -2167.3318 0 1242000 -2167.3318 -2167.3318 0.037844007 -0.017162871 0.043110192 0.0875847 -2167.3318 0 1242100 -2167.3318 -2167.3318 -0.01778277 -0.043211684 0.006280651 -0.016417276 -2167.3318 0 1242197 -2167.3318 -2167.3318 -0.010358703 -0.016600054 -0.021414336 0.0069382811 -2167.3318 0 Loop time of 1.64265 on 1 procs for 1040 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.29854161 -2167.33179105 -2167.33179105 Force two-norm initial, final = 10.9638 0.000120389 Force max component initial, final = 10.088 8.02855e-05 Final line search alpha, max atom move = 1 8.02855e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 68.96 Neigh | 0.30401 | 0.30401 | 0.30401 | 0.0 | 18.51 Comm | 0.067415 | 0.067415 | 0.067415 | 0.0 | 4.10 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1372 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 330 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242197 -2166.7905 -2166.7905 754.41012 -416.14588 606.02985 2073.3464 -2166.7905 0 1242200 -2166.7919 -2166.7919 382.04563 251.77318 184.12235 710.24137 -2166.7919 0 1242300 -2166.8101 -2166.8101 -42.827132 -119.24693 26.064569 -35.29904 -2166.8101 0 1242400 -2166.8103 -2166.8103 -0.83116679 2.8394946 0.057448386 -5.3904434 -2166.8103 0 1242500 -2166.8103 -2166.8103 23.095619 29.413737 22.863368 17.009752 -2166.8103 0 1242600 -2166.8103 -2166.8103 -0.17949291 -0.0039731625 -0.35916213 -0.17534343 -2166.8103 0 1242700 -2166.8103 -2166.8103 0.008193477 -0.027559311 0.043352185 0.0087875577 -2166.8103 0 1242800 -2166.8103 -2166.8103 0.0060338237 -0.00096310285 0.020942225 -0.0018776512 -2166.8103 0 1242878 -2166.8103 -2166.8103 0.0032366871 -0.0023102482 0.0071343792 0.0048859302 -2166.8103 0 Loop time of 1.16609 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.79050304 -2166.81030166 -2166.81030166 Force two-norm initial, final = 8.38882 5.32934e-05 Force max component initial, final = 7.7736 2.67531e-05 Final line search alpha, max atom move = 1 2.67531e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75596 | 0.75596 | 0.75596 | 0.0 | 64.83 Neigh | 0.26577 | 0.26577 | 0.26577 | 0.0 | 22.79 Comm | 0.049487 | 0.049487 | 0.049487 | 0.0 | 4.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09402 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 286 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242878 -2166.4572 -2166.4572 468.14066 -326.18551 376.59226 1354.0152 -2166.4572 0 1242900 -2166.4647 -2166.4647 -185.9098 -229.50896 -69.053986 -259.16644 -2166.4647 0 1243000 -2166.4657 -2166.4657 -62.13502 -49.001789 -132.34538 -5.0578933 -2166.4657 0 1243100 -2166.4658 -2166.4658 -0.09620742 -0.30189887 0.1204396 -0.10716299 -2166.4658 0 1243200 -2166.4658 -2166.4658 1.0399813 -0.51563073 2.0878645 1.54771 -2166.4658 0 1243300 -2166.4658 -2166.4658 0.036112365 0.096217523 -0.045819927 0.057939501 -2166.4658 0 1243400 -2166.4658 -2166.4658 8.3272816e-07 -0.011052731 0.01768528 -0.0066300516 -2166.4658 0 1243407 -2166.4658 -2166.4658 -0.0084170683 0.0232727 0.023578451 -0.072102356 -2166.4658 0 Loop time of 0.946827 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.4571845 -2166.46576675 -2166.46576675 Force two-norm initial, final = 5.50208 0.000317736 Force max component initial, final = 5.07752 0.000270377 Final line search alpha, max atom move = 1 0.000270377 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57898 | 0.57898 | 0.57898 | 0.0 | 61.15 Neigh | 0.25375 | 0.25375 | 0.25375 | 0.0 | 26.80 Comm | 0.041907 | 0.041907 | 0.041907 | 0.0 | 4.43 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.0715 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 278 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243407 -2166.307 -2166.307 231.35201 -106.90071 173.14125 627.8155 -2166.307 0 1243500 -2166.3088 -2166.3088 0.32040678 1.8321538 1.6044076 -2.475341 -2166.3088 0 1243600 -2166.3089 -2166.3089 -3.5117443 -1.0249136 -8.1097539 -1.4005654 -2166.3089 0 1243700 -2166.3089 -2166.3089 -0.32096247 0.082597995 -1.3281677 0.28268228 -2166.3089 0 1243800 -2166.3089 -2166.3089 -0.053359376 -0.11688251 0.058725477 -0.1019211 -2166.3089 0 1243900 -2166.3089 -2166.3089 -0.078603295 0.040758331 -0.1511407 -0.12542752 -2166.3089 0 1244000 -2166.3089 -2166.3089 0.00081566712 -0.032972662 -0.05434773 0.089767394 -2166.3089 0 Loop time of 0.952465 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.30703432 -2166.30888499 -2166.30888499 Force two-norm initial, final = 2.5174 0.000457363 Force max component initial, final = 2.35456 0.000336663 Final line search alpha, max atom move = 1 0.000336663 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64345 | 0.64345 | 0.64345 | 0.0 | 67.56 Neigh | 0.1896 | 0.1896 | 0.1896 | 0.0 | 19.91 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 4.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.07862 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 208 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244000 -2166.3411 -2166.3411 -18.527422 32.613306 4.4782834 -92.673854 -2166.3411 0 1244100 -2166.3411 -2166.3411 -0.64745259 1.3513351 0.29015925 -3.5838522 -2166.3411 0 1244200 -2166.3411 -2166.3411 -0.017627831 -0.42563167 0.068868687 0.30387949 -2166.3411 0 1244300 -2166.3411 -2166.3411 -0.33273042 -0.0341259 -1.0787602 0.11469484 -2166.3411 0 1244400 -2166.3411 -2166.3411 0.010852517 0.019772511 -0.046027668 0.058812707 -2166.3411 0 1244500 -2166.3411 -2166.3411 0.022068447 -0.027473631 0.052467085 0.041211886 -2166.3411 0 1244600 -2166.3411 -2166.3411 0.012822146 0.0057977389 0.01491062 0.01775808 -2166.3411 0 1244700 -2166.3411 -2166.3411 -0.00012859067 6.8086209e-05 -0.00014422092 -0.00030963728 -2166.3411 0 1244716 -2166.3411 -2166.3411 8.5847979e-06 -1.6798784e-05 2.6024384e-05 1.6528794e-05 -2166.3411 0 Loop time of 1.00139 on 1 procs for 716 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 = -2166.3410898 -2166.34114373 -2166.34114373 Force two-norm initial, final = 0.377697 6.79381e-07 Force max component initial, final = 0.347584 1.34089e-07 Final line search alpha, max atom move = 1 1.34089e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79299 | 0.79299 | 0.79299 | 0.0 | 79.19 Neigh | 0.072339 | 0.072339 | 0.072339 | 0.0 | 7.22 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 3.80 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.07 Other | | 0.09719 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244716 -2166.5601 -2166.5601 -317.86589 150.39567 -240.6902 -863.30314 -2166.5601 0 1244800 -2166.5635 -2166.5635 -3.966211 -5.2136588 -5.1391243 -1.54585 -2166.5635 0 1244900 -2166.5636 -2166.5636 -0.99902848 -0.87217489 -0.65054413 -1.4743664 -2166.5636 0 1245000 -2166.5636 -2166.5636 0.32994552 0.99804095 -0.17834936 0.17014497 -2166.5636 0 1245100 -2166.5636 -2166.5636 -0.22236213 -0.034418393 -0.32517821 -0.30748977 -2166.5636 0 1245200 -2166.5636 -2166.5636 -0.036040669 -0.027867136 -0.10911516 0.028860289 -2166.5636 0 1245300 -2166.5636 -2166.5636 0.00029330071 0.0058112807 -0.040017852 0.035086473 -2166.5636 0 1245400 -2166.5636 -2166.5636 0.00039151106 0.0024691711 -0.003406929 0.0021122911 -2166.5636 0 1245500 -2166.5636 -2166.5636 1.6391084e-08 6.7408714e-07 -2.373064e-07 -3.8760749e-07 -2166.5636 0 1245502 -2166.5636 -2166.5636 4.6785547e-07 4.5491315e-07 4.1696596e-07 5.3168731e-07 -2166.5636 0 Loop time of 1.26375 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.56008927 -2166.56355618 -2166.56355618 Force two-norm initial, final = 3.46295 3.1743e-09 Force max component initial, final = 3.2379 1.99416e-09 Final line search alpha, max atom move = 1 1.99416e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84688 | 0.84688 | 0.84688 | 0.0 | 67.01 Neigh | 0.25964 | 0.25964 | 0.25964 | 0.0 | 20.55 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 4.24 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1027 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 292 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245502 -2166.9598 -2166.9598 -527.77063 349.44621 -423.27896 -1509.4791 -2166.9598 0 1245600 -2166.9708 -2166.9708 5.6786829 11.546743 15.075232 -9.5859272 -2166.9708 0 1245700 -2166.9711 -2166.9711 -42.396571 -29.206454 -68.46881 -29.51445 -2166.9711 0 1245800 -2166.9711 -2166.9711 2.096671 9.0127077 -3.3593694 0.63667488 -2166.9711 0 1245900 -2166.9711 -2166.9711 -0.48414754 -1.427796 0.056018887 -0.080665502 -2166.9711 0 1246000 -2166.9711 -2166.9711 0.041641813 -0.06947436 0.1273176 0.067082201 -2166.9711 0 1246100 -2166.9711 -2166.9711 -0.0065079536 -0.018562376 0.0017277683 -0.0026892526 -2166.9711 0 1246200 -2166.9711 -2166.9711 -0.0003296544 0.00044595633 -0.0035188206 0.0020839011 -2166.9711 0 1246300 -2166.9711 -2166.9711 -3.0287969e-05 6.8421968e-05 -9.8797015e-05 -6.0488861e-05 -2166.9711 0 1246400 -2166.9711 -2166.9711 1.2462162e-05 1.051751e-05 9.4417321e-05 -6.7548345e-05 -2166.9711 0 1246500 -2166.9711 -2166.9711 6.1824822e-07 2.1935573e-06 1.1417484e-06 -1.480561e-06 -2166.9711 0 1246600 -2166.9711 -2166.9711 9.4978794e-08 -6.5964183e-07 8.7394888e-07 7.0629338e-08 -2166.9711 0 1246676 -2166.9711 -2166.9711 3.2908284e-08 3.757081e-08 -1.2064883e-07 1.8180287e-07 -2166.9711 0 Loop time of 1.78712 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.95978249 -2166.97106271 -2166.97106271 Force two-norm initial, final = 6.1244 8.32852e-10 Force max component initial, final = 5.66099 6.81828e-10 Final line search alpha, max atom move = 1 6.81828e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 71.28 Neigh | 0.28433 | 0.28433 | 0.28433 | 0.0 | 15.91 Comm | 0.072717 | 0.072717 | 0.072717 | 0.0 | 4.07 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.07 Other | | 0.1548 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 314 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246676 -2167.528 -2167.528 -759.38492 458.75596 -614.30131 -2122.6094 -2167.528 0 1246700 -2167.5483 -2167.5483 208.5211 198.72579 340.53207 86.305439 -2167.5483 0 1246800 -2167.5503 -2167.5503 20.876879 3.2375187 41.809349 17.583769 -2167.5503 0 1246900 -2167.5507 -2167.5507 -28.548523 -25.90754 -36.671345 -23.066683 -2167.5507 0 1247000 -2167.5507 -2167.5507 -0.39656869 -0.65138801 -0.60932971 0.07101165 -2167.5507 0 1247100 -2167.5507 -2167.5507 -0.53110809 -0.99088814 -0.77653662 0.17410048 -2167.5507 0 1247200 -2167.5507 -2167.5507 0.043262434 0.12087661 -0.22227174 0.23118243 -2167.5507 0 1247300 -2167.5507 -2167.5507 0.28570974 0.32871951 0.29201832 0.23639138 -2167.5507 0 1247400 -2167.5507 -2167.5507 -0.58114004 0.32380975 -0.54459496 -1.5226349 -2167.5507 0 1247500 -2167.5507 -2167.5507 0.30301198 0.46614876 0.21563128 0.22725592 -2167.5507 0 1247600 -2167.5507 -2167.5507 -0.0014798125 -0.0031680637 0.0064130213 -0.007684395 -2167.5507 0 1247700 -2167.5507 -2167.5507 0.00029628179 -0.0047073434 -0.00033300748 0.0059291963 -2167.5507 0 1247800 -2167.5507 -2167.5507 -0.0030021634 -0.016325948 -0.0017450865 0.0090645447 -2167.5507 0 1247900 -2167.5507 -2167.5507 -3.9099411e-05 1.5721029e-05 8.7059459e-05 -0.00022007872 -2167.5507 0 1248000 -2167.5507 -2167.5507 -8.9040494e-06 -6.538361e-06 -1.0945493e-05 -9.2282946e-06 -2167.5507 0 1248012 -2167.5507 -2167.5507 -2.84012e-07 -2.8499699e-06 -1.9469129e-07 2.1926252e-06 -2167.5507 0 Loop time of 2.02011 on 1 procs for 1336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.52797965 -2167.55067995 -2167.55067995 Force two-norm initial, final = 8.60501 1.35607e-08 Force max component initial, final = 7.95934 1.06841e-08 Final line search alpha, max atom move = 1 1.06841e-08 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 71.62 Neigh | 0.31619 | 0.31619 | 0.31619 | 0.0 | 15.65 Comm | 0.08093 | 0.08093 | 0.08093 | 0.0 | 4.01 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.06 Other | | 0.1747 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 352 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248012 -2168.2416 -2168.2416 -950.62407 592.40879 -809.50287 -2634.7781 -2168.2416 0 1248100 -2168.2761 -2168.2761 -22.62774 -79.802317 -10.424337 22.343434 -2168.2761 0 1248200 -2168.277 -2168.277 -4.0101997 -9.2040787 -3.2261312 0.399611 -2168.277 0 1248300 -2168.277 -2168.277 -0.43533356 6.2734243 1.0756312 -8.6550562 -2168.277 0 1248400 -2168.277 -2168.277 -0.16230394 -6.0915594 -7.8786034 13.483251 -2168.277 0 1248500 -2168.277 -2168.277 -0.18035454 -0.25719892 0.20791238 -0.49177706 -2168.277 0 1248600 -2168.277 -2168.277 0.22232271 0.452736 0.03994557 0.17428655 -2168.277 0 1248700 -2168.277 -2168.277 -0.030460934 -0.34391058 0.11384797 0.1386798 -2168.277 0 1248800 -2168.277 -2168.277 0.024184893 -0.008045721 0.082776552 -0.0021761516 -2168.277 0 1248900 -2168.277 -2168.277 -0.012952861 0.0062953966 -0.030925763 -0.014228216 -2168.277 0 1249000 -2168.277 -2168.277 0.0022506118 -0.00087640318 0.0042356321 0.0033926065 -2168.277 0 1249100 -2168.277 -2168.277 0.0012628774 5.7825471e-05 -0.00040415634 0.0041349631 -2168.277 0 1249200 -2168.277 -2168.277 1.1262183e-06 -3.6592161e-06 -2.0857977e-06 9.1236687e-06 -2168.277 0 1249250 -2168.277 -2168.277 -3.1705071e-06 -6.3013226e-06 -5.9473185e-06 2.73712e-06 -2168.277 0 Loop time of 1.86966 on 1 procs for 1238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.24161712 -2168.27700994 -2168.27700994 Force two-norm initial, final = 10.745 3.41855e-08 Force max component initial, final = 9.87796 2.36164e-08 Final line search alpha, max atom move = 1 2.36164e-08 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 72.68 Neigh | 0.26976 | 0.26976 | 0.26976 | 0.0 | 14.43 Comm | 0.074246 | 0.074246 | 0.074246 | 0.0 | 3.97 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.06 Other | | 0.1652 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 304 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249250 -2169.0566 -2169.0566 -1071.2339 739.40155 -982.66004 -2970.4433 -2169.0566 0 1249300 -2169.0989 -2169.0989 -24.399046 -65.849107 76.563656 -83.911687 -2169.0989 0 1249400 -2169.1015 -2169.1015 21.755462 2.4786263 25.424124 37.363635 -2169.1015 0 1249500 -2169.1019 -2169.1019 -3.9508727 0.80003821 1.2377686 -13.890425 -2169.1019 0 1249600 -2169.1019 -2169.1019 -0.42454915 0.031384911 -0.70595336 -0.599079 -2169.1019 0 1249700 -2169.1019 -2169.1019 -0.34561395 0.98490022 -0.68607362 -1.3356685 -2169.1019 0 1249800 -2169.1019 -2169.1019 0.11594153 -0.7668314 1.0210644 0.093591628 -2169.1019 0 1249900 -2169.1019 -2169.1019 -0.0055475002 -0.024883709 0.0025264492 0.0057147587 -2169.1019 0 1250000 -2169.1019 -2169.1019 -0.0051092443 -0.0048113395 -0.010420345 -9.6048168e-05 -2169.1019 0 1250100 -2169.1019 -2169.1019 -3.2446376e-05 -6.4028784e-05 3.8482659e-05 -7.1793004e-05 -2169.1019 0 1250200 -2169.1019 -2169.1019 2.5938707e-05 3.6814128e-05 1.9679742e-05 2.1322251e-05 -2169.1019 0 1250243 -2169.1019 -2169.1019 -2.4796922e-06 -7.5599184e-06 8.4755773e-06 -8.3547357e-06 -2169.1019 0 Loop time of 1.71262 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.05661767 -2169.10194708 -2169.10194708 Force two-norm initial, final = 12.2454 5.30664e-08 Force max component initial, final = 11.1337 3.17617e-08 Final line search alpha, max atom move = 1 3.17617e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 64.60 Neigh | 0.39417 | 0.39417 | 0.39417 | 0.0 | 23.02 Comm | 0.07323 | 0.07323 | 0.07323 | 0.0 | 4.28 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.06 Other | | 0.1376 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 424 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250243 -2169.8937 -2169.8937 -1052.7153 919.51989 -1137.1279 -2940.538 -2169.8937 0 1250300 -2169.9389 -2169.9389 -35.418434 -5.1916615 0.58846448 -101.6521 -2169.9389 0 1250400 -2169.9403 -2169.9403 17.142477 21.921095 1.4610448 28.045291 -2169.9403 0 1250500 -2169.9404 -2169.9404 -2.0512423 -12.434199 3.3676787 2.9127931 -2169.9404 0 1250600 -2169.9405 -2169.9405 -0.46099106 -0.51081148 -0.93031847 0.058156782 -2169.9405 0 1250700 -2169.9405 -2169.9405 0.18913097 0.0096136256 0.31391872 0.24386058 -2169.9405 0 1250800 -2169.9405 -2169.9405 -0.40756168 -0.64936214 -0.20780333 -0.36551958 -2169.9405 0 1250900 -2169.9405 -2169.9405 -0.058349591 0.0054757385 -0.034904334 -0.14562018 -2169.9405 0 1250933 -2169.9405 -2169.9405 -0.038066657 -0.16506953 0.062053222 -0.011183664 -2169.9405 0 Loop time of 1.26703 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.89372494 -2169.9404631 -2169.9404631 Force two-norm initial, final = 12.5021 0.000677081 Force max component initial, final = 11.0187 0.000618272 Final line search alpha, max atom move = 1 0.000618272 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75715 | 0.75715 | 0.75715 | 0.0 | 59.76 Neigh | 0.35836 | 0.35836 | 0.35836 | 0.0 | 28.28 Comm | 0.056838 | 0.056838 | 0.056838 | 0.0 | 4.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.09384 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 398 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250933 -2170.6219 -2170.6219 -899.33746 1069.024 -1253.72 -2513.3164 -2170.6219 0 1251000 -2170.6553 -2170.6553 71.457107 -90.266351 321.91433 -17.276659 -2170.6553 0 1251100 -2170.6563 -2170.6563 2.1275746 6.0445983 -4.6220283 4.9601538 -2170.6563 0 1251200 -2170.6563 -2170.6563 -1.8348514 -6.976935 4.604877 -3.132496 -2170.6563 0 1251300 -2170.6563 -2170.6563 -5.0728901 -6.2702245 -1.5038936 -7.4445524 -2170.6563 0 1251400 -2170.6563 -2170.6563 1.3333971 2.8030249 1.6187455 -0.42157889 -2170.6563 0 1251463 -2170.6563 -2170.6563 -0.049430596 0.00056418503 -0.056076205 -0.092779768 -2170.6563 0 Loop time of 0.999604 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.62186614 -2170.65628998 -2170.65628998 Force two-norm initial, final = 11.4172 0.000566061 Force max component initial, final = 9.41532 0.00034759 Final line search alpha, max atom move = 1 0.00034759 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58132 | 0.58132 | 0.58132 | 0.0 | 58.16 Neigh | 0.30022 | 0.30022 | 0.30022 | 0.0 | 30.03 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 4.48 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.07262 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 330 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251463 -2171.0539 -2171.0539 -507.52118 1230.6352 -1283.0286 -1470.1701 -2171.0539 0 1251500 -2171.0656 -2171.0656 332.84397 243.40402 474.07867 281.04921 -2171.0656 0 1251600 -2171.0664 -2171.0664 -12.15757 32.965071 -44.724198 -24.713584 -2171.0664 0 1251700 -2171.0664 -2171.0664 2.9925681 4.6123354 -0.30265673 4.6680256 -2171.0664 0 1251800 -2171.0664 -2171.0664 -0.1401064 -0.85303089 0.58619996 -0.15348828 -2171.0664 0 1251852 -2171.0664 -2171.0664 0.30735094 0.47997312 0.30931521 0.1327645 -2171.0664 0 Loop time of 0.756219 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 = -2171.05394301 -2171.06640365 -2171.06640365 Force two-norm initial, final = 8.71261 0.00227438 Force max component initial, final = 5.50634 0.00179704 Final line search alpha, max atom move = 1 0.00179704 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42585 | 0.42585 | 0.42585 | 0.0 | 56.31 Neigh | 0.24207 | 0.24207 | 0.24207 | 0.0 | 32.01 Comm | 0.034551 | 0.034551 | 0.034551 | 0.0 | 4.57 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.05 Other | | 0.05324 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 268 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251852 -2170.9852 -2170.9852 118.05093 1309.6708 -1213.312 257.79395 -2170.9852 0 1251900 -2170.9865 -2170.9865 0.57900659 -0.29670306 0.68222594 1.3514969 -2170.9865 0 1252000 -2170.9865 -2170.9865 9.4407848 10.993948 -11.770329 29.098735 -2170.9865 0 1252065 -2170.9865 -2170.9865 0.090517489 0.11318471 0.03072306 0.1276447 -2170.9865 0 Loop time of 0.360386 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.98517065 -2170.98647091 -2170.98647091 Force two-norm initial, final = 6.75808 0.000847283 Force max component initial, final = 4.90463 0.000478022 Final line search alpha, max atom move = 1 0.000478022 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22654 | 0.22654 | 0.22654 | 0.0 | 62.86 Neigh | 0.090444 | 0.090444 | 0.090444 | 0.0 | 25.10 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 4.37 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.06 Other | | 0.02738 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252065 -2170.2893 -2170.2893 938.71512 1293.4776 -1017.0256 2539.6933 -2170.2893 0 1252100 -2170.3182 -2170.3182 33.974249 66.368139 9.4894196 26.065187 -2170.3182 0 1252200 -2170.3202 -2170.3202 -77.11245 -133.6916 -84.312484 -13.333264 -2170.3202 0 1252300 -2170.3204 -2170.3204 -0.86787477 -1.0157846 -0.95987799 -0.62796176 -2170.3204 0 1252400 -2170.3204 -2170.3204 -0.32528555 2.0263651 0.0047196501 -3.0069414 -2170.3204 0 1252500 -2170.3204 -2170.3204 0.15152471 0.22931172 -0.048267153 0.27352956 -2170.3204 0 1252600 -2170.3204 -2170.3204 0.0104119 -0.27283503 0.14731404 0.15675669 -2170.3204 0 1252700 -2170.3204 -2170.3204 -0.013379965 0.065653465 -0.084018255 -0.021775105 -2170.3204 0 1252800 -2170.3204 -2170.3204 0.0082887163 -0.21437838 0.087419061 0.15182547 -2170.3204 0 1252900 -2170.3204 -2170.3204 -0.02162609 -0.0007969363 -0.031725884 -0.03235545 -2170.3204 0 1252930 -2170.3204 -2170.3204 -0.00074666688 0.02119241 0.0016278696 -0.02506028 -2170.3204 0 Loop time of 1.31853 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.28928442 -2170.32044654 -2170.32044654 Force two-norm initial, final = 11.4921 0.000158783 Force max component initial, final = 9.51123 9.38463e-05 Final line search alpha, max atom move = 1 9.38463e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92222 | 0.92222 | 0.92222 | 0.0 | 69.94 Neigh | 0.2303 | 0.2303 | 0.2303 | 0.0 | 17.47 Comm | 0.054317 | 0.054317 | 0.054317 | 0.0 | 4.12 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.07 Other | | 0.1106 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 262 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252930 -2169.0217 -2169.0217 1704.7558 1118.2763 -754.24662 4750.2376 -2169.0217 0 1253000 -2169.1217 -2169.1217 92.21953 -88.173861 245.15029 119.68216 -2169.1217 0 1253100 -2169.1242 -2169.1242 -2.997697 -19.859811 11.294799 -0.42807899 -2169.1242 0 1253200 -2169.1244 -2169.1244 0.51842334 -0.63401811 1.8233791 0.36590904 -2169.1244 0 1253300 -2169.1244 -2169.1244 0.14226203 1.2527639 -1.6302016 0.80422377 -2169.1244 0 1253400 -2169.1244 -2169.1244 -0.58590153 -1.0511953 -0.70574137 -0.00076792484 -2169.1244 0 1253500 -2169.1244 -2169.1244 -0.068821455 -0.24447626 0.14098678 -0.10297488 -2169.1244 0 1253600 -2169.1244 -2169.1244 0.047643192 -0.19280877 0.10868673 0.22705161 -2169.1244 0 1253700 -2169.1244 -2169.1244 -0.019547848 -0.2391026 0.13266275 0.047796301 -2169.1244 0 1253800 -2169.1244 -2169.1244 -0.040101936 -0.016575175 -0.077120342 -0.026610292 -2169.1244 0 1253900 -2169.1244 -2169.1244 -0.019373996 -0.048727879 -0.00250181 -0.0068923003 -2169.1244 0 1254000 -2169.1244 -2169.1244 0.00091427594 0.031493029 -0.0016914985 -0.027058702 -2169.1244 0 1254100 -2169.1244 -2169.1244 0.020597127 0.025363747 0.030415516 0.0060121175 -2169.1244 0 1254200 -2169.1244 -2169.1244 0.020092699 0.044564476 -0.017200867 0.032914489 -2169.1244 0 1254300 -2169.1244 -2169.1244 0.0067141365 0.0081736463 0.012899071 -0.0009303077 -2169.1244 0 1254392 -2169.1244 -2169.1244 0.00060041202 0.0014152111 3.0845736e-05 0.00035517923 -2169.1244 0 Loop time of 2.20477 on 1 procs for 1462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.02166961 -2169.12439569 -2169.12439569 Force two-norm initial, final = 18.8448 1.08687e-05 Force max component initial, final = 17.7934 5.30296e-06 Final line search alpha, max atom move = 1 5.30296e-06 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 72.48 Neigh | 0.3227 | 0.3227 | 0.3227 | 0.0 | 14.64 Comm | 0.088133 | 0.088133 | 0.088133 | 0.0 | 4.00 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.02 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.07 Other | | 0.1942 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 355 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254392 -2167.3951 -2167.3951 2295.8169 859.15974 -477.39642 6505.6874 -2167.3951 0 1254400 -2167.5202 -2167.5202 -274.44872 -229.61991 -253.72179 -340.00445 -2167.5202 0 1254500 -2167.5745 -2167.5745 12.829962 -9.9407878 9.0466758 39.383998 -2167.5745 0 1254600 -2167.5765 -2167.5765 -2.6151709 -2.7008278 3.8481516 -8.9928364 -2167.5765 0 1254700 -2167.5765 -2167.5765 5.7373032 9.5216191 5.7586249 1.9316657 -2167.5765 0 1254800 -2167.5765 -2167.5765 0.67126178 0.52624123 0.66346638 0.82407774 -2167.5765 0 1254900 -2167.5765 -2167.5765 0.94192792 3.784383 4.3494401 -5.3080394 -2167.5765 0 1255000 -2167.5765 -2167.5765 0.066561261 0.033958386 -0.0042597748 0.16998517 -2167.5765 0 1255092 -2167.5765 -2167.5765 -0.0047170753 -0.01430456 -0.053038269 0.053191602 -2167.5765 0 Loop time of 1.25734 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.39514628 -2167.57652142 -2167.57652142 Force two-norm initial, final = 25.1304 0.000287746 Force max component initial, final = 24.3779 0.000199297 Final line search alpha, max atom move = 1 0.000199297 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74671 | 0.74671 | 0.74671 | 0.0 | 59.39 Neigh | 0.36334 | 0.36334 | 0.36334 | 0.0 | 28.90 Comm | 0.056249 | 0.056249 | 0.056249 | 0.0 | 4.47 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.09017 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 420 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255092 -2165.6547 -2165.6547 2551.8022 500.265 -268.24462 7423.3862 -2165.6547 0 1255100 -2165.8114 -2165.8114 -313.0649 -266.46596 -268.29984 -404.42891 -2165.8114 0 1255200 -2165.8779 -2165.8779 21.208537 189.20919 -132.77184 7.1882568 -2165.8779 0 1255300 -2165.8806 -2165.8806 -142.00924 -238.14308 -84.895584 -102.98905 -2165.8806 0 1255400 -2165.8809 -2165.8809 -1.4093913 10.044417 -5.1128972 -9.1596936 -2165.8809 0 1255500 -2165.8809 -2165.8809 -0.32239811 -1.0846628 -1.0819512 1.1994197 -2165.8809 0 1255600 -2165.8809 -2165.8809 -0.23980824 -0.29271278 -0.89283429 0.46612234 -2165.8809 0 1255700 -2165.8809 -2165.8809 -0.23326139 -2.046804 -0.15185451 1.4988743 -2165.8809 0 1255800 -2165.8809 -2165.8809 0.41470219 0.36555428 0.47736632 0.40118596 -2165.8809 0 1255900 -2165.8809 -2165.8809 -0.045592242 -0.079030817 -0.076287487 0.018541577 -2165.8809 0 1256000 -2165.8809 -2165.8809 0.033415027 0.040364325 0.079470805 -0.01959005 -2165.8809 0 1256100 -2165.8809 -2165.8809 -0.026662725 -0.088147176 -0.047946407 0.056105409 -2165.8809 0 1256145 -2165.8809 -2165.8809 0.0049776902 0.0077607303 0.0043236804 0.0028486598 -2165.8809 0 Loop time of 1.89967 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.65467413 -2165.88092158 -2165.88092158 Force two-norm initial, final = 28.4461 4.51864e-05 Force max component initial, final = 27.8305 2.91151e-05 Final line search alpha, max atom move = 1 2.91151e-05 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 61.77 Neigh | 0.49452 | 0.49452 | 0.49452 | 0.0 | 26.03 Comm | 0.083132 | 0.083132 | 0.083132 | 0.0 | 4.38 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1474 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 539 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256145 -2163.9647 -2163.9647 2563.2993 177.08231 -117.29635 7630.1119 -2163.9647 0 1256200 -2164.1868 -2164.1868 -3.7640425 -403.44684 251.78259 140.37212 -2164.1868 0 1256300 -2164.1964 -2164.1964 58.307094 103.29805 32.046525 39.576704 -2164.1964 0 1256400 -2164.1969 -2164.1969 85.846025 66.343828 149.91646 41.277787 -2164.1969 0 1256500 -2164.1971 -2164.1971 -14.630386 2.1988778 -31.881747 -14.20829 -2164.1971 0 1256600 -2164.1971 -2164.1971 0.80111931 1.0394362 0.44508024 0.91884153 -2164.1971 0 1256700 -2164.1971 -2164.1971 -1.6935906 -0.86979179 -0.7395001 -3.4714799 -2164.1971 0 1256800 -2164.1971 -2164.1971 0.060237004 0.099845883 -0.075591332 0.15645646 -2164.1971 0 1256900 -2164.1971 -2164.1971 0.019799365 0.038653132 0.012355229 0.0083897332 -2164.1971 0 1257000 -2164.1971 -2164.1971 0.00090832399 0.0021612103 0.00065342192 -8.9660272e-05 -2164.1971 0 1257100 -2164.1971 -2164.1971 -2.9604968e-06 -4.3174711e-07 -3.0049274e-06 -5.4448158e-06 -2164.1971 0 1257200 -2164.1971 -2164.1971 -2.9825343e-08 9.688128e-07 6.1547301e-07 -1.6737618e-06 -2164.1971 0 1257216 -2164.1971 -2164.1971 -3.3127996e-07 -3.507317e-07 -5.7460901e-07 -6.8499149e-08 -2164.1971 0 Loop time of 1.86868 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.9647288 -2164.19714415 -2164.19714415 Force two-norm initial, final = 29.1665 2.55865e-09 Force max component initial, final = 28.6218 2.15664e-09 Final line search alpha, max atom move = 1 2.15664e-09 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 63.13 Neigh | 0.45896 | 0.45896 | 0.45896 | 0.0 | 24.56 Comm | 0.081483 | 0.081483 | 0.081483 | 0.0 | 4.36 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.06 Other | | 0.1473 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 510 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257216 -2162.4158 -2162.4158 2422.9693 -52.818545 -30.368402 7352.0947 -2162.4158 0 1257300 -2162.6232 -2162.6232 21.995718 18.714928 25.122514 22.149711 -2162.6232 0 1257400 -2162.6268 -2162.6268 -26.425778 -16.899798 34.070167 -96.447702 -2162.6268 0 1257500 -2162.6269 -2162.6269 -46.739788 -57.868656 -34.968044 -47.382663 -2162.6269 0 1257600 -2162.627 -2162.627 -4.4001682 5.4383734 -6.1538393 -12.485039 -2162.627 0 1257700 -2162.627 -2162.627 1.3846288 1.2316639 2.4658843 0.45633828 -2162.627 0 1257800 -2162.627 -2162.627 -2.7605235 -6.7627941 0.33620998 -1.8549863 -2162.627 0 1257900 -2162.627 -2162.627 0.16025717 0.015415723 -0.1436846 0.60904039 -2162.627 0 1258000 -2162.627 -2162.627 0.017401621 0.064336539 0.049055383 -0.061187057 -2162.627 0 1258100 -2162.627 -2162.627 -0.00085539586 -0.0056563717 -0.0054314259 0.0085216101 -2162.627 0 1258200 -2162.627 -2162.627 -5.0812599e-05 -0.00012932107 2.820974e-05 -5.1326469e-05 -2162.627 0 1258300 -2162.627 -2162.627 1.2371003e-07 7.1976797e-08 9.5088635e-08 2.0406467e-07 -2162.627 0 1258376 -2162.627 -2162.627 1.2166214e-08 4.3637643e-08 1.5874829e-08 -2.301383e-08 -2162.627 0 Loop time of 1.87898 on 1 procs for 1160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.41584114 -2162.62696925 -2162.62696925 Force two-norm initial, final = 28.0902 2.00277e-10 Force max component initial, final = 27.5955 1.63905e-10 Final line search alpha, max atom move = 1 1.63905e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 67.31 Neigh | 0.37832 | 0.37832 | 0.37832 | 0.0 | 20.13 Comm | 0.078795 | 0.078795 | 0.078795 | 0.0 | 4.19 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.1558 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 422 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258376 -2161.0437 -2161.0437 2177.5032 -183.09328 10.613466 6704.9894 -2161.0437 0 1258400 -2161.1978 -2161.1978 -48.156035 -130.68745 -130.82881 117.04816 -2161.1978 0 1258500 -2161.2189 -2161.2189 -446.61694 -503.90617 -599.73873 -236.20593 -2161.2189 0 1258600 -2161.2195 -2161.2195 -17.823017 5.6158303 -19.504915 -39.579967 -2161.2195 0 1258700 -2161.2195 -2161.2195 -3.7672139 -7.204443 0.22239982 -4.3195983 -2161.2195 0 1258800 -2161.2196 -2161.2196 0.43323378 0.36675127 0.3963928 0.53655726 -2161.2196 0 1258900 -2161.2196 -2161.2196 1.1353543 -1.2192123 2.0418543 2.5834209 -2161.2196 0 1259000 -2161.2196 -2161.2196 -0.29727257 -0.13115261 -0.2105045 -0.55016061 -2161.2196 0 1259100 -2161.2196 -2161.2196 0.0022885702 -0.015777791 0.0079357105 0.01470779 -2161.2196 0 1259200 -2161.2196 -2161.2196 4.0992175e-05 -7.4574577e-06 0.00013731223 -6.8782487e-06 -2161.2196 0 1259300 -2161.2196 -2161.2196 2.3867689e-06 3.5299553e-06 1.329478e-06 2.3008733e-06 -2161.2196 0 1259365 -2161.2196 -2161.2196 -2.6739396e-07 -2.9022374e-07 -6.8483042e-07 1.7287226e-07 -2161.2196 0 Loop time of 1.66719 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.04366499 -2161.21955439 -2161.21955439 Force two-norm initial, final = 25.6303 2.92452e-09 Force max component initial, final = 25.1815 2.57324e-09 Final line search alpha, max atom move = 1 2.57324e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 65.90 Neigh | 0.35954 | 0.35954 | 0.35954 | 0.0 | 21.57 Comm | 0.070778 | 0.070778 | 0.070778 | 0.0 | 4.25 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1369 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 390 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259365 -2161.4867 -2161.4867 -383.91484 -90.960235 109.08188 -1169.8662 -2161.4867 0 1259400 -2161.4925 -2161.4925 130.84405 39.427167 276.88398 76.220996 -2161.4925 0 1259500 -2161.4929 -2161.4929 -8.2871983 -15.113529 -5.0110458 -4.7370203 -2161.4929 0 1259600 -2161.4929 -2161.4929 0.052124318 0.631925 -1.2741301 0.79857807 -2161.4929 0 1259700 -2161.4929 -2161.4929 -0.16009321 -0.2065973 -0.56204004 0.28835771 -2161.4929 0 1259800 -2161.4929 -2161.4929 -0.40619175 -0.57034308 -0.22967572 -0.41855645 -2161.4929 0 1259900 -2161.4929 -2161.4929 -0.10579622 0.059926647 0.032972474 -0.41028777 -2161.4929 0 1260000 -2161.4929 -2161.4929 -0.05119454 0.064289201 -0.014999573 -0.20287325 -2161.4929 0 1260100 -2161.4929 -2161.4929 0.01238198 0.53159959 0.32274341 -0.81719705 -2161.4929 0 1260200 -2161.4929 -2161.4929 -0.00021248804 -0.00534868 -0.0022124422 0.0069236581 -2161.4929 0 1260283 -2161.4929 -2161.4929 0.00083051141 0.0055224695 -0.008114482 0.0050835468 -2161.4929 0 Loop time of 1.39054 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.48665933 -2161.49293695 -2161.49293695 Force two-norm initial, final = 4.50196 4.39978e-05 Force max component initial, final = 4.39602 3.04883e-05 Final line search alpha, max atom move = 1 3.04883e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99097 | 0.99097 | 0.99097 | 0.0 | 71.27 Neigh | 0.22216 | 0.22216 | 0.22216 | 0.0 | 15.98 Comm | 0.056436 | 0.056436 | 0.056436 | 0.0 | 4.06 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.06 Other | | 0.1199 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 250 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260283 -2160.1334 -2160.1334 1917.2606 -237.24398 74.04448 5914.9812 -2160.1334 0 1260300 -2160.2494 -2160.2494 -120.18976 -282.73013 -190.52108 112.68194 -2160.2494 0 1260400 -2160.2693 -2160.2693 0.14413551 7.187749 2.4884171 -9.2437595 -2160.2693 0 1260500 -2160.2701 -2160.2701 -5.8207209 0.4746737 -19.986289 2.0494526 -2160.2701 0 1260600 -2160.2702 -2160.2702 -1.0489419 -1.8898617 -1.1800623 -0.076901827 -2160.2702 0 1260700 -2160.2702 -2160.2702 -0.50401594 -0.22451448 -1.9055325 0.61799913 -2160.2702 0 1260800 -2160.2702 -2160.2702 0.19050432 -0.146832 0.72570555 -0.0073606 -2160.2702 0 1260900 -2160.2702 -2160.2702 -0.012827 -0.010480171 -0.00087925039 -0.027121578 -2160.2702 0 1261000 -2160.2702 -2160.2702 -0.0015317988 -0.0075592627 -0.0069157921 0.0098796583 -2160.2702 0 1261100 -2160.2702 -2160.2702 1.2662804e-05 3.1938878e-05 -2.1241348e-06 8.1736701e-06 -2160.2702 0 1261136 -2160.2702 -2160.2702 1.1386653e-06 4.7551096e-06 -4.0187736e-06 2.6796597e-06 -2160.2702 0 Loop time of 1.41265 on 1 procs for 853 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.13344609 -2160.27018732 -2160.27018732 Force two-norm initial, final = 22.6201 2.55324e-08 Force max component initial, final = 22.2243 1.78765e-08 Final line search alpha, max atom move = 1 1.78765e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93923 | 0.93923 | 0.93923 | 0.0 | 66.49 Neigh | 0.29664 | 0.29664 | 0.29664 | 0.0 | 21.00 Comm | 0.05962 | 0.05962 | 0.05962 | 0.0 | 4.22 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1162 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 318 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261136 -2159.1302 -2159.1302 1599.3514 -328.0484 71.860082 5054.2425 -2159.1302 0 1261200 -2159.2274 -2159.2274 -30.908809 -53.978195 -56.077483 17.329251 -2159.2274 0 1261300 -2159.2311 -2159.2311 27.320284 29.915438 -4.4734865 56.518902 -2159.2311 0 1261400 -2159.2312 -2159.2312 -4.8668752 -4.0324117 7.193899 -17.762113 -2159.2312 0 1261500 -2159.2314 -2159.2314 1.3431518 4.2640916 -1.5829804 1.3483442 -2159.2314 0 1261600 -2159.2314 -2159.2314 6.2205076 2.2887661 12.804531 3.5682261 -2159.2314 0 1261700 -2159.2314 -2159.2314 -3.2610101 -3.9394289 -4.0379667 -1.8056349 -2159.2314 0 1261800 -2159.2314 -2159.2314 -0.11335276 -0.7285823 -0.06405802 0.45258206 -2159.2314 0 1261900 -2159.2314 -2159.2314 -0.032174896 -0.56233088 0.43319722 0.032608967 -2159.2314 0 1261988 -2159.2314 -2159.2314 0.024735209 0.037616436 0.0028111523 0.033778038 -2159.2314 0 Loop time of 1.59573 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.13024097 -2159.23138522 -2159.23138522 Force two-norm initial, final = 19.3579 0.000229664 Force max component initial, final = 18.9998 0.000141477 Final line search alpha, max atom move = 1 0.000141477 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94014 | 0.94014 | 0.94014 | 0.0 | 58.92 Neigh | 0.46478 | 0.46478 | 0.46478 | 0.0 | 29.13 Comm | 0.071654 | 0.071654 | 0.071654 | 0.0 | 4.49 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.1181 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 514 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261988 -2158.3031 -2158.3031 1334.9991 -296.84088 77.31582 4224.5224 -2158.3031 0 1262000 -2158.3596 -2158.3596 16.418284 -47.26413 -80.118591 176.63757 -2158.3596 0 1262100 -2158.3735 -2158.3735 41.734099 0.82539151 -48.934928 173.31183 -2158.3735 0 1262200 -2158.374 -2158.374 -27.576953 -88.170151 -10.013184 15.452478 -2158.374 0 1262300 -2158.3741 -2158.3741 -0.37518023 -0.083928361 -0.3313552 -0.71025714 -2158.3741 0 1262400 -2158.3741 -2158.3741 -4.2952766 -4.2089057 -8.5507755 -0.12614847 -2158.3741 0 1262500 -2158.3741 -2158.3741 0.66736637 0.73116922 0.4205007 0.85042919 -2158.3741 0 1262600 -2158.3741 -2158.3741 -0.087152848 -0.10651289 -0.12750868 -0.027436974 -2158.3741 0 1262700 -2158.3741 -2158.3741 -0.00040159103 -0.0018403589 0.0015563823 -0.00092079651 -2158.3741 0 1262800 -2158.3741 -2158.3741 -0.00062616883 0.00035737513 -0.0020744555 -0.00016142609 -2158.3741 0 1262900 -2158.3741 -2158.3741 -2.5791827e-05 -7.4022357e-05 -6.3043701e-05 5.9690579e-05 -2158.3741 0 1263000 -2158.3741 -2158.3741 -1.0258652e-05 -4.0775824e-05 6.1187882e-06 3.881079e-06 -2158.3741 0 1263100 -2158.3741 -2158.3741 -4.1947694e-07 -2.7215183e-07 -4.9312683e-07 -4.9315216e-07 -2158.3741 0 1263166 -2158.3741 -2158.3741 4.8647268e-08 -3.8079412e-08 -6.6165826e-08 2.5018704e-07 -2158.3741 0 Loop time of 1.85495 on 1 procs for 1178 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.30310315 -2158.37405584 -2158.37405584 Force two-norm initial, final = 16.1862 1.01563e-09 Force max component initial, final = 15.8877 9.40912e-10 Final line search alpha, max atom move = 1 9.40912e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 68.00 Neigh | 0.36231 | 0.36231 | 0.36231 | 0.0 | 19.53 Comm | 0.077336 | 0.077336 | 0.077336 | 0.0 | 4.17 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.06 Other | | 0.1524 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 404 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263166 -2157.6445 -2157.6445 1033.6127 -288.28122 43.514319 3345.6051 -2157.6445 0 1263200 -2157.6863 -2157.6863 -70.599838 -27.138476 -43.35822 -141.30282 -2157.6863 0 1263300 -2157.6901 -2157.6901 -18.692617 2.358661 -66.434545 7.9980331 -2157.6901 0 1263400 -2157.6902 -2157.6902 -0.69846139 0.54807447 -1.6339363 -1.0095224 -2157.6902 0 1263500 -2157.6902 -2157.6902 1.2294438 1.9079703 0.72690936 1.0534516 -2157.6902 0 1263600 -2157.6902 -2157.6902 -0.98509891 -1.7960893 -1.9677158 0.80850835 -2157.6902 0 1263700 -2157.6902 -2157.6902 0.033424323 0.11063726 0.21032723 -0.22069152 -2157.6902 0 1263800 -2157.6902 -2157.6902 0.05636514 0.19353689 0.0038127816 -0.028254246 -2157.6902 0 1263900 -2157.6902 -2157.6902 1.7193339e-05 6.4232417e-05 -0.00010769583 9.5043434e-05 -2157.6902 0 1264000 -2157.6902 -2157.6902 -7.0511659e-07 -4.3516636e-07 4.213873e-07 -2.1015707e-06 -2157.6902 0 1264092 -2157.6902 -2157.6902 -6.6274503e-08 -1.8688147e-07 -7.9573377e-08 6.7631335e-08 -2157.6902 0 Loop time of 1.5827 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.64448596 -2157.69018502 -2157.69018502 Force two-norm initial, final = 12.8374 9.26779e-10 Force max component initial, final = 12.587 7.03327e-10 Final line search alpha, max atom move = 1 7.03327e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 64.07 Neigh | 0.37399 | 0.37399 | 0.37399 | 0.0 | 23.63 Comm | 0.067725 | 0.067725 | 0.067725 | 0.0 | 4.28 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1259 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 400 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264092 -2157.1472 -2157.1472 762.86798 -254.01697 29.725381 2512.8955 -2157.1472 0 1264100 -2157.1648 -2157.1648 -86.603024 -46.960364 -46.614283 -166.23443 -2157.1648 0 1264200 -2157.1734 -2157.1734 -5.7995949 -27.752158 -5.8722692 16.225643 -2157.1734 0 1264300 -2157.1734 -2157.1734 -3.4728411 8.4875622 -1.1025382 -17.803547 -2157.1734 0 1264400 -2157.1735 -2157.1735 -0.81013361 -1.1326804 -0.40472183 -0.89299855 -2157.1735 0 1264500 -2157.1735 -2157.1735 -0.32396028 -1.5323761 -0.074202966 0.63469824 -2157.1735 0 1264600 -2157.1735 -2157.1735 0.055247863 -0.036460843 0.18160505 0.020599384 -2157.1735 0 1264700 -2157.1735 -2157.1735 -0.00066397341 0.0063561614 -0.001945994 -0.0064020877 -2157.1735 0 1264800 -2157.1735 -2157.1735 0.010210661 0.037323705 -0.011753768 0.0050620457 -2157.1735 0 1264900 -2157.1735 -2157.1735 -0.00090548887 -0.0010506574 -0.00065405794 -0.0010117513 -2157.1735 0 1265000 -2157.1735 -2157.1735 -1.4858304e-05 -5.0426416e-05 8.5942378e-05 -8.0090873e-05 -2157.1735 0 1265098 -2157.1735 -2157.1735 -6.4573567e-07 -9.547388e-07 -3.2121327e-07 -6.6125493e-07 -2157.1735 0 Loop time of 1.66411 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.14718813 -2157.17346565 -2157.17346565 Force two-norm initial, final = 9.65748 5.11645e-09 Force max component initial, final = 9.457 3.59396e-09 Final line search alpha, max atom move = 1 3.59396e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 65.92 Neigh | 0.36087 | 0.36087 | 0.36087 | 0.0 | 21.69 Comm | 0.070117 | 0.070117 | 0.070117 | 0.0 | 4.21 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.135 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 394 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265098 -2156.8036 -2156.8036 537.92119 -171.19541 32.147478 1752.8115 -2156.8036 0 1265100 -2156.8044 -2156.8044 -21.723481 59.03501 59.429903 -183.63535 -2156.8044 0 1265200 -2156.8162 -2156.8162 -2.140195 8.2008704 -3.8998171 -10.721638 -2156.8162 0 1265300 -2156.8164 -2156.8164 9.7386879 7.0429339 18.690395 3.4827353 -2156.8164 0 1265400 -2156.8164 -2156.8164 -0.50726982 -0.056071523 -0.41719535 -1.0485426 -2156.8164 0 1265500 -2156.8164 -2156.8164 -2.3152767 -0.41261554 -3.2268637 -3.3063508 -2156.8164 0 1265600 -2156.8164 -2156.8164 -0.074291959 -0.029924407 -0.027365496 -0.16558597 -2156.8164 0 1265662 -2156.8164 -2156.8164 0.033587768 0.040309535 0.017166751 0.043287018 -2156.8164 0 Loop time of 1.04465 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.80362105 -2156.81640441 -2156.81640441 Force two-norm initial, final = 6.73289 0.000305244 Force max component initial, final = 6.59802 0.000162943 Final line search alpha, max atom move = 1 0.000162943 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62071 | 0.62071 | 0.62071 | 0.0 | 59.42 Neigh | 0.29873 | 0.29873 | 0.29873 | 0.0 | 28.60 Comm | 0.046749 | 0.046749 | 0.046749 | 0.0 | 4.48 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.07778 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 326 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265662 -2156.6091 -2156.6091 314.55725 -76.203679 29.713844 990.16159 -2156.6091 0 1265700 -2156.613 -2156.613 -39.852689 -40.713408 -122.81945 43.974794 -2156.613 0 1265800 -2156.6133 -2156.6133 -3.7525558 -9.7809339 -1.785325 0.30859145 -2156.6133 0 1265900 -2156.6133 -2156.6133 -0.55713247 -0.86028404 -0.36893745 -0.44217594 -2156.6133 0 1266000 -2156.6133 -2156.6133 0.87932183 0.996217 0.2877665 1.353982 -2156.6133 0 1266100 -2156.6133 -2156.6133 -0.34466422 0.34222745 -1.0654425 -0.31077763 -2156.6133 0 1266200 -2156.6133 -2156.6133 -0.0019171222 0.23227814 0.078418255 -0.31644776 -2156.6133 0 1266300 -2156.6133 -2156.6133 0.068615477 0.03564241 0.18158811 -0.011384084 -2156.6133 0 1266400 -2156.6133 -2156.6133 0.13408515 0.19206033 -0.19126543 0.40146054 -2156.6133 0 1266500 -2156.6133 -2156.6133 0.081306977 0.042021525 0.071496886 0.13040252 -2156.6133 0 1266600 -2156.6133 -2156.6133 0.0051188158 -0.0096482624 -0.011754847 0.036759557 -2156.6133 0 1266700 -2156.6133 -2156.6133 -0.023276175 -0.0091258622 -0.019450062 -0.041252602 -2156.6133 0 1266745 -2156.6133 -2156.6133 -0.11830095 -0.1935664 -0.21654243 0.055205991 -2156.6133 0 Loop time of 1.63544 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.60913658 -2156.61328835 -2156.61328835 Force two-norm initial, final = 3.79795 0.00111996 Force max component initial, final = 3.72783 0.000815327 Final line search alpha, max atom move = 1 0.000815327 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 73.41 Neigh | 0.21981 | 0.21981 | 0.21981 | 0.0 | 13.44 Comm | 0.065482 | 0.065482 | 0.065482 | 0.0 | 4.00 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.07 Other | | 0.1483 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 236 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266745 -2156.5625 -2156.5625 80.298319 -14.309995 3.5130732 251.69188 -2156.5625 0 1266800 -2156.5627 -2156.5627 10.573708 -16.175944 12.545828 35.351239 -2156.5627 0 1266900 -2156.5627 -2156.5627 -1.4655906 -0.66636808 0.69140805 -4.4218118 -2156.5627 0 1267000 -2156.5627 -2156.5627 -0.10924556 -0.33139363 1.1518882 -1.1482312 -2156.5627 0 1267100 -2156.5627 -2156.5627 0.028385091 0.23379602 0.0015480597 -0.1501888 -2156.5627 0 1267200 -2156.5627 -2156.5627 -0.006572688 -0.0071215061 0.010450919 -0.023047477 -2156.5627 0 1267300 -2156.5627 -2156.5627 0.0081951962 0.0093365476 0.008936634 0.006312407 -2156.5627 0 1267400 -2156.5627 -2156.5627 -0.00093304483 -0.0041287499 -0.0020986936 0.0034283089 -2156.5627 0 1267426 -2156.5627 -2156.5627 -0.0021110104 -0.0046741709 -0.004810368 0.0031515075 -2156.5627 0 Loop time of 1.06603 on 1 procs for 681 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 = -2156.5624734 -2156.56274019 -2156.56274019 Force two-norm initial, final = 0.963362 4.03688e-05 Force max component initial, final = 0.94768 1.81126e-05 Final line search alpha, max atom move = 1 1.81126e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75536 | 0.75536 | 0.75536 | 0.0 | 70.86 Neigh | 0.1724 | 0.1724 | 0.1724 | 0.0 | 16.17 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 4.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.09402 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 186 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267426 -2156.6626 -2156.6626 -146.801 37.59189 -3.3417076 -474.65318 -2156.6626 0 1267500 -2156.6636 -2156.6636 1.0186849 16.07969 3.411804 -16.435439 -2156.6636 0 1267600 -2156.6636 -2156.6636 0.1697761 2.4758329 -3.4167704 1.4502657 -2156.6636 0 1267637 -2156.6636 -2156.6636 -0.070849269 -0.083937521 -0.11061634 -0.017993949 -2156.6636 0 Loop time of 0.416144 on 1 procs for 211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.66262506 -2156.66360922 -2156.66360922 Force two-norm initial, final = 1.82015 0.000801751 Force max component initial, final = 1.78723 0.000416489 Final line search alpha, max atom move = 1 0.000416489 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22914 | 0.22914 | 0.22914 | 0.0 | 55.06 Neigh | 0.13935 | 0.13935 | 0.13935 | 0.0 | 33.49 Comm | 0.018967 | 0.018967 | 0.018967 | 0.0 | 4.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.05 Other | | 0.02845 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 156 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267637 -2156.9098 -2156.9098 -364.2126 115.53067 -31.394427 -1176.774 -2156.9098 0 1267700 -2156.9157 -2156.9157 45.468221 101.93256 -245.76951 280.24161 -2156.9157 0 1267800 -2156.916 -2156.916 -8.1201366 25.841857 -44.277339 -5.9249273 -2156.916 0 1267900 -2156.916 -2156.916 -0.039496358 -0.77955601 1.3764633 -0.71539635 -2156.916 0 1268000 -2156.916 -2156.916 0.064325996 -0.12512382 0.38428995 -0.06618815 -2156.916 0 1268100 -2156.916 -2156.916 0.66278446 0.19846531 1.20568 0.58420806 -2156.916 0 1268200 -2156.916 -2156.916 0.00077693251 0.0062970704 0.0040411367 -0.0080074095 -2156.916 0 1268300 -2156.916 -2156.916 0.0011142707 -0.00060168609 0.0030209269 0.00092357139 -2156.916 0 1268400 -2156.916 -2156.916 0.00051250537 0.00046088239 0.00043602549 0.00064060823 -2156.916 0 1268435 -2156.916 -2156.916 -1.2676858e-07 -2.3024687e-06 3.2530424e-06 -1.3308794e-06 -2156.916 0 Loop time of 1.23507 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.90978618 -2156.91598351 -2156.91598351 Force two-norm initial, final = 4.52151 1.68459e-08 Force max component initial, final = 4.43074 1.22469e-08 Final line search alpha, max atom move = 1 1.22469e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85791 | 0.85791 | 0.85791 | 0.0 | 69.46 Neigh | 0.22133 | 0.22133 | 0.22133 | 0.0 | 17.92 Comm | 0.051083 | 0.051083 | 0.051083 | 0.0 | 4.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.07 Other | | 0.1037 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268435 -2157.3079 -2157.3079 -574.47879 161.4454 -25.232797 -1859.649 -2157.3079 0 1268500 -2157.3232 -2157.3232 -12.898998 -22.033031 -12.581975 -4.0819886 -2157.3232 0 1268600 -2157.3237 -2157.3237 11.515663 -79.792317 70.724142 43.615165 -2157.3237 0 1268700 -2157.3237 -2157.3237 0.61957859 -6.2817766 4.0140351 4.1264773 -2157.3237 0 1268800 -2157.3237 -2157.3237 0.74878927 1.7695881 0.70708711 -0.23030744 -2157.3237 0 1268900 -2157.3237 -2157.3237 -0.19497902 -0.28260794 -0.33222454 0.02989542 -2157.3237 0 1269000 -2157.3237 -2157.3237 0.14861465 0.59504097 0.15649515 -0.30569217 -2157.3237 0 1269100 -2157.3237 -2157.3237 -0.15722995 -0.32086645 -0.22197459 0.0711512 -2157.3237 0 1269200 -2157.3237 -2157.3237 0.0019045392 -0.0038633523 0.011379346 -0.0018023762 -2157.3237 0 1269214 -2157.3237 -2157.3237 0.0059761056 0.0018601435 0.006081239 0.0099869344 -2157.3237 0 Loop time of 1.26733 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.30788081 -2157.32368703 -2157.32368703 Force two-norm initial, final = 7.13669 4.53358e-05 Force max component initial, final = 7.00105 3.75978e-05 Final line search alpha, max atom move = 1 3.75978e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 65.76 Neigh | 0.27914 | 0.27914 | 0.27914 | 0.0 | 22.03 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 4.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.05 Other | | 0.1002 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 316 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269214 -2157.8627 -2157.8627 -793.30325 206.38871 -44.513421 -2541.7851 -2157.8627 0 1269300 -2157.8917 -2157.8917 -64.156431 -135.91475 -118.7116 62.157056 -2157.8917 0 1269400 -2157.8927 -2157.8927 4.8731498 -4.8144129 -26.225722 45.659584 -2157.8927 0 1269500 -2157.8928 -2157.8928 0.1570634 -3.225438 -0.18587046 3.8824986 -2157.8928 0 1269600 -2157.8928 -2157.8928 -2.4812389 -1.3386899 -1.2798977 -4.8251292 -2157.8928 0 1269700 -2157.8928 -2157.8928 1.0315968 1.8568774 -0.052134648 1.2900477 -2157.8928 0 1269800 -2157.8928 -2157.8928 0.063913883 0.10637064 0.00099091589 0.084380096 -2157.8928 0 1269888 -2157.8928 -2157.8928 0.053029282 0.011992248 0.10933871 0.037756891 -2157.8928 0 Loop time of 1.22494 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.86272739 -2157.89277924 -2157.89277924 Force two-norm initial, final = 9.74942 0.000478393 Force max component initial, final = 9.56731 0.000411457 Final line search alpha, max atom move = 1 0.000411457 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74064 | 0.74064 | 0.74064 | 0.0 | 60.46 Neigh | 0.33818 | 0.33818 | 0.33818 | 0.0 | 27.61 Comm | 0.053647 | 0.053647 | 0.053647 | 0.0 | 4.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.09169 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 364 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269888 -2158.5816 -2158.5816 -998.01121 247.37593 -50.539806 -3190.8698 -2158.5816 0 1269900 -2158.6204 -2158.6204 -212.72965 -267.7131 -383.78306 13.307217 -2158.6204 0 1270000 -2158.6298 -2158.6298 -31.380602 3.1590212 -39.102004 -58.198824 -2158.6298 0 1270100 -2158.6303 -2158.6303 5.6585796 9.744169 12.603382 -5.3718122 -2158.6303 0 1270200 -2158.6304 -2158.6304 5.8757838 0.37670859 17.54135 -0.29070742 -2158.6304 0 1270300 -2158.6304 -2158.6304 7.0699345 6.7892757 16.781578 -2.3610497 -2158.6304 0 1270400 -2158.6304 -2158.6304 0.0080313489 0.032635466 0.02980244 -0.038343859 -2158.6304 0 1270439 -2158.6304 -2158.6304 -0.049260232 -0.047667667 -0.019619652 -0.080493377 -2158.6304 0 Loop time of 1.05877 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.58157757 -2158.63037408 -2158.63037408 Force two-norm initial, final = 12.2361 0.000383195 Force max component initial, final = 12.0074 0.000302899 Final line search alpha, max atom move = 1 0.000302899 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59693 | 0.59693 | 0.59693 | 0.0 | 56.38 Neigh | 0.33803 | 0.33803 | 0.33803 | 0.0 | 31.93 Comm | 0.048459 | 0.048459 | 0.048459 | 0.0 | 4.58 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.07466 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 376 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270439 -2159.4726 -2159.4726 -1211.9417 261.15348 -62.484123 -3834.4945 -2159.4726 0 1270500 -2159.5414 -2159.5414 -32.242871 -114.72273 156.70241 -138.7083 -2159.5414 0 1270600 -2159.5443 -2159.5443 -53.617243 -76.615238 58.173429 -142.40992 -2159.5443 0 1270700 -2159.5445 -2159.5445 0.83037451 1.7685897 1.472964 -0.7504301 -2159.5445 0 1270800 -2159.5445 -2159.5445 -3.0671264 -3.8485246 -3.4336371 -1.9192175 -2159.5445 0 1270900 -2159.5445 -2159.5445 0.33015089 -1.5581801 0.69086219 1.8577706 -2159.5445 0 1270948 -2159.5445 -2159.5445 -0.00054379606 -0.12452209 0.042742896 0.080147805 -2159.5445 0 Loop time of 1.01153 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.47257992 -2159.54448338 -2159.54448338 Force two-norm initial, final = 14.6937 0.00107879 Force max component initial, final = 14.4246 0.000468223 Final line search alpha, max atom move = 1 0.000468223 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53334 | 0.53334 | 0.53334 | 0.0 | 52.73 Neigh | 0.36512 | 0.36512 | 0.36512 | 0.0 | 36.10 Comm | 0.047385 | 0.047385 | 0.047385 | 0.0 | 4.68 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.05 Other | | 0.06509 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 415 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270948 -2160.5411 -2160.5411 -1430.9096 241.29466 -62.966684 -4471.0568 -2160.5411 0 1271000 -2160.636 -2160.636 -105.02251 -115.64472 -77.752399 -121.6704 -2160.636 0 1271100 -2160.6398 -2160.6398 -32.723929 -48.555068 -1.6457015 -47.971016 -2160.6398 0 1271200 -2160.6404 -2160.6404 -9.4221583 55.79813 -66.891793 -17.172812 -2160.6404 0 1271300 -2160.6404 -2160.6404 6.2597354 3.155554 9.8547774 5.7688749 -2160.6404 0 1271400 -2160.6404 -2160.6404 -1.1696164 5.2266183 -7.8394685 -0.8959991 -2160.6404 0 1271500 -2160.6404 -2160.6404 0.63611243 2.6904522 0.73607085 -1.5181858 -2160.6404 0 1271600 -2160.6404 -2160.6404 -0.035806072 -0.014433681 0.08484516 -0.17782969 -2160.6404 0 1271700 -2160.6404 -2160.6404 0.082407363 -3.2215338e-05 -0.012460974 0.25971528 -2160.6404 0 1271800 -2160.6404 -2160.6404 0.0045481334 -0.0017395062 -0.0060128055 0.021396712 -2160.6404 0 1271900 -2160.6404 -2160.6404 -0.018312657 -0.014178968 -0.021754161 -0.019004842 -2160.6404 0 1271979 -2160.6404 -2160.6404 -0.0012976738 -0.023681853 0.0031687268 0.016620105 -2160.6404 0 Loop time of 1.61989 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.54105721 -2160.64044213 -2160.64044213 Force two-norm initial, final = 17.1142 0.000128471 Force max component initial, final = 16.8127 8.90057e-05 Final line search alpha, max atom move = 1 8.90057e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 64.86 Neigh | 0.37471 | 0.37471 | 0.37471 | 0.0 | 23.13 Comm | 0.069614 | 0.069614 | 0.069614 | 0.0 | 4.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1237 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 440 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271979 -2161.7894 -2161.7894 -1630.8746 187.11746 -43.321558 -5036.4198 -2161.7894 0 1272000 -2161.8991 -2161.8991 -243.32353 129.24178 -879.70378 20.491419 -2161.8991 0 1272100 -2161.9185 -2161.9185 159.47498 18.167458 207.06176 253.19571 -2161.9185 0 1272200 -2161.919 -2161.919 0.079224464 2.8302949 -0.86501973 -1.7276017 -2161.919 0 1272300 -2161.919 -2161.919 -5.1290488 -0.21481393 -13.299906 -1.8724261 -2161.919 0 1272400 -2161.919 -2161.919 -0.57345726 0.14278828 -3.1035944 1.2404343 -2161.919 0 1272500 -2161.919 -2161.919 0.0063563106 0.80917443 0.024922118 -0.81502762 -2161.919 0 1272524 -2161.919 -2161.919 0.081005969 0.054989518 -0.15650266 0.34453105 -2161.919 0 Loop time of 1.00035 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.78941176 -2161.91901364 -2161.91901364 Force two-norm initial, final = 19.2613 0.00160371 Force max component initial, final = 18.9299 0.00129498 Final line search alpha, max atom move = 1 0.00129498 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5553 | 0.5553 | 0.5553 | 0.0 | 55.51 Neigh | 0.33228 | 0.33228 | 0.33228 | 0.0 | 33.22 Comm | 0.046048 | 0.046048 | 0.046048 | 0.0 | 4.60 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.06609 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 388 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272524 -2163.2107 -2163.2107 -1804.6216 131.53704 -25.462333 -5519.9395 -2163.2107 0 1272600 -2163.3655 -2163.3655 33.550291 74.838009 -0.48418094 26.297045 -2163.3655 0 1272700 -2163.369 -2163.369 -26.678895 -61.169871 -26.7572 7.8903873 -2163.369 0 1272800 -2163.3691 -2163.3691 -1.4365251 -1.0544548 -3.9946774 0.7395569 -2163.3691 0 1272900 -2163.3691 -2163.3691 -3.2140781 -11.535234 9.2273406 -7.3343406 -2163.3691 0 1273000 -2163.3691 -2163.3691 -0.078990647 -0.054514506 -0.037607914 -0.14484952 -2163.3691 0 1273100 -2163.3691 -2163.3691 0.226151 1.0927229 -0.37956814 -0.034701717 -2163.3691 0 1273200 -2163.3691 -2163.3691 0.084877568 0.12828195 0.29949582 -0.17314507 -2163.3691 0 1273300 -2163.3691 -2163.3691 0.019776704 0.029663333 0.037673509 -0.0080067293 -2163.3691 0 1273353 -2163.3691 -2163.3691 0.065489918 0.063500761 0.0013117523 0.13165724 -2163.3691 0 Loop time of 1.35033 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.21071161 -2163.36913389 -2163.36913389 Force two-norm initial, final = 21.0987 0.000549849 Force max component initial, final = 20.7365 0.000494607 Final line search alpha, max atom move = 1 0.000494607 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85593 | 0.85593 | 0.85593 | 0.0 | 63.39 Neigh | 0.33296 | 0.33296 | 0.33296 | 0.0 | 24.66 Comm | 0.058819 | 0.058819 | 0.058819 | 0.0 | 4.36 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.1017 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 391 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273353 -2164.7736 -2164.7736 -1917.4711 11.476813 45.989532 -5809.8796 -2164.7736 0 1273400 -2164.9417 -2164.9417 -299.67541 -628.0478 -368.9428 97.964383 -2164.9417 0 1273500 -2164.9523 -2164.9523 -106.84216 -198.43279 -110.2403 -11.853406 -2164.9523 0 1273600 -2164.9536 -2164.9536 -6.4426091 -13.667974 -2.8204441 -2.8394098 -2164.9536 0 1273700 -2164.9536 -2164.9536 1.0526772 11.961425 2.3845573 -11.187951 -2164.9536 0 1273800 -2164.9536 -2164.9536 2.1464597 0.46354748 6.2987422 -0.32291062 -2164.9536 0 1273900 -2164.9537 -2164.9537 4.8642422 12.431297 2.2844712 -0.12304193 -2164.9537 0 1274000 -2164.9537 -2164.9537 -0.0062721423 -0.097673218 0.31949689 -0.2406401 -2164.9537 0 1274100 -2164.9537 -2164.9537 -0.00076654677 -0.0048644278 0.0046380682 -0.0020732808 -2164.9537 0 1274200 -2164.9537 -2164.9537 -0.010887825 -0.0080491059 -0.010066284 -0.014548084 -2164.9537 0 1274300 -2164.9537 -2164.9537 -7.3138464e-05 -0.00038691597 0.0002633495 -9.5848925e-05 -2164.9537 0 1274306 -2164.9537 -2164.9537 -0.006181353 0.00072621982 -0.014241592 -0.0050286873 -2164.9537 0 Loop time of 1.58568 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.7735883 -2164.95365882 -2164.95365882 Force two-norm initial, final = 22.2024 5.76786e-05 Force max component initial, final = 21.8134 5.34428e-05 Final line search alpha, max atom move = 1 5.34428e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97827 | 0.97827 | 0.97827 | 0.0 | 61.69 Neigh | 0.42099 | 0.42099 | 0.42099 | 0.0 | 26.55 Comm | 0.069823 | 0.069823 | 0.069823 | 0.0 | 4.40 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1155 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 494 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274306 -2166.4077 -2166.4077 -1984.2646 -192.23746 92.475386 -5853.0316 -2166.4077 0 1274400 -2166.5894 -2166.5894 -97.951429 -151.06367 -35.588651 -107.20196 -2166.5894 0 1274500 -2166.5936 -2166.5936 -8.0791152 -12.174873 -18.807819 6.7453468 -2166.5936 0 1274600 -2166.5937 -2166.5937 10.198592 0.87258548 10.409689 19.313502 -2166.5937 0 1274700 -2166.5937 -2166.5937 2.5926775 6.1212302 5.1409629 -3.4841607 -2166.5937 0 1274800 -2166.5937 -2166.5937 -0.18438359 -0.41689043 -0.17218492 0.035924581 -2166.5937 0 1274900 -2166.5937 -2166.5937 -0.24695721 -0.63405708 -0.49688922 0.39007468 -2166.5937 0 1275000 -2166.5937 -2166.5937 -0.19204191 -0.5224051 -0.23850693 0.1847863 -2166.5937 0 1275100 -2166.5937 -2166.5937 -0.41697461 -0.94233345 -0.23004466 -0.078545726 -2166.5937 0 1275200 -2166.5937 -2166.5937 0.12860681 -0.13763392 0.25189579 0.27155856 -2166.5937 0 1275300 -2166.5937 -2166.5937 0.1181037 0.27105132 0.048505323 0.034754457 -2166.5937 0 1275400 -2166.5937 -2166.5937 -0.00049701758 -0.00062081194 -0.014258333 0.013388092 -2166.5937 0 1275500 -2166.5937 -2166.5937 0.027764437 0.044934529 0.054193491 -0.015834708 -2166.5937 0 1275600 -2166.5937 -2166.5937 0.001981089 0.00028563505 0.0020140083 0.0036436237 -2166.5937 0 1275700 -2166.5937 -2166.5937 0.00040400778 0.0011528232 5.3510079e-06 5.3849138e-05 -2166.5937 0 1275800 -2166.5937 -2166.5937 1.7605285e-06 1.6649986e-06 1.7127028e-06 1.903884e-06 -2166.5937 0 1275803 -2166.5937 -2166.5937 4.0681702e-07 -1.9552608e-06 1.5004478e-06 1.675264e-06 -2166.5937 0 Loop time of 2.21554 on 1 procs for 1497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.40768969 -2166.5937271 -2166.5937271 Force two-norm initial, final = 22.3795 1.11915e-08 Force max component initial, final = 21.9628 7.33185e-09 Final line search alpha, max atom move = 1 7.33185e-09 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 68.93 Neigh | 0.41941 | 0.41941 | 0.41941 | 0.0 | 18.93 Comm | 0.091641 | 0.091641 | 0.091641 | 0.0 | 4.14 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.06 Other | | 0.1757 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 498 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275803 -2167.9928 -2167.9928 -1910.6259 -450.94218 208.39043 -5489.3259 -2167.9928 0 1275900 -2168.1539 -2168.1539 -305.89526 -271.82555 -47.005236 -598.85501 -2168.1539 0 1276000 -2168.1576 -2168.1576 0.96978946 24.480206 -24.123358 2.5525199 -2168.1576 0 1276100 -2168.1577 -2168.1577 -3.3856612 -3.6912237 -5.6194395 -0.84632029 -2168.1577 0 1276200 -2168.1577 -2168.1577 1.1823218 0.92553802 -0.15529372 2.776721 -2168.1577 0 1276300 -2168.1577 -2168.1577 -0.28365842 -0.38174708 -0.050910171 -0.41831801 -2168.1577 0 1276400 -2168.1577 -2168.1577 0.074913772 -0.037636193 0.65641934 -0.39404184 -2168.1577 0 1276500 -2168.1577 -2168.1577 -0.34659492 -0.79001496 -0.59891632 0.34914654 -2168.1577 0 1276600 -2168.1577 -2168.1577 0.038264565 -0.18894473 0.19465916 0.10907927 -2168.1577 0 1276700 -2168.1577 -2168.1577 0.030049493 0.13829002 -0.047832268 -0.00030927754 -2168.1577 0 1276800 -2168.1577 -2168.1577 0.050622902 0.074629655 -0.0059269373 0.083165987 -2168.1577 0 1276830 -2168.1577 -2168.1577 0.031568305 0.052173609 -0.01514023 0.057671536 -2168.1577 0 Loop time of 1.58799 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 = -2167.99280277 -2168.15774481 -2168.15774481 Force two-norm initial, final = 21.0556 0.000302555 Force max component initial, final = 20.5864 0.000216303 Final line search alpha, max atom move = 1 0.000216303 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 65.91 Neigh | 0.35286 | 0.35286 | 0.35286 | 0.0 | 22.22 Comm | 0.06686 | 0.06686 | 0.06686 | 0.0 | 4.21 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1205 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 418 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276830 -2169.3464 -2169.3464 -1593.5818 -701.51301 428.22522 -4507.4575 -2169.3464 0 1276900 -2169.4541 -2169.4541 4.2992266 290.62124 -408.85442 131.13085 -2169.4541 0 1277000 -2169.4575 -2169.4575 13.56747 33.091507 1.3243151 6.2865865 -2169.4575 0 1277100 -2169.4578 -2169.4578 -18.491115 -12.048315 -55.587095 12.162065 -2169.4578 0 1277200 -2169.4578 -2169.4578 0.51947125 -2.9342786 5.6444118 -1.1517195 -2169.4578 0 1277300 -2169.4579 -2169.4579 -0.057190615 0.057197419 -0.830675 0.60190573 -2169.4579 0 1277400 -2169.4579 -2169.4579 -0.58396484 -0.076679814 -0.94940419 -0.72581052 -2169.4579 0 1277500 -2169.4579 -2169.4579 0.046487396 0.029190427 0.14125088 -0.030979118 -2169.4579 0 1277600 -2169.4579 -2169.4579 -0.0176203 0.21014469 -0.088566649 -0.17443894 -2169.4579 0 1277700 -2169.4579 -2169.4579 -0.012893954 0.17657618 -0.16882696 -0.046431077 -2169.4579 0 1277800 -2169.4579 -2169.4579 -0.019959006 0.0072394735 -0.080097177 0.012980685 -2169.4579 0 1277900 -2169.4579 -2169.4579 0.10369142 0.042470811 0.14574174 0.12286172 -2169.4579 0 1278000 -2169.4579 -2169.4579 0.0010238907 -0.0010752832 6.2270914e-05 0.0040846844 -2169.4579 0 1278100 -2169.4579 -2169.4579 0.00040918567 0.00051556765 0.00078225214 -7.0262789e-05 -2169.4579 0 1278200 -2169.4579 -2169.4579 0.00010562937 7.6767709e-05 -2.3582587e-05 0.00026370298 -2169.4579 0 1278300 -2169.4579 -2169.4579 -6.7296586e-05 0.0001928761 -0.00029825147 -9.6514387e-05 -2169.4579 0 1278400 -2169.4579 -2169.4579 5.9638642e-08 2.4164824e-07 -1.0574769e-07 4.3015375e-08 -2169.4579 0 1278408 -2169.4579 -2169.4579 1.1685908e-08 2.1881357e-08 -1.1807627e-09 1.4357128e-08 -2169.4579 0 Loop time of 2.31952 on 1 procs for 1578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.34637036 -2169.45785895 -2169.45785895 Force two-norm initial, final = 17.4985 1.73775e-10 Force max component initial, final = 16.8953 8.1981e-11 Final line search alpha, max atom move = 1 8.1981e-11 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6111 | 1.6111 | 1.6111 | 0.0 | 69.46 Neigh | 0.42647 | 0.42647 | 0.42647 | 0.0 | 18.39 Comm | 0.095119 | 0.095119 | 0.095119 | 0.0 | 4.10 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.06 Other | | 0.185 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 504 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278408 -2170.2488 -2170.2488 -1055.7288 -940.66787 693.95917 -2920.4777 -2170.2488 0 1278500 -2170.2942 -2170.2942 -178.34522 -136.86941 -191.21394 -206.95231 -2170.2942 0 1278600 -2170.2951 -2170.2951 -16.330624 -31.333299 -20.550248 2.8916741 -2170.2951 0 1278700 -2170.2951 -2170.2951 -1.1301983 -0.72283769 -0.95916167 -1.7085956 -2170.2951 0 1278800 -2170.2951 -2170.2951 -0.52907986 -0.34869436 -0.79225619 -0.44628903 -2170.2951 0 1278900 -2170.2951 -2170.2951 1.0743882 0.11181553 0.27816853 2.8331804 -2170.2951 0 1279000 -2170.2951 -2170.2951 -0.25554305 -0.35317643 -0.10969192 -0.30376079 -2170.2951 0 1279100 -2170.2951 -2170.2951 -0.061169618 0.58769122 -0.048510668 -0.72268941 -2170.2951 0 1279200 -2170.2951 -2170.2951 -0.024189114 -0.0309248 -0.016762938 -0.024879602 -2170.2951 0 1279300 -2170.2951 -2170.2951 -0.013847899 0.014156549 -0.018360806 -0.03733944 -2170.2951 0 1279400 -2170.2951 -2170.2951 0.036818926 0.0063940446 0.09675824 0.0073044931 -2170.2951 0 1279500 -2170.2951 -2170.2951 -0.029468326 -0.042795676 -0.0090781183 -0.036531184 -2170.2951 0 1279600 -2170.2951 -2170.2951 -0.018787134 -0.014809276 -0.060543775 0.018991648 -2170.2951 0 1279700 -2170.2951 -2170.2951 -0.0095006358 0.01078786 -0.032688072 -0.0066016949 -2170.2951 0 1279800 -2170.2951 -2170.2951 -0.00027299776 0.0028100303 -0.0045550353 0.00092601174 -2170.2951 0 1279900 -2170.2951 -2170.2951 -0.00017555967 -0.00035479029 -5.5816823e-06 -0.00016630704 -2170.2951 0 1280000 -2170.2951 -2170.2951 -2.7440007e-06 -4.4311607e-06 -1.0854112e-06 -2.7154301e-06 -2170.2951 0 1280036 -2170.2951 -2170.2951 -1.4236181e-07 -1.816755e-07 2.2779648e-07 -4.7320641e-07 -2170.2951 0 Loop time of 2.28137 on 1 procs for 1628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.24876559 -2170.29508595 -2170.29508595 Force two-norm initial, final = 11.9903 2.11732e-09 Force max component initial, final = 10.9423 1.77311e-09 Final line search alpha, max atom move = 1 1.77311e-09 Iterations, force evaluations = 1628 3256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6642 | 1.6642 | 1.6642 | 0.0 | 72.95 Neigh | 0.3315 | 0.3315 | 0.3315 | 0.0 | 14.53 Comm | 0.091133 | 0.091133 | 0.091133 | 0.0 | 3.99 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.06 Other | | 0.1927 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 390 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280036 -2170.552 -2170.552 -352.60889 -1129.8881 981.40492 -909.34349 -2170.552 0 1280100 -2170.5569 -2170.5569 6.7442674 5.9678944 9.6306238 4.6342841 -2170.5569 0 1280200 -2170.557 -2170.557 -2.2202884 -12.196361 3.6536351 1.8818604 -2170.557 0 1280300 -2170.557 -2170.557 0.54249746 0.38969274 0.8942529 0.34354676 -2170.557 0 1280400 -2170.557 -2170.557 0.31167972 0.29091545 0.33099366 0.31313005 -2170.557 0 1280466 -2170.557 -2170.557 0.040791625 -0.079635333 -0.023914369 0.22592458 -2170.557 0 Loop time of 0.767697 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.55203638 -2170.55699795 -2170.55699795 Force two-norm initial, final = 6.59611 0.00130447 Force max component initial, final = 4.23233 0.000846278 Final line search alpha, max atom move = 1 0.000846278 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44146 | 0.44146 | 0.44146 | 0.0 | 57.50 Neigh | 0.2387 | 0.2387 | 0.2387 | 0.0 | 31.09 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 4.51 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.05247 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 278 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280466 -2170.2755 -2170.2755 340.62614 -1197.7431 1182.6162 1037.0053 -2170.2755 0 1280500 -2170.2814 -2170.2814 79.006899 -13.86606 29.099978 221.78678 -2170.2814 0 1280600 -2170.2819 -2170.2819 -11.82297 -5.3180199 1.3965975 -31.547488 -2170.2819 0 1280700 -2170.2819 -2170.2819 -0.69364827 -4.7209302 -1.4021929 4.0421783 -2170.2819 0 1280800 -2170.2819 -2170.2819 -0.72425955 -0.73923156 1.297797 -2.7313441 -2170.2819 0 1280900 -2170.2819 -2170.2819 0.18586654 0.26125764 0.10119357 0.1951484 -2170.2819 0 1280958 -2170.2819 -2170.2819 0.20552557 0.26330336 0.19832725 0.15494612 -2170.2819 0 Loop time of 0.8485 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 = -2170.2754589 -2170.28194319 -2170.28194319 Force two-norm initial, final = 7.44915 0.00143002 Force max component initial, final = 4.48613 0.000986487 Final line search alpha, max atom move = 1 0.000986487 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.503 | 0.503 | 0.503 | 0.0 | 59.28 Neigh | 0.24745 | 0.24745 | 0.24745 | 0.0 | 29.16 Comm | 0.037896 | 0.037896 | 0.037896 | 0.0 | 4.47 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.05961 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 288 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280958 -2169.594 -2169.594 892.32548 -1135.1135 1257.9361 2554.1538 -2169.594 0 1281000 -2169.6235 -2169.6235 -89.106206 -118.13769 -131.91296 -17.267965 -2169.6235 0 1281100 -2169.6258 -2169.6258 26.07973 -20.810642 -17.807678 116.85751 -2169.6258 0 1281200 -2169.6258 -2169.6258 2.1769783 20.848528 -4.7177189 -9.5998739 -2169.6258 0 1281300 -2169.6258 -2169.6258 -0.43594072 0.65638559 -0.19323002 -1.7709777 -2169.6258 0 1281400 -2169.6258 -2169.6258 -0.52236029 -2.4606201 -0.79224504 1.6857843 -2169.6258 0 1281500 -2169.6258 -2169.6258 -0.19199961 -0.42835849 -0.28071331 0.13307298 -2169.6258 0 1281600 -2169.6258 -2169.6258 -0.057870185 -0.10943712 0.039629489 -0.10380292 -2169.6258 0 1281604 -2169.6258 -2169.6258 -0.11146653 -0.26584989 0.053685317 -0.12223502 -2169.6258 0 Loop time of 1.01828 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.59399877 -2169.62582005 -2169.62582005 Force two-norm initial, final = 11.6435 0.00112669 Force max component initial, final = 9.56726 0.000996223 Final line search alpha, max atom move = 1 0.000996223 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66462 | 0.66462 | 0.66462 | 0.0 | 65.27 Neigh | 0.2311 | 0.2311 | 0.2311 | 0.0 | 22.70 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 4.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.07839 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48296 ave 48296 max 48296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48296 Ave neighs/atom = 416.345 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281604 -2168.7278 -2168.7278 1198.7618 -1004.9245 1208.094 3393.1159 -2168.7278 0 1281700 -2168.78 -2168.78 23.449642 -0.29755511 47.90265 22.743829 -2168.78 0 1281800 -2168.7804 -2168.7804 -12.673238 -5.8458999 1.635351 -33.809165 -2168.7804 0 1281900 -2168.7804 -2168.7804 -10.206979 -6.5395163 -17.6026 -6.4788201 -2168.7804 0 1282000 -2168.7804 -2168.7804 -4.227751 -4.2058633 -7.9089557 -0.56843416 -2168.7804 0 1282100 -2168.7804 -2168.7804 -0.10697789 -0.39608513 -0.41979675 0.49494822 -2168.7804 0 1282200 -2168.7804 -2168.7804 -0.057532311 -0.045238746 -0.11584905 -0.01150914 -2168.7804 0 1282300 -2168.7804 -2168.7804 -0.016770194 -0.093807391 -0.065282119 0.10877893 -2168.7804 0 1282400 -2168.7804 -2168.7804 0.042919969 0.023633855 0.099807957 0.0053180955 -2168.7804 0 1282500 -2168.7804 -2168.7804 0.0082880326 0.018855309 0.007935964 -0.0019271749 -2168.7804 0 1282567 -2168.7804 -2168.7804 0.0052449745 0.0025723595 0.034212626 -0.021050062 -2168.7804 0 Loop time of 1.44688 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.72779283 -2168.78039872 -2168.78039872 Force two-norm initial, final = 14.2357 0.000162504 Force max component initial, final = 12.7123 0.000128197 Final line search alpha, max atom move = 1 0.000128197 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98352 | 0.98352 | 0.98352 | 0.0 | 67.98 Neigh | 0.28643 | 0.28643 | 0.28643 | 0.0 | 19.80 Comm | 0.060611 | 0.060611 | 0.060611 | 0.0 | 4.19 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1153 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 340 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282567 -2167.8443 -2167.8443 1258.8982 -859.10966 1090.7118 3545.0924 -2167.8443 0 1282600 -2167.8969 -2167.8969 45.158956 72.733045 17.666442 45.077382 -2167.8969 0 1282700 -2167.9011 -2167.9011 -5.102411 -4.3597765 -3.6430597 -7.3043967 -2167.9011 0 1282800 -2167.9013 -2167.9013 -13.715928 -7.8389062 -7.9710393 -25.337838 -2167.9013 0 1282900 -2167.9013 -2167.9013 -0.25420646 -0.12680771 -0.75686811 0.12105643 -2167.9013 0 1283000 -2167.9013 -2167.9013 -0.59819976 -0.23712596 -0.46054141 -1.0969319 -2167.9013 0 1283100 -2167.9013 -2167.9013 0.011711832 0.026637917 0.05253662 -0.044039041 -2167.9013 0 1283200 -2167.9013 -2167.9013 0.090538696 0.1213363 0.095133219 0.055146569 -2167.9013 0 1283300 -2167.9013 -2167.9013 -0.00053706516 -0.01160202 0.011907818 -0.0019169934 -2167.9013 0 1283400 -2167.9013 -2167.9013 0.011710795 0.0086848275 0.0051909186 0.02125664 -2167.9013 0 1283500 -2167.9013 -2167.9013 0.00068721205 0.0013518087 -0.00024994027 0.00095976771 -2167.9013 0 1283600 -2167.9013 -2167.9013 7.180412e-05 0.00018455477 9.4122857e-05 -6.326527e-05 -2167.9013 0 1283700 -2167.9013 -2167.9013 -2.7257646e-08 6.9463367e-10 -7.0744053e-09 -7.5393166e-08 -2167.9013 0 1283728 -2167.9013 -2167.9013 -5.3452201e-08 -1.4536348e-07 8.8045725e-08 -1.0303885e-07 -2167.9013 0 Loop time of 1.64363 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.84426462 -2167.90134127 -2167.90134127 Force two-norm initial, final = 14.5102 9.03282e-10 Force max component initial, final = 13.2852 5.4498e-10 Final line search alpha, max atom move = 1 5.4498e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 72.58 Neigh | 0.24623 | 0.24623 | 0.24623 | 0.0 | 14.98 Comm | 0.065563 | 0.065563 | 0.065563 | 0.0 | 3.99 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.06 Other | | 0.1376 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 294 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283728 -2167.0434 -2167.0434 1158.395 -712.14448 915.78907 3271.5403 -2167.0434 0 1283800 -2167.0899 -2167.0899 -238.55773 -339.79911 -422.53009 46.656017 -2167.0899 0 1283900 -2167.0917 -2167.0917 -0.23219199 14.465237 -10.57521 -4.5866032 -2167.0917 0 1284000 -2167.0917 -2167.0917 -0.1713362 0.17365587 0.34251042 -1.0301749 -2167.0917 0 1284100 -2167.0917 -2167.0917 -0.7549358 0.35293049 -0.18651074 -2.4312272 -2167.0917 0 1284200 -2167.0917 -2167.0917 0.61124194 -1.1552757 0.59728036 2.3917211 -2167.0917 0 1284300 -2167.0917 -2167.0917 0.69245265 1.2885562 -0.36831096 1.1571127 -2167.0917 0 1284400 -2167.0917 -2167.0917 0.11212388 0.1154883 0.095677813 0.12520552 -2167.0917 0 1284500 -2167.0917 -2167.0917 0.0085066422 0.011749091 0.0084039102 0.0053669251 -2167.0917 0 1284594 -2167.0917 -2167.0917 -0.00010790722 -0.00010488572 -8.1549621e-05 -0.00013728633 -2167.0917 0 Loop time of 1.3463 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.04338251 -2167.0917086 -2167.0917086 Force two-norm initial, final = 13.2368 7.26227e-07 Force max component initial, final = 12.2636 5.14607e-07 Final line search alpha, max atom move = 1 5.14607e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88106 | 0.88106 | 0.88106 | 0.0 | 65.44 Neigh | 0.30502 | 0.30502 | 0.30502 | 0.0 | 22.66 Comm | 0.057232 | 0.057232 | 0.057232 | 0.0 | 4.25 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.102 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 366 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284594 -2166.3766 -2166.3766 970.71444 -564.25496 720.02592 2756.3724 -2166.3766 0 1284600 -2166.3995 -2166.3995 -558.93234 -1431.3069 -620.71614 375.22604 -2166.3995 0 1284700 -2166.4106 -2166.4106 2.0330284 0.58192724 17.274572 -11.757414 -2166.4106 0 1284800 -2166.4109 -2166.4109 -2.2951179 -0.50756625 -4.2145026 -2.1632848 -2166.4109 0 1284900 -2166.4109 -2166.4109 -12.792427 -4.2728643 -8.7612664 -25.34315 -2166.4109 0 1285000 -2166.4109 -2166.4109 -0.26143938 0.27696144 0.071110149 -1.1323897 -2166.4109 0 1285100 -2166.4109 -2166.4109 -0.10525678 -0.07260585 -0.24925241 0.0060879095 -2166.4109 0 1285200 -2166.4109 -2166.4109 -0.044187671 0.024338198 -0.10280886 -0.054092353 -2166.4109 0 1285235 -2166.4109 -2166.4109 -0.070031133 0.00076962586 -0.12203058 -0.088832448 -2166.4109 0 Loop time of 1.06381 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.37656459 -2166.41090042 -2166.41090042 Force two-norm initial, final = 11.0775 0.000615589 Force max component initial, final = 10.3352 0.000457654 Final line search alpha, max atom move = 1 0.000457654 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65741 | 0.65741 | 0.65741 | 0.0 | 61.80 Neigh | 0.28224 | 0.28224 | 0.28224 | 0.0 | 26.53 Comm | 0.04639 | 0.04639 | 0.04639 | 0.0 | 4.36 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.05 Other | | 0.07706 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 335 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285235 -2165.8732 -2165.8732 755.68265 -379.36153 537.69234 2108.7171 -2165.8732 0 1285300 -2165.8924 -2165.8924 20.011345 -46.05682 97.36226 8.7285947 -2165.8924 0 1285400 -2165.8932 -2165.8932 0.43642543 2.9215887 4.8969786 -6.509291 -2165.8932 0 1285500 -2165.8933 -2165.8933 9.4918226 11.758021 3.6083388 13.109108 -2165.8933 0 1285600 -2165.8933 -2165.8933 -3.7773723 -2.3644549 -8.3330067 -0.63465519 -2165.8933 0 1285700 -2165.8933 -2165.8933 -0.23336769 -0.050662848 -0.47350958 -0.17593065 -2165.8933 0 1285800 -2165.8933 -2165.8933 -0.01168026 0.020985771 -0.03318947 -0.022837082 -2165.8933 0 1285900 -2165.8933 -2165.8933 -0.00042293324 -0.00024145863 -0.0004139907 -0.00061335038 -2165.8933 0 1286000 -2165.8933 -2165.8933 0.00022311633 0.0005545912 -0.00015481549 0.00026957328 -2165.8933 0 1286100 -2165.8933 -2165.8933 2.6566418e-07 3.5201767e-07 1.8612204e-07 2.5885284e-07 -2165.8933 0 1286119 -2165.8933 -2165.8933 -1.7253329e-07 3.0483282e-07 -4.3051355e-07 -3.9191914e-07 -2165.8933 0 Loop time of 1.32004 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.87317644 -2165.89325301 -2165.89325301 Force two-norm initial, final = 8.42651 2.85702e-09 Force max component initial, final = 7.90866 1.61488e-09 Final line search alpha, max atom move = 1 1.61488e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90937 | 0.90937 | 0.90937 | 0.0 | 68.89 Neigh | 0.24865 | 0.24865 | 0.24865 | 0.0 | 18.84 Comm | 0.0549 | 0.0549 | 0.0549 | 0.0 | 4.16 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1061 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 296 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286119 -2165.5451 -2165.5451 467.00132 -290.66162 327.95228 1363.7133 -2165.5451 0 1286200 -2165.5535 -2165.5535 -4.750089 -11.090212 -0.31621227 -2.8438425 -2165.5535 0 1286300 -2165.5536 -2165.5536 7.1548805 15.806906 -3.9043574 9.5620931 -2165.5536 0 1286400 -2165.5536 -2165.5536 -3.0465909 -8.5827185 3.6481661 -4.2052204 -2165.5536 0 1286500 -2165.5536 -2165.5536 -0.55761203 -0.81823586 -0.71543193 -0.13916831 -2165.5536 0 1286600 -2165.5536 -2165.5536 0.035426364 0.0083722628 0.014523767 0.083383064 -2165.5536 0 1286700 -2165.5536 -2165.5536 0.22974369 0.79977764 0.12394457 -0.23449114 -2165.5536 0 1286800 -2165.5536 -2165.5536 0.10066015 -0.0071431887 0.029395865 0.27972777 -2165.5536 0 1286900 -2165.5536 -2165.5536 0.0066669836 -0.0094731956 -0.0038766833 0.03335083 -2165.5536 0 1287000 -2165.5536 -2165.5536 -0.0026294158 0.0053424439 -0.0056080246 -0.0076226667 -2165.5536 0 1287100 -2165.5536 -2165.5536 -3.8476365e-06 -0.00010172643 -0.00015354743 0.00024373095 -2165.5536 0 1287200 -2165.5536 -2165.5536 4.9085657e-07 -1.9283565e-06 2.6098043e-06 7.9112196e-07 -2165.5536 0 1287300 -2165.5536 -2165.5536 4.8880237e-07 2.7162429e-07 7.4064132e-07 4.541415e-07 -2165.5536 0 1287376 -2165.5536 -2165.5536 4.0979829e-07 1.0661489e-07 6.1505567e-07 5.0772431e-07 -2165.5536 0 Loop time of 1.78778 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.54507737 -2165.55364999 -2165.55364999 Force two-norm initial, final = 5.4651 3.0352e-09 Force max component initial, final = 5.11549 2.3074e-09 Final line search alpha, max atom move = 1 2.3074e-09 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 72.15 Neigh | 0.27338 | 0.27338 | 0.27338 | 0.0 | 15.29 Comm | 0.072458 | 0.072458 | 0.072458 | 0.0 | 4.05 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.07 Other | | 0.1506 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 322 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287376 -2165.3985 -2165.3985 221.97883 -108.98502 149.48056 625.44095 -2165.3985 0 1287400 -2165.4 -2165.4 -12.200377 -5.3001857 -16.597776 -14.703168 -2165.4 0 1287500 -2165.4002 -2165.4002 0.69175009 5.1031102 4.6291346 -7.6569945 -2165.4002 0 1287600 -2165.4003 -2165.4003 -0.22908333 1.614619 -1.0419633 -1.2599056 -2165.4003 0 1287700 -2165.4003 -2165.4003 0.215923 0.55289041 0.49178881 -0.39691022 -2165.4003 0 1287800 -2165.4003 -2165.4003 0.003293371 0.055367376 -0.14022785 0.094740585 -2165.4003 0 1287900 -2165.4003 -2165.4003 0.0034539394 -0.044218761 0.044976283 0.0096042966 -2165.4003 0 1288000 -2165.4003 -2165.4003 -0.0035023221 0.01469475 -0.049762547 0.02456083 -2165.4003 0 1288037 -2165.4003 -2165.4003 -0.031693061 -0.078943298 0.011803178 -0.027939062 -2165.4003 0 Loop time of 0.999588 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.39845068 -2165.4002595 -2165.4002595 Force two-norm initial, final = 2.48848 0.000347502 Force max component initial, final = 2.3464 0.000296182 Final line search alpha, max atom move = 1 0.000296182 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6794 | 0.6794 | 0.6794 | 0.0 | 67.97 Neigh | 0.19832 | 0.19832 | 0.19832 | 0.0 | 19.84 Comm | 0.042008 | 0.042008 | 0.042008 | 0.0 | 4.20 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.07905 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 236 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288037 -2165.4336 -2165.4336 -44.124822 23.380768 -29.018825 -126.73641 -2165.4336 0 1288100 -2165.4336 -2165.4336 0.89846014 -0.81513736 2.3267942 1.1837236 -2165.4336 0 1288200 -2165.4336 -2165.4336 0.19874724 2.6745575 -1.1210518 -0.95726394 -2165.4336 0 1288300 -2165.4336 -2165.4336 0.1346652 0.072769289 -0.086146663 0.41737298 -2165.4336 0 1288400 -2165.4336 -2165.4336 0.046264037 0.18485904 0.40373071 -0.44979764 -2165.4336 0 1288498 -2165.4336 -2165.4336 0.00042196975 0.00046378019 0.00023499059 0.00056713848 -2165.4336 0 Loop time of 0.623354 on 1 procs for 461 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 = -2165.43356108 -2165.43363456 -2165.43363456 Force two-norm initial, final = 0.503673 1.54604e-05 Force max component initial, final = 0.47549 3.82294e-06 Final line search alpha, max atom move = 1 3.82294e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 75.71 Neigh | 0.071887 | 0.071887 | 0.071887 | 0.0 | 11.53 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 3.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.07 Other | | 0.05458 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288498 -2165.6514 -2165.6514 -298.96779 163.99234 -194.12315 -866.77257 -2165.6514 0 1288500 -2165.6516 -2165.6516 -79.936186 -104.66984 -105.01956 -30.119165 -2165.6516 0 1288600 -2165.6549 -2165.6549 -2.6128037 0.94863972 -6.2028677 -2.5841832 -2165.6549 0 1288700 -2165.6549 -2165.6549 -1.2900163 -0.83986349 -1.5042197 -1.5259658 -2165.6549 0 1288800 -2165.6549 -2165.6549 -0.61999536 0.2247672 -0.12034827 -1.964405 -2165.6549 0 1288900 -2165.6549 -2165.6549 -0.17862086 -0.74180564 0.35932572 -0.15338265 -2165.6549 0 1288964 -2165.6549 -2165.6549 0.0082845826 0.00082139753 0.0073060826 0.016726268 -2165.6549 0 Loop time of 0.77471 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 = -2165.65144865 -2165.65494652 -2165.65494652 Force two-norm initial, final = 3.44437 0.000175451 Force max component initial, final = 3.25192 6.27535e-05 Final line search alpha, max atom move = 1 6.27535e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4748 | 0.4748 | 0.4748 | 0.0 | 61.29 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 26.99 Comm | 0.03471 | 0.03471 | 0.03471 | 0.0 | 4.48 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.06 Other | | 0.05555 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 250 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288964 -2166.0496 -2166.0496 -536.49724 309.59955 -378.06266 -1541.0286 -2166.0496 0 1289000 -2166.0605 -2166.0605 -20.249351 21.856745 -21.130355 -61.474443 -2166.0605 0 1289100 -2166.0612 -2166.0612 -5.714774 13.326836 -18.978111 -11.493048 -2166.0612 0 1289200 -2166.0612 -2166.0612 -2.2001577 -9.6949615 8.7428569 -5.6483686 -2166.0612 0 1289300 -2166.0612 -2166.0612 2.0640149 -2.1498972 10.298052 -1.9561098 -2166.0612 0 1289400 -2166.0612 -2166.0612 0.029637819 0.32724006 -0.20831901 -0.030007588 -2166.0612 0 1289500 -2166.0612 -2166.0612 -0.19078095 -0.27742263 -0.44766434 0.15274412 -2166.0612 0 1289600 -2166.0612 -2166.0612 -0.036793475 -0.11017258 -0.042552588 0.042344745 -2166.0612 0 1289697 -2166.0612 -2166.0612 0.012149798 0.029237505 0.01100149 -0.0037896002 -2166.0612 0 Loop time of 1.12951 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.04963462 -2166.06119453 -2166.06119453 Force two-norm initial, final = 6.16673 0.000126199 Force max component initial, final = 5.78112 0.000109665 Final line search alpha, max atom move = 1 0.000109665 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75022 | 0.75022 | 0.75022 | 0.0 | 66.42 Neigh | 0.24244 | 0.24244 | 0.24244 | 0.0 | 21.46 Comm | 0.048237 | 0.048237 | 0.048237 | 0.0 | 4.27 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.06 Other | | 0.08781 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 285 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289697 -2166.618 -2166.618 -761.30271 422.446 -540.18103 -2166.1731 -2166.618 0 1289700 -2166.6195 -2166.6195 219.48173 -554.58704 340.81348 872.21875 -2166.6195 0 1289800 -2166.641 -2166.641 -28.399101 -79.279883 -53.356042 47.438622 -2166.641 0 1289900 -2166.6413 -2166.6413 -24.725876 -28.751343 -41.138247 -4.2880358 -2166.6413 0 1290000 -2166.6413 -2166.6413 2.9977969 8.250195 3.2205357 -2.4773399 -2166.6413 0 1290100 -2166.6413 -2166.6413 -2.2981036 -6.8444733 -2.182263 2.1324255 -2166.6413 0 1290189 -2166.6413 -2166.6413 0.16477229 0.14936558 0.17796852 0.16698278 -2166.6413 0 Loop time of 0.932515 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 = -2166.6179683 -2166.64130049 -2166.64130049 Force two-norm initial, final = 8.66729 0.00156029 Force max component initial, final = 8.12519 0.000667435 Final line search alpha, max atom move = 1 0.000667435 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50561 | 0.50561 | 0.50561 | 0.0 | 54.22 Neigh | 0.32298 | 0.32298 | 0.32298 | 0.0 | 34.64 Comm | 0.043357 | 0.043357 | 0.043357 | 0.0 | 4.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.06001 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 386 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290189 -2167.3373 -2167.3373 -946.36203 555.0453 -704.56126 -2689.5701 -2167.3373 0 1290200 -2167.364 -2167.364 274.12239 -754.4453 -118.6854 1695.4979 -2167.364 0 1290300 -2167.3738 -2167.3738 35.480851 5.7555631 21.350187 79.336804 -2167.3738 0 1290400 -2167.3741 -2167.3741 -1.9395614 -3.1552621 -15.81229 13.148868 -2167.3741 0 1290500 -2167.3742 -2167.3742 -0.41420168 -1.0641694 -1.0212885 0.84285286 -2167.3742 0 1290600 -2167.3742 -2167.3742 0.15352158 1.4010014 -1.2974998 0.35706312 -2167.3742 0 1290657 -2167.3742 -2167.3742 -0.096688079 -0.011113899 -0.23837523 -0.040575109 -2167.3742 0 Loop time of 0.891996 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.33732816 -2167.37415851 -2167.37415851 Force two-norm initial, final = 10.8134 0.00142619 Force max component initial, final = 10.0864 0.000893769 Final line search alpha, max atom move = 1 0.000893769 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 53.49 Neigh | 0.31602 | 0.31602 | 0.31602 | 0.0 | 35.43 Comm | 0.04159 | 0.04159 | 0.04159 | 0.0 | 4.66 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.05 Other | | 0.05675 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 379 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290657 -2168.1722 -2168.1722 -1080.2735 677.20946 -865.22573 -3052.8043 -2168.1722 0 1290700 -2168.2178 -2168.2178 -27.813026 -13.261294 -31.651764 -38.52602 -2168.2178 0 1290800 -2168.2206 -2168.2206 13.791183 14.133068 16.589013 10.651468 -2168.2206 0 1290900 -2168.2207 -2168.2207 2.6482428 5.6820347 -0.47850359 2.7411972 -2168.2207 0 1291000 -2168.2207 -2168.2207 -3.8664027 -2.4880333 -8.7660488 -0.34512599 -2168.2207 0 1291100 -2168.2207 -2168.2207 0.80375237 -1.1161606 2.7343317 0.79308597 -2168.2207 0 1291200 -2168.2207 -2168.2207 0.10260195 0.19087381 0.072930921 0.044001101 -2168.2207 0 1291300 -2168.2207 -2168.2207 -0.041362279 -0.043817238 -0.038164867 -0.042104733 -2168.2207 0 1291400 -2168.2207 -2168.2207 -0.0007808631 -0.0008015085 -0.00058536686 -0.00095571394 -2168.2207 0 1291500 -2168.2207 -2168.2207 2.2102592e-07 6.8418861e-06 2.0033208e-06 -8.1821292e-06 -2168.2207 0 1291600 -2168.2207 -2168.2207 3.6100193e-08 3.4322565e-08 1.0957712e-07 -3.5599106e-08 -2168.2207 0 1291613 -2168.2207 -2168.2207 -1.5226016e-08 4.3282514e-09 -5.510593e-08 5.099629e-09 -2168.2207 0 Loop time of 1.49589 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.17217093 -2168.22072405 -2168.22072405 Force two-norm initial, final = 12.3712 2.31975e-10 Force max component initial, final = 11.4458 2.06562e-10 Final line search alpha, max atom move = 1 2.06562e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97596 | 0.97596 | 0.97596 | 0.0 | 65.24 Neigh | 0.33981 | 0.33981 | 0.33981 | 0.0 | 22.72 Comm | 0.064217 | 0.064217 | 0.064217 | 0.0 | 4.29 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.1148 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 400 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291613 -2169.0547 -2169.0547 -1111.7453 824.21274 -1004.4803 -3154.9684 -2169.0547 0 1291700 -2169.1059 -2169.1059 126.84008 254.82909 -316.75369 442.44484 -2169.1059 0 1291800 -2169.1072 -2169.1072 2.0789162 1.6072697 -0.76502598 5.3945049 -2169.1072 0 1291900 -2169.1073 -2169.1073 -18.417845 -41.149551 14.418718 -28.522701 -2169.1073 0 1292000 -2169.1073 -2169.1073 -1.7729567 -1.687069 -1.2678661 -2.363935 -2169.1073 0 1292100 -2169.1073 -2169.1073 -0.18800347 -0.079563912 -0.36585438 -0.11859213 -2169.1073 0 1292200 -2169.1073 -2169.1073 0.062021916 0.065199015 0.064139405 0.056727329 -2169.1073 0 1292300 -2169.1073 -2169.1073 0.018331508 0.028036069 -0.0097052573 0.036663712 -2169.1073 0 1292379 -2169.1073 -2169.1073 0.011914084 0.038234892 -0.014656537 0.012163898 -2169.1073 0 Loop time of 1.20069 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 = -2169.05465449 -2169.1072884 -2169.1072884 Force two-norm initial, final = 13.0025 0.000162442 Force max component initial, final = 11.8255 0.00014325 Final line search alpha, max atom move = 1 0.00014325 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79045 | 0.79045 | 0.79045 | 0.0 | 65.83 Neigh | 0.26489 | 0.26489 | 0.26489 | 0.0 | 22.06 Comm | 0.051109 | 0.051109 | 0.051109 | 0.0 | 4.26 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.09343 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 313 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292379 -2169.8683 -2169.8683 -1020.898 948.54015 -1111.8638 -2899.3703 -2169.8683 0 1292400 -2169.9068 -2169.9068 137.391 362.33963 197.7316 -147.89824 -2169.9068 0 1292500 -2169.9118 -2169.9118 -92.102635 -101.65919 -82.45412 -92.194596 -2169.9118 0 1292600 -2169.9124 -2169.9124 -0.22023159 -0.14818668 -10.038963 9.5264547 -2169.9124 0 1292700 -2169.9124 -2169.9124 -0.50116786 -0.5537165 -0.95660256 0.0068154743 -2169.9124 0 1292800 -2169.9124 -2169.9124 -1.7608081 -3.1407099 -0.33343228 -1.808282 -2169.9124 0 1292900 -2169.9124 -2169.9124 -0.051193708 -0.13282658 0.25104906 -0.27180361 -2169.9124 0 1293000 -2169.9124 -2169.9124 2.025128 2.3825242 -0.88126078 4.5741206 -2169.9124 0 1293100 -2169.9124 -2169.9124 0.19688538 0.15118779 -0.13259934 0.5720677 -2169.9124 0 1293200 -2169.9124 -2169.9124 0.0041206903 0.0054630176 0.0018410218 0.0050580316 -2169.9124 0 1293300 -2169.9124 -2169.9124 0.0062426095 0.014119568 0.0075105914 -0.0029023305 -2169.9124 0 1293400 -2169.9124 -2169.9124 0.0028430968 0.0032546497 0.0084090641 -0.0031344235 -2169.9124 0 1293485 -2169.9124 -2169.9124 -3.2316638e-06 4.3136522e-06 5.7231175e-06 -1.9731761e-05 -2169.9124 0 Loop time of 1.66127 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.86832029 -2169.91244837 -2169.91244837 Force two-norm initial, final = 12.3538 2.54348e-07 Force max component initial, final = 10.8644 7.39429e-08 Final line search alpha, max atom move = 1 7.39429e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 67.85 Neigh | 0.33154 | 0.33154 | 0.33154 | 0.0 | 19.96 Comm | 0.06986 | 0.06986 | 0.06986 | 0.0 | 4.21 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.06 Other | | 0.1315 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48462 ave 48462 max 48462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48462 Ave neighs/atom = 417.776 Neighbor list builds = 398 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293485 -2170.4431 -2170.4431 -686.98769 1074.5859 -1151.2616 -1984.2873 -2170.4431 0 1293500 -2170.4589 -2170.4589 186.63764 214.39023 -29.974507 375.49719 -2170.4589 0 1293600 -2170.4644 -2170.4644 42.400959 -158.15291 121.4632 163.8926 -2170.4644 0 1293700 -2170.4647 -2170.4647 -22.015571 -31.805341 -12.750042 -21.491331 -2170.4647 0 1293800 -2170.4647 -2170.4647 -0.0060475359 0.79394641 0.79460136 -1.6066904 -2170.4647 0 1293900 -2170.4647 -2170.4647 -1.6915463 4.8734571 6.1928311 -16.140927 -2170.4647 0 1294000 -2170.4647 -2170.4647 -0.18809427 -0.32384104 -0.05315743 -0.18728434 -2170.4647 0 1294100 -2170.4647 -2170.4647 -0.2479284 0.29131513 -0.8411431 -0.19395724 -2170.4647 0 1294200 -2170.4647 -2170.4647 -0.051969008 -0.067237132 0.22275426 -0.31142415 -2170.4647 0 1294300 -2170.4647 -2170.4647 0.00096311478 0.0038798796 -0.0017959517 0.00080541644 -2170.4647 0 1294400 -2170.4647 -2170.4647 0.00025931054 -0.0011873721 -0.0069688619 0.0089341657 -2170.4647 0 1294500 -2170.4647 -2170.4647 -0.0015112307 -0.0031376122 0.001106615 -0.0025026948 -2170.4647 0 1294541 -2170.4647 -2170.4647 -5.429796e-07 1.9243934e-05 4.0108963e-06 -2.488377e-05 -2170.4647 0 Loop time of 1.56558 on 1 procs for 1056 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 = -2170.44307062 -2170.46468192 -2170.46468192 Force two-norm initial, final = 9.60808 1.42057e-06 Force max component initial, final = 7.43359 3.12555e-07 Final line search alpha, max atom move = 1 3.12555e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 68.50 Neigh | 0.30025 | 0.30025 | 0.30025 | 0.0 | 19.18 Comm | 0.065744 | 0.065744 | 0.065744 | 0.0 | 4.20 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.126 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48486 ave 48486 max 48486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48486 Ave neighs/atom = 417.983 Neighbor list builds = 362 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294541 -2170.5719 -2170.5719 -107.63349 1158.3432 -1094.5302 -386.71348 -2170.5719 0 1294600 -2170.5736 -2170.5736 -0.65283882 -4.5379298 0.66606283 1.9133505 -2170.5736 0 1294700 -2170.5737 -2170.5737 0.74790701 -0.64171881 2.3807604 0.50467947 -2170.5737 0 1294800 -2170.5737 -2170.5737 -0.93039649 -0.7554754 -0.77806058 -1.2576535 -2170.5737 0 1294900 -2170.5737 -2170.5737 -0.010687382 -0.05112927 -0.030778517 0.049845642 -2170.5737 0 1295000 -2170.5737 -2170.5737 0.0063341652 0.0059249926 0.0037067886 0.0093707145 -2170.5737 0 1295100 -2170.5737 -2170.5737 0.00091135924 0.0026210382 -0.0011610159 0.0012740554 -2170.5737 0 1295200 -2170.5737 -2170.5737 1.750656e-05 7.7255952e-05 1.3487049e-05 -3.8223322e-05 -2170.5737 0 1295300 -2170.5737 -2170.5737 -1.6111552e-06 -1.5802671e-06 -1.6733825e-06 -1.5798161e-06 -2170.5737 0 1295379 -2170.5737 -2170.5737 -4.2951612e-09 1.1563781e-08 -1.9709766e-08 -4.7394986e-09 -2170.5737 0 Loop time of 1.20738 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.5719405 -2170.57368731 -2170.57368731 Force two-norm initial, final = 6.15115 1.56509e-10 Force max component initial, final = 4.33871 7.38369e-11 Final line search alpha, max atom move = 1 7.38369e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86183 | 0.86183 | 0.86183 | 0.0 | 71.38 Neigh | 0.19423 | 0.19423 | 0.19423 | 0.0 | 16.09 Comm | 0.049634 | 0.049634 | 0.049634 | 0.0 | 4.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.1007 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 232 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295379 -2170.0976 -2170.0976 634.881 1140.0009 -936.14468 1700.7867 -2170.0976 0 1295400 -2170.11 -2170.11 -106.6958 57.631855 -202.37185 -175.34739 -2170.11 0 1295500 -2170.1122 -2170.1122 10.141251 -38.612378 3.8686326 65.167498 -2170.1122 0 1295600 -2170.1122 -2170.1122 -1.3110414 -0.61794605 0.1784118 -3.4935899 -2170.1122 0 1295700 -2170.1122 -2170.1122 0.16880562 -0.44720719 -1.4806647 2.4342888 -2170.1122 0 1295800 -2170.1122 -2170.1122 -0.28970825 0.64545824 -0.73225277 -0.78233023 -2170.1122 0 1295900 -2170.1122 -2170.1122 -0.80959573 -0.59644561 -1.4610605 -0.37128102 -2170.1122 0 1296000 -2170.1122 -2170.1122 0.0024327244 -0.074904078 -0.01020016 0.092402412 -2170.1122 0 1296100 -2170.1122 -2170.1122 0.073118146 0.052857707 0.081651326 0.084845407 -2170.1122 0 1296147 -2170.1122 -2170.1122 0.0011261387 0.0009870423 0.0011798342 0.0012115397 -2170.1122 0 Loop time of 1.15072 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.09757601 -2170.11220856 -2170.11220856 Force two-norm initial, final = 8.53112 2.77524e-05 Force max component initial, final = 6.37033 5.91342e-06 Final line search alpha, max atom move = 1 5.91342e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78456 | 0.78456 | 0.78456 | 0.0 | 68.18 Neigh | 0.22475 | 0.22475 | 0.22475 | 0.0 | 19.53 Comm | 0.048878 | 0.048878 | 0.048878 | 0.0 | 4.25 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.09165 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 272 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296147 -2169.0221 -2169.0221 1434.3748 1002.7295 -693.31015 3993.705 -2169.0221 0 1296200 -2169.0925 -2169.0925 -36.550362 -31.893266 -31.082466 -46.675353 -2169.0925 0 1296300 -2169.0956 -2169.0956 11.102185 -22.934187 10.651802 45.588941 -2169.0956 0 1296400 -2169.0957 -2169.0957 -2.2150542 -1.9098757 -0.65463753 -4.0806493 -2169.0957 0 1296500 -2169.0957 -2169.0957 8.6013029 12.935087 10.0998 2.7690217 -2169.0957 0 1296600 -2169.0957 -2169.0957 1.9129291 2.894315 2.4360377 0.40843456 -2169.0957 0 1296700 -2169.0957 -2169.0957 -0.53204895 -0.53216785 0.078380152 -1.1423592 -2169.0957 0 1296800 -2169.0957 -2169.0957 -0.32938896 -0.18938355 0.10063629 -0.89941963 -2169.0957 0 1296900 -2169.0957 -2169.0957 -0.0023669535 -0.15318095 0.15789626 -0.011816161 -2169.0957 0 1297000 -2169.0957 -2169.0957 0.054415615 0.10978442 0.057056861 -0.0035944356 -2169.0957 0 1297100 -2169.0957 -2169.0957 0.0038802402 0.0064840697 0.0020690828 0.003087568 -2169.0957 0 1297200 -2169.0957 -2169.0957 -3.8689803e-05 8.8969066e-05 -0.00014741698 -5.7621492e-05 -2169.0957 0 1297281 -2169.0957 -2169.0957 2.9531707e-08 3.1236958e-07 1.6906861e-07 -3.9284307e-07 -2169.0957 0 Loop time of 1.72492 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.02205066 -2169.09571291 -2169.09571291 Force two-norm initial, final = 15.9317 2.03069e-09 Force max component initial, final = 14.9606 1.47149e-09 Final line search alpha, max atom move = 1 1.47149e-09 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 67.52 Neigh | 0.35063 | 0.35063 | 0.35063 | 0.0 | 20.33 Comm | 0.072174 | 0.072174 | 0.072174 | 0.0 | 4.18 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1361 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 420 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297281 -2167.5276 -2167.5276 2083.8368 779.74711 -429.60116 5901.3644 -2167.5276 0 1297300 -2167.6559 -2167.6559 30.60708 -102.53995 39.854934 154.50625 -2167.6559 0 1297400 -2167.678 -2167.678 -11.57065 -82.944912 -44.893521 93.126482 -2167.678 0 1297500 -2167.6785 -2167.6785 -9.7726464 10.915077 -15.440926 -24.792091 -2167.6785 0 1297600 -2167.6786 -2167.6786 -0.58354913 2.0297805 8.9822645 -12.762692 -2167.6786 0 1297700 -2167.6786 -2167.6786 0.087251167 -0.21636766 0.32239395 0.15572721 -2167.6786 0 1297800 -2167.6786 -2167.6786 -0.21516076 0.15097248 -0.88375602 0.087301247 -2167.6786 0 1297900 -2167.6786 -2167.6786 0.22146461 0.40966109 0.10515444 0.14957828 -2167.6786 0 1298000 -2167.6786 -2167.6786 -0.062531237 -0.059280821 -0.056167352 -0.072145536 -2167.6786 0 1298100 -2167.6786 -2167.6786 -0.032726514 0.14271041 -0.082315622 -0.15857433 -2167.6786 0 1298200 -2167.6786 -2167.6786 -0.07501239 -0.059882099 -0.14494355 -0.020211519 -2167.6786 0 1298300 -2167.6786 -2167.6786 -0.12661214 -0.042659066 -0.10675917 -0.23041819 -2167.6786 0 1298400 -2167.6786 -2167.6786 -0.0063514281 0.1241429 -0.018385745 -0.12481144 -2167.6786 0 1298500 -2167.6786 -2167.6786 0.035637645 0.050147903 0.024703517 0.032061516 -2167.6786 0 1298600 -2167.6786 -2167.6786 -0.0027169005 -0.0018561266 -0.0056990063 -0.00059556851 -2167.6786 0 1298626 -2167.6786 -2167.6786 -0.0082635332 -0.010742128 -0.00025805455 -0.013790417 -2167.6786 0 Loop time of 1.88864 on 1 procs for 1345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.52760652 -2167.67856374 -2167.67856374 Force two-norm initial, final = 22.7951 6.8112e-05 Force max component initial, final = 22.1136 5.16705e-05 Final line search alpha, max atom move = 1 5.16705e-05 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3639 | 1.3639 | 1.3639 | 0.0 | 72.21 Neigh | 0.28978 | 0.28978 | 0.28978 | 0.0 | 15.34 Comm | 0.076069 | 0.076069 | 0.076069 | 0.0 | 4.03 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.06 Other | | 0.1574 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 352 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298626 -2165.8612 -2165.8612 2410.1725 449.25361 -225.8185 7007.0824 -2165.8612 0 1298700 -2166.0571 -2166.0571 259.76193 491.86004 -545.03142 832.45717 -2166.0571 0 1298800 -2166.0649 -2166.0649 -110.48614 -105.72899 -164.21781 -61.511606 -2166.0649 0 1298900 -2166.0649 -2166.0649 -2.501802 5.1738467 -5.3649425 -7.3143102 -2166.0649 0 1299000 -2166.065 -2166.065 -0.55831093 -0.8369761 -0.073687663 -0.76426902 -2166.065 0 1299100 -2166.065 -2166.065 0.077687896 1.2209445 -0.88989113 -0.097989733 -2166.065 0 1299200 -2166.065 -2166.065 -0.0037126033 -0.14420196 -0.17764181 0.31070595 -2166.065 0 1299300 -2166.065 -2166.065 -0.028115654 0.11362055 -0.033089989 -0.16487752 -2166.065 0 1299400 -2166.065 -2166.065 0.0084656416 0.058834897 0.075923976 -0.10936195 -2166.065 0 1299500 -2166.065 -2166.065 0.01031556 0.011862151 -0.014836673 0.033921203 -2166.065 0 1299600 -2166.065 -2166.065 -0.0039823403 -0.0022521587 0.017192376 -0.026887239 -2166.065 0 1299700 -2166.065 -2166.065 -0.0031029534 0.007209462 -0.023029533 0.006511211 -2166.065 0 1299800 -2166.065 -2166.065 -8.1740584e-06 2.7140588e-05 -5.1912936e-05 2.5017298e-07 -2166.065 0 1299900 -2166.065 -2166.065 -5.013348e-08 -8.2400535e-08 -7.4675534e-08 6.6756303e-09 -2166.065 0 1299928 -2166.065 -2166.065 -3.8388871e-08 -2.9470414e-07 -4.0454434e-07 5.8408187e-07 -2166.065 0 Loop time of 1.87735 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.86116903 -2166.06497394 -2166.06497394 Force two-norm initial, final = 26.8421 2.90403e-09 Force max component initial, final = 26.269 2.18948e-09 Final line search alpha, max atom move = 1 2.18948e-09 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3149 | 1.3149 | 1.3149 | 0.0 | 70.04 Neigh | 0.33096 | 0.33096 | 0.33096 | 0.0 | 17.63 Comm | 0.077612 | 0.077612 | 0.077612 | 0.0 | 4.13 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.1525 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 400 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299928 -2164.2076 -2164.2076 2483.9095 155.9129 -81.247554 7377.0631 -2164.2076 0 1300000 -2164.4207 -2164.4207 27.061685 9.4205398 183.52082 -111.7563 -2164.4207 0 1300100 -2164.4262 -2164.4262 -7.1255677 -7.7166053 -16.812668 3.1525699 -2164.4262 0 1300200 -2164.4265 -2164.4265 -0.75059988 -0.93031705 -1.0329609 -0.28852165 -2164.4265 0 1300300 -2164.4265 -2164.4265 -4.7134735 -5.7563539 -2.0683902 -6.3156765 -2164.4265 0 1300400 -2164.4265 -2164.4265 -0.047985587 -0.03778322 -0.11613789 0.0099643456 -2164.4265 0 1300500 -2164.4265 -2164.4265 1.2578092 2.1862193 1.5484972 0.038711242 -2164.4265 0 1300600 -2164.4265 -2164.4265 0.021069327 0.11732392 -0.11039748 0.056281541 -2164.4265 0 1300700 -2164.4265 -2164.4265 -0.10098964 -0.13702612 -0.19052787 0.024585055 -2164.4265 0 1300800 -2164.4265 -2164.4265 -0.013048974 -0.016842645 -0.00056390672 -0.021740371 -2164.4265 0 1300805 -2164.4265 -2164.4265 -0.0023179367 -0.013897258 0.0014544757 0.0054889718 -2164.4265 0 Loop time of 1.37397 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.20762856 -2164.42650398 -2164.42650398 Force two-norm initial, final = 28.1959 8.79119e-05 Force max component initial, final = 27.6709 5.21641e-05 Final line search alpha, max atom move = 1 5.21641e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88633 | 0.88633 | 0.88633 | 0.0 | 64.51 Neigh | 0.32306 | 0.32306 | 0.32306 | 0.0 | 23.51 Comm | 0.059653 | 0.059653 | 0.059653 | 0.0 | 4.34 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.1039 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 394 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300805 -2162.6742 -2162.6742 2363.9027 -60.169746 -20.217229 7172.0951 -2162.6742 0 1300900 -2162.8747 -2162.8747 3.5073591 -62.758926 40.52718 32.753824 -2162.8747 0 1301000 -2162.8776 -2162.8776 -8.1664988 -12.122807 -3.9155311 -8.4611586 -2162.8776 0 1301100 -2162.8778 -2162.8778 -1.0163071 -1.7281849 -1.0576722 -0.26306433 -2162.8778 0 1301200 -2162.8778 -2162.8778 -1.0643363 -1.5610941 0.31101067 -1.9429254 -2162.8778 0 1301300 -2162.8778 -2162.8778 0.47031426 -1.9892562 1.6376803 1.7625187 -2162.8778 0 1301400 -2162.8778 -2162.8778 0.06831016 -1.04479 2.5903208 -1.3406003 -2162.8778 0 1301500 -2162.8778 -2162.8778 0.10949213 -0.39815841 1.0044723 -0.27783751 -2162.8778 0 1301543 -2162.8778 -2162.8778 -0.052470768 -0.081189313 -0.074102002 -0.0021209904 -2162.8778 0 Loop time of 1.23369 on 1 procs for 738 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.67416519 -2162.8778069 -2162.8778069 Force two-norm initial, final = 27.4065 0.000442417 Force max component initial, final = 26.9176 0.00030492 Final line search alpha, max atom move = 1 0.00030492 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74507 | 0.74507 | 0.74507 | 0.0 | 60.39 Neigh | 0.34511 | 0.34511 | 0.34511 | 0.0 | 27.97 Comm | 0.055122 | 0.055122 | 0.055122 | 0.0 | 4.47 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.05 Other | | 0.08763 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 418 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301543 -2161.3064 -2161.3064 2160.0442 -196.26289 51.009874 6625.3858 -2161.3064 0 1301600 -2161.4734 -2161.4734 533.09878 365.314 699.12845 534.85388 -2161.4734 0 1301700 -2161.4787 -2161.4787 -2.1605707 -2.5814613 -2.9160274 -0.98422334 -2161.4787 0 1301800 -2161.4788 -2161.4788 1.7318255 3.8222446 0.61307423 0.76015771 -2161.4788 0 1301900 -2161.4788 -2161.4788 0.43573706 0.95001921 0.013923205 0.34326877 -2161.4788 0 1302000 -2161.4788 -2161.4788 0.50467256 1.7949269 -0.33875196 0.057842696 -2161.4788 0 1302100 -2161.4788 -2161.4788 -0.24285064 -0.91576455 -0.039033656 0.22624627 -2161.4788 0 1302200 -2161.4788 -2161.4788 -0.040312078 0.0063124457 -0.048371748 -0.078876933 -2161.4788 0 1302240 -2161.4788 -2161.4788 -0.099928987 -0.066473776 0.0028723505 -0.23618553 -2161.4788 0 Loop time of 1.21047 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 = -2161.3064061 -2161.47882815 -2161.47882815 Force two-norm initial, final = 25.3281 0.000938408 Force max component initial, final = 24.88 0.000886912 Final line search alpha, max atom move = 1 0.000886912 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71027 | 0.71027 | 0.71027 | 0.0 | 58.68 Neigh | 0.36025 | 0.36025 | 0.36025 | 0.0 | 29.76 Comm | 0.054851 | 0.054851 | 0.054851 | 0.0 | 4.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.08431 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 432 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302240 -2161.7991 -2161.7991 -448.43661 -102.81681 144.78196 -1387.275 -2161.7991 0 1302300 -2161.8076 -2161.8076 -31.02894 -54.634941 -64.018833 25.566956 -2161.8076 0 1302400 -2161.808 -2161.808 -28.892707 -27.264944 -7.6583344 -51.754843 -2161.808 0 1302500 -2161.808 -2161.808 1.2210107 3.3826555 4.019345 -3.7389684 -2161.808 0 1302600 -2161.808 -2161.808 -0.068530105 0.037519285 0.3057977 -0.5489073 -2161.808 0 1302700 -2161.808 -2161.808 -0.59182449 -1.4381697 0.97691686 -1.3142206 -2161.808 0 1302800 -2161.808 -2161.808 -0.19015935 -0.12383977 -0.58492173 0.13828344 -2161.808 0 1302887 -2161.808 -2161.808 -0.013608213 -0.049139178 0.063131877 -0.054817339 -2161.808 0 Loop time of 1.05732 on 1 procs for 647 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 = -2161.79910474 -2161.80804498 -2161.80804498 Force two-norm initial, final = 5.34336 0.00047522 Force max component initial, final = 5.21243 0.000237172 Final line search alpha, max atom move = 1 0.000237172 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 61.97 Neigh | 0.27811 | 0.27811 | 0.27811 | 0.0 | 26.30 Comm | 0.046566 | 0.046566 | 0.046566 | 0.0 | 4.40 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.07672 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 336 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302887 -2160.4517 -2160.4517 1910.7562 -250.70231 96.171544 5886.7994 -2160.4517 0 1302900 -2160.56 -2160.56 26.229381 24.961538 -3.2885273 57.015132 -2160.56 0 1303000 -2160.586 -2160.586 -34.880368 -26.050717 -21.809297 -56.781089 -2160.586 0 1303100 -2160.587 -2160.587 0.93873766 -36.279677 -0.30108957 39.396979 -2160.587 0 1303200 -2160.5871 -2160.5871 -0.68939537 -2.854517 0.4790667 0.30726419 -2160.5871 0 1303300 -2160.5871 -2160.5871 -1.1535195 0.68600813 -3.9675141 -0.17905266 -2160.5871 0 1303400 -2160.5871 -2160.5871 0.24085516 0.2146742 0.22132985 0.28656144 -2160.5871 0 1303500 -2160.5871 -2160.5871 -0.044950953 -0.02682468 0.11346172 -0.2214899 -2160.5871 0 1303600 -2160.5871 -2160.5871 0.018572392 0.028111606 0.0095136413 0.018091929 -2160.5871 0 1303700 -2160.5871 -2160.5871 0.00064676877 0.0006460373 0.0019447271 -0.00065045809 -2160.5871 0 1303777 -2160.5871 -2160.5871 -2.5307048e-05 6.3063334e-05 -0.00011383936 -2.5145115e-05 -2160.5871 0 Loop time of 1.42895 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.45168292 -2160.58709883 -2160.58709883 Force two-norm initial, final = 22.5127 6.26562e-07 Force max component initial, final = 22.1156 4.27865e-07 Final line search alpha, max atom move = 1 4.27865e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9001 | 0.9001 | 0.9001 | 0.0 | 62.99 Neigh | 0.35945 | 0.35945 | 0.35945 | 0.0 | 25.16 Comm | 0.062679 | 0.062679 | 0.062679 | 0.0 | 4.39 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1057 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 434 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303777 -2159.4461 -2159.4461 1600.172 -335.46659 107.19413 5028.7883 -2159.4461 0 1303800 -2159.5323 -2159.5323 24.490833 137.97038 133.2562 -197.75408 -2159.5323 0 1303900 -2159.5459 -2159.5459 12.894941 25.205712 5.9319374 7.5471724 -2159.5459 0 1304000 -2159.5466 -2159.5466 1.0166714 2.4459885 -0.84896708 1.4529927 -2159.5466 0 1304100 -2159.5466 -2159.5466 0.19907115 0.43645024 -0.91171183 1.072475 -2159.5466 0 1304200 -2159.5466 -2159.5466 -0.028339697 -1.3937625 0.083993755 1.2247497 -2159.5466 0 1304300 -2159.5466 -2159.5466 -0.41304018 -0.097289721 -1.0125939 -0.1292369 -2159.5466 0 1304400 -2159.5466 -2159.5466 0.062669121 0.07699398 0.15423675 -0.043223369 -2159.5466 0 1304500 -2159.5466 -2159.5466 0.0574297 0.056101842 0.072765102 0.043422157 -2159.5466 0 1304600 -2159.5466 -2159.5466 0.01762731 -0.032463096 -0.065365816 0.15071084 -2159.5466 0 1304613 -2159.5466 -2159.5466 -0.083004383 -0.1108377 -0.073920726 -0.06425472 -2159.5466 0 Loop time of 1.28527 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.44610405 -2159.54658898 -2159.54658898 Force two-norm initial, final = 19.2645 0.000614635 Force max component initial, final = 18.9017 0.00041681 Final line search alpha, max atom move = 1 0.00041681 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84336 | 0.84336 | 0.84336 | 0.0 | 65.62 Neigh | 0.28766 | 0.28766 | 0.28766 | 0.0 | 22.38 Comm | 0.054841 | 0.054841 | 0.054841 | 0.0 | 4.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.09846 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 346 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304613 -2158.6147 -2158.6147 1325.9257 -311.86064 90.741631 4198.8962 -2158.6147 0 1304700 -2158.6841 -2158.6841 4.1318036 -2.7910742 7.3549404 7.8315445 -2158.6841 0 1304800 -2158.6853 -2158.6853 -8.1111747 -1.2233885 -22.101203 -1.0089329 -2158.6853 0 1304900 -2158.6853 -2158.6853 0.064489783 -2.1066273 0.29546474 2.004632 -2158.6853 0 1305000 -2158.6853 -2158.6853 -0.013504512 0.29543788 -0.166956 -0.16899542 -2158.6853 0 1305100 -2158.6853 -2158.6853 -0.32312303 -0.63537682 1.1990762 -1.5330684 -2158.6853 0 1305200 -2158.6853 -2158.6853 -0.050487283 -0.026820857 0.078616081 -0.20325707 -2158.6853 0 1305300 -2158.6853 -2158.6853 -0.019554668 -0.067153664 -0.027438157 0.035927817 -2158.6853 0 1305400 -2158.6853 -2158.6853 -0.026230709 -0.061260995 -0.0091166839 -0.0083144485 -2158.6853 0 1305500 -2158.6853 -2158.6853 -0.046430176 -0.10003771 0.02045624 -0.059709057 -2158.6853 0 1305600 -2158.6853 -2158.6853 0.0049713943 -0.0078394452 0.015859568 0.00689406 -2158.6853 0 1305700 -2158.6853 -2158.6853 -0.003656589 -0.002778902 -0.0035327855 -0.0046580794 -2158.6853 0 1305725 -2158.6853 -2158.6853 0.0029655631 0.0057224114 0.011020479 -0.0078462006 -2158.6853 0 Loop time of 1.62531 on 1 procs for 1112 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 = -2158.61473822 -2158.6853329 -2158.6853329 Force two-norm initial, final = 16.0945 5.8272e-05 Force max component initial, final = 15.7892 4.14544e-05 Final line search alpha, max atom move = 1 4.14544e-05 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 69.39 Neigh | 0.29898 | 0.29898 | 0.29898 | 0.0 | 18.40 Comm | 0.066754 | 0.066754 | 0.066754 | 0.0 | 4.11 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1305 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 360 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305725 -2157.9523 -2157.9523 1030.6144 -304.94034 61.655851 3335.1277 -2157.9523 0 1305800 -2157.9967 -2157.9967 -132.10045 -177.09359 -12.836563 -206.3712 -2157.9967 0 1305900 -2157.9978 -2157.9978 -10.051128 -13.659212 -9.9039023 -6.5902707 -2157.9978 0 1306000 -2157.9978 -2157.9978 0.5551597 -6.4313148 6.0061588 2.090635 -2157.9978 0 1306100 -2157.9978 -2157.9978 0.92041201 0.91856953 0.93349604 0.90917046 -2157.9978 0 1306200 -2157.9978 -2157.9978 -0.23305709 -0.74030141 0.23453269 -0.19340255 -2157.9978 0 1306300 -2157.9978 -2157.9978 -0.21805952 -0.97445528 0.28909277 0.031183944 -2157.9978 0 1306400 -2157.9978 -2157.9978 -0.02555014 -0.0040280685 -0.026624289 -0.045998062 -2157.9978 0 1306465 -2157.9978 -2157.9978 0.0021785437 0.025229851 -0.025344337 0.0066501169 -2157.9978 0 Loop time of 1.18179 on 1 procs for 740 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 = -2157.95231576 -2157.99781312 -2157.99781312 Force two-norm initial, final = 12.8042 0.000143329 Force max component initial, final = 12.5458 9.53639e-05 Final line search alpha, max atom move = 1 9.53639e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7443 | 0.7443 | 0.7443 | 0.0 | 62.98 Neigh | 0.29921 | 0.29921 | 0.29921 | 0.0 | 25.32 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 4.35 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.08608 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 362 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306465 -2157.4515 -2157.4515 788.25109 -231.1632 57.275418 2538.6411 -2157.4515 0 1306500 -2157.4758 -2157.4758 -126.641 -36.282204 -409.38485 65.744047 -2157.4758 0 1306600 -2157.478 -2157.478 -0.65410534 28.299652 -5.0721405 -25.189827 -2157.478 0 1306700 -2157.478 -2157.478 6.492713 10.28105 5.224896 3.9721933 -2157.478 0 1306800 -2157.478 -2157.478 -2.5359918 0.82509271 -1.921536 -6.5115321 -2157.478 0 1306900 -2157.478 -2157.478 -0.23297579 -0.62628122 0.23456927 -0.30721542 -2157.478 0 1306940 -2157.478 -2157.478 0.064229231 0.087741861 0.088868609 0.016077222 -2157.478 0 Loop time of 0.831461 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.45150336 -2157.47803436 -2157.47803436 Force two-norm initial, final = 9.74599 0.00070704 Force max component initial, final = 9.55251 0.000334469 Final line search alpha, max atom move = 1 0.000334469 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47985 | 0.47985 | 0.47985 | 0.0 | 57.71 Neigh | 0.25615 | 0.25615 | 0.25615 | 0.0 | 30.81 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 4.56 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.05 Other | | 0.05701 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 310 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306940 -2157.1063 -2157.1063 543.49366 -171.49791 51.323686 1750.6552 -2157.1063 0 1307000 -2157.1187 -2157.1187 -25.810667 -76.044854 54.88671 -56.273857 -2157.1187 0 1307100 -2157.1191 -2157.1191 0.47628985 -11.874699 4.1222245 9.1813438 -2157.1191 0 1307200 -2157.1191 -2157.1191 -1.8624082 0.73630425 -2.8914807 -3.4320482 -2157.1191 0 1307300 -2157.1191 -2157.1191 -0.19284269 -0.14981371 -0.22382105 -0.20489331 -2157.1191 0 1307400 -2157.1191 -2157.1191 0.0097645965 -0.024361885 0.078080511 -0.024424837 -2157.1191 0 1307497 -2157.1191 -2157.1191 -0.023240652 0.050682907 -0.069205348 -0.051199514 -2157.1191 0 Loop time of 0.875664 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.10630825 -2157.11908458 -2157.11908458 Force two-norm initial, final = 6.72621 0.000605902 Force max component initial, final = 6.58898 0.000260508 Final line search alpha, max atom move = 1 0.000260508 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56382 | 0.56382 | 0.56382 | 0.0 | 64.39 Neigh | 0.20672 | 0.20672 | 0.20672 | 0.0 | 23.61 Comm | 0.037973 | 0.037973 | 0.037973 | 0.0 | 4.34 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.06655 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 250 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307497 -2156.9114 -2156.9114 314.02 -67.060128 19.295869 989.82427 -2156.9114 0 1307500 -2156.9117 -2156.9117 168.31123 97.537795 86.163862 321.23202 -2156.9117 0 1307600 -2156.9155 -2156.9155 2.6965201 6.1294335 3.5225438 -1.5624169 -2156.9155 0 1307700 -2156.9156 -2156.9156 -0.54982838 -0.58333207 -0.2823214 -0.78383168 -2156.9156 0 1307800 -2156.9156 -2156.9156 -0.21178475 -0.24014392 -0.14881141 -0.24639891 -2156.9156 0 1307900 -2156.9156 -2156.9156 -0.031835786 -0.094399413 0.053066012 -0.054173957 -2156.9156 0 1308000 -2156.9156 -2156.9156 -0.023649736 0.00661059 0.010544611 -0.088104408 -2156.9156 0 1308100 -2156.9156 -2156.9156 0.034388236 0.070647652 0.027658345 0.0048587105 -2156.9156 0 1308200 -2156.9156 -2156.9156 -0.018072113 -0.0053013707 -0.065868114 0.016953144 -2156.9156 0 1308300 -2156.9156 -2156.9156 0.007191972 0.010725208 0.010847434 3.2738479e-06 -2156.9156 0 1308311 -2156.9156 -2156.9156 -0.002299965 -0.0014243493 -0.0014826034 -0.0039929424 -2156.9156 0 Loop time of 1.15901 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.91142998 -2156.9155542 -2156.9155542 Force two-norm initial, final = 3.79258 2.30185e-05 Force max component initial, final = 3.72604 1.50309e-05 Final line search alpha, max atom move = 1 1.50309e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82348 | 0.82348 | 0.82348 | 0.0 | 71.05 Neigh | 0.19144 | 0.19144 | 0.19144 | 0.0 | 16.52 Comm | 0.047578 | 0.047578 | 0.047578 | 0.0 | 4.11 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.0956 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 232 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308311 -2156.8662 -2156.8662 73.666771 -27.997476 10.277929 238.71986 -2156.8662 0 1308400 -2156.8664 -2156.8664 0.50448672 0.22417105 0.11813951 1.1711496 -2156.8664 0 1308500 -2156.8664 -2156.8664 -0.037503464 0.18968428 -0.064042396 -0.23815228 -2156.8664 0 1308600 -2156.8664 -2156.8664 0.06790412 0.024306703 0.13574177 0.04366389 -2156.8664 0 1308625 -2156.8664 -2156.8664 -0.06728021 0.00067829153 0.034590363 -0.23710928 -2156.8664 0 Loop time of 0.484796 on 1 procs for 314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.86616585 -2156.86641257 -2156.86641257 Force two-norm initial, final = 0.919595 0.000951105 Force max component initial, final = 0.89871 0.000892647 Final line search alpha, max atom move = 1 0.000892647 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 65.49 Neigh | 0.10882 | 0.10882 | 0.10882 | 0.0 | 22.45 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 4.31 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.06 Other | | 0.0372 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 130 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308625 -2156.9689 -2156.9689 -140.89737 60.693935 -5.5239048 -477.86213 -2156.9689 0 1308700 -2156.9698 -2156.9698 -2.2397461 -1.1025621 -1.3623088 -4.2543675 -2156.9698 0 1308800 -2156.9699 -2156.9699 0.073446859 -0.87056814 2.3338492 -1.2429405 -2156.9699 0 1308900 -2156.9699 -2156.9699 -0.72063803 -1.3201671 -0.39576535 -0.44598164 -2156.9699 0 1309000 -2156.9699 -2156.9699 0.35288124 0.34393027 0.38918279 0.32553067 -2156.9699 0 1309100 -2156.9699 -2156.9699 -0.059211778 -0.028110266 -0.042387768 -0.1071373 -2156.9699 0 1309200 -2156.9699 -2156.9699 -0.0010883342 -0.00060101631 -0.00043838909 -0.0022255974 -2156.9699 0 1309223 -2156.9699 -2156.9699 0.00038709809 -0.00040722777 0.0016150322 -4.6510135e-05 -2156.9699 0 Loop time of 0.884001 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.96885148 -2156.96986315 -2156.96986315 Force two-norm initial, final = 1.84165 7.09848e-06 Force max component initial, final = 1.79905 6.08001e-06 Final line search alpha, max atom move = 1 6.08001e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60507 | 0.60507 | 0.60507 | 0.0 | 68.45 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 19.33 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 4.20 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.07022 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 204 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309223 -2157.2202 -2157.2202 -364.28748 121.86582 -27.155411 -1187.5728 -2157.2202 0 1309300 -2157.2263 -2157.2263 9.0761615 -0.59854506 23.647227 4.179802 -2157.2263 0 1309400 -2157.2265 -2157.2265 -8.0381678 -2.8650279 -8.9893574 -12.260118 -2157.2265 0 1309500 -2157.2265 -2157.2265 1.2702571 0.49713048 2.8976649 0.41597594 -2157.2265 0 1309600 -2157.2265 -2157.2265 -0.26562283 -0.23625465 -0.18431709 -0.37629676 -2157.2265 0 1309700 -2157.2265 -2157.2265 0.032698448 0.066193796 -0.019844877 0.051746426 -2157.2265 0 1309800 -2157.2265 -2157.2265 0.0046167248 -0.0084624436 0.013283796 0.0090288219 -2157.2265 0 1309900 -2157.2265 -2157.2265 -0.01884744 -0.022984609 -0.0094520398 -0.024105672 -2157.2265 0 1310000 -2157.2265 -2157.2265 -0.0027609523 0.0059659358 -0.002662327 -0.011586466 -2157.2265 0 1310100 -2157.2265 -2157.2265 4.6734015e-05 -2.6069901e-05 0.0001961602 -2.9888258e-05 -2157.2265 0 1310200 -2157.2265 -2157.2265 3.2581978e-06 -4.2603374e-05 8.77502e-05 -3.5372233e-05 -2157.2265 0 1310205 -2157.2265 -2157.2265 -2.863642e-06 4.2502645e-06 -2.1282207e-06 -1.071297e-05 -2157.2265 0 Loop time of 1.34981 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.22019834 -2157.22650725 -2157.22650725 Force two-norm initial, final = 4.56434 5.30091e-08 Force max component initial, final = 4.47076 4.03302e-08 Final line search alpha, max atom move = 1 4.03302e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99439 | 0.99439 | 0.99439 | 0.0 | 73.67 Neigh | 0.18502 | 0.18502 | 0.18502 | 0.0 | 13.71 Comm | 0.054496 | 0.054496 | 0.054496 | 0.0 | 4.04 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Other | | 0.1148 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 222 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310205 -2157.6243 -2157.6243 -585.27979 163.31641 -45.256815 -1873.899 -2157.6243 0 1310300 -2157.64 -2157.64 -14.87196 4.7344588 -18.074269 -31.276068 -2157.64 0 1310400 -2157.6404 -2157.6404 -12.794448 4.7353224 -0.4703604 -42.648306 -2157.6404 0 1310500 -2157.6404 -2157.6404 -1.5220799 -0.00010907331 -1.4784418 -3.0876887 -2157.6404 0 1310600 -2157.6404 -2157.6404 -1.2828462 -1.1174939 -1.0687006 -1.662344 -2157.6404 0 1310700 -2157.6404 -2157.6404 -0.077454559 -0.14609015 -0.045161689 -0.041111834 -2157.6404 0 1310800 -2157.6404 -2157.6404 -0.32570881 -0.49870336 -0.18015378 -0.29826928 -2157.6404 0 1310900 -2157.6404 -2157.6404 0.030113594 -0.047229178 0.06193593 0.075634031 -2157.6404 0 1311000 -2157.6404 -2157.6404 0.013783373 0.0027042596 0.064944619 -0.026298758 -2157.6404 0 1311100 -2157.6404 -2157.6404 0.0025773138 0.0086380861 3.0251835e-05 -0.0009363965 -2157.6404 0 1311188 -2157.6404 -2157.6404 0.0058746578 -0.011307784 0.011125316 0.017806441 -2157.6404 0 Loop time of 1.47104 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.6242934 -2157.64037287 -2157.64037287 Force two-norm initial, final = 7.19265 9.56123e-05 Force max component initial, final = 7.05369 6.70264e-05 Final line search alpha, max atom move = 1 6.70264e-05 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99137 | 0.99137 | 0.99137 | 0.0 | 67.39 Neigh | 0.30244 | 0.30244 | 0.30244 | 0.0 | 20.56 Comm | 0.061513 | 0.061513 | 0.061513 | 0.0 | 4.18 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1147 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 364 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311188 -2158.1864 -2158.1864 -790.83325 213.90591 -37.679399 -2548.7263 -2158.1864 0 1311200 -2158.2092 -2158.2092 72.046146 243.44401 -79.579979 52.274411 -2158.2092 0 1311300 -2158.2166 -2158.2166 25.521418 54.864797 -26.715632 48.415089 -2158.2166 0 1311400 -2158.2168 -2158.2168 3.8713918 7.4014785 -4.428418 8.641115 -2158.2168 0 1311500 -2158.2168 -2158.2168 -0.63229358 -8.4901298 3.769598 2.8236511 -2158.2168 0 1311600 -2158.2168 -2158.2168 -0.64109255 -1.1632721 -1.0111761 0.25117059 -2158.2168 0 1311700 -2158.2168 -2158.2168 0.24310921 0.29237634 0.18977009 0.2471812 -2158.2168 0 1311800 -2158.2168 -2158.2168 -0.069453969 0.20378283 -0.29517111 -0.11697363 -2158.2168 0 1311900 -2158.2168 -2158.2168 -0.15350971 -0.29641087 -0.21933555 0.055217305 -2158.2168 0 1312000 -2158.2168 -2158.2168 -0.1234649 -0.21052221 0.16106506 -0.32093756 -2158.2168 0 1312081 -2158.2168 -2158.2168 0.011936648 0.0158259 0.0087216034 0.011262441 -2158.2168 0 Loop time of 1.37497 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.18643215 -2158.21677737 -2158.21677737 Force two-norm initial, final = 9.77792 8.02346e-05 Force max component initial, final = 9.59205 5.95437e-05 Final line search alpha, max atom move = 1 5.95437e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90206 | 0.90206 | 0.90206 | 0.0 | 65.61 Neigh | 0.30965 | 0.30965 | 0.30965 | 0.0 | 22.52 Comm | 0.058228 | 0.058228 | 0.058228 | 0.0 | 4.23 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.104 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 372 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312081 -2158.9127 -2158.9127 -1023.1538 239.54806 -85.669577 -3223.3398 -2158.9127 0 1312100 -2158.9546 -2158.9546 65.571208 109.90376 38.339987 48.469874 -2158.9546 0 1312200 -2158.9616 -2158.9616 -11.064363 -28.291202 12.859187 -17.761074 -2158.9616 0 1312300 -2158.9621 -2158.9621 0.52913519 0.21681049 0.23593924 1.1346558 -2158.9621 0 1312400 -2158.9621 -2158.9621 -1.9426313 -16.07798 2.9711254 7.2789605 -2158.9621 0 1312500 -2158.9621 -2158.9621 -0.37453573 7.5960576 -7.6088594 -1.1108054 -2158.9621 0 1312600 -2158.9621 -2158.9621 5.0888888 4.7523596 6.1903608 4.323946 -2158.9621 0 1312700 -2158.9621 -2158.9621 -0.0002206225 0.0003048181 -0.00081728578 -0.00014939981 -2158.9621 0 1312800 -2158.9621 -2158.9621 5.3522513e-07 3.9479236e-07 3.3761146e-07 8.7327158e-07 -2158.9621 0 1312899 -2158.9621 -2158.9621 2.7665717e-08 2.3522595e-08 1.7460371e-08 4.2014185e-08 -2158.9621 0 Loop time of 1.28997 on 1 procs for 818 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 = -2158.91268182 -2158.96207047 -2158.96207047 Force two-norm initial, final = 12.3578 2.40679e-10 Force max component initial, final = 12.1278 1.58078e-10 Final line search alpha, max atom move = 1 1.58078e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8327 | 0.8327 | 0.8327 | 0.0 | 64.55 Neigh | 0.30348 | 0.30348 | 0.30348 | 0.0 | 23.53 Comm | 0.055395 | 0.055395 | 0.055395 | 0.0 | 4.29 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.09751 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 357 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312899 -2159.8111 -2159.8111 -1212.2167 277.5381 -76.08251 -3838.1058 -2159.8111 0 1312900 -2159.8142 -2159.8142 517.2007 876.7236 732.23845 -57.359937 -2159.8142 0 1313000 -2159.8821 -2159.8821 88.400423 -284.32811 200.74256 348.78682 -2159.8821 0 1313100 -2159.8832 -2159.8832 -7.0029104 -13.917284 -11.118494 4.0270467 -2159.8832 0 1313200 -2159.8833 -2159.8833 2.501491 -6.8425676 -1.3985955 15.745636 -2159.8833 0 1313300 -2159.8833 -2159.8833 0.22737244 0.19882238 0.178625 0.30466994 -2159.8833 0 1313400 -2159.8833 -2159.8833 -0.19196224 -0.14110102 0.097296568 -0.53208227 -2159.8833 0 1313500 -2159.8833 -2159.8833 -0.13996893 -0.037849649 -0.24655124 -0.13550589 -2159.8833 0 1313600 -2159.8833 -2159.8833 -0.061067608 -0.045572014 -0.099929455 -0.037701355 -2159.8833 0 1313700 -2159.8833 -2159.8833 0.25782661 -0.025907144 0.25401942 0.54536754 -2159.8833 0 1313800 -2159.8833 -2159.8833 -0.036854228 -0.062200668 -0.044552876 -0.0038091402 -2159.8833 0 1313900 -2159.8833 -2159.8833 0.011775493 -0.01562699 0.040545614 0.010407856 -2159.8833 0 1314000 -2159.8833 -2159.8833 -0.00069054306 -0.0041186249 -0.0013955369 0.0034425326 -2159.8833 0 1314100 -2159.8833 -2159.8833 9.8445523e-07 3.4449612e-05 6.6574669e-06 -3.8153713e-05 -2159.8833 0 1314111 -2159.8833 -2159.8833 -1.0136479e-06 5.1441908e-05 -7.6199224e-05 2.1716372e-05 -2159.8833 0 Loop time of 1.77634 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.8110616 -2159.88326817 -2159.88326817 Force two-norm initial, final = 14.7122 5.14763e-07 Force max component initial, final = 14.4361 2.86506e-07 Final line search alpha, max atom move = 1 2.86506e-07 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 69.09 Neigh | 0.33187 | 0.33187 | 0.33187 | 0.0 | 18.68 Comm | 0.07372 | 0.07372 | 0.07372 | 0.0 | 4.15 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1422 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 396 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314111 -2160.8853 -2160.8853 -1432.4792 248.90245 -82.891402 -4463.4488 -2160.8853 0 1314200 -2160.9831 -2160.9831 -5.6696361 276.09385 78.730277 -371.83304 -2160.9831 0 1314300 -2160.9845 -2160.9845 19.310854 38.735399 -14.117789 33.314953 -2160.9845 0 1314400 -2160.9846 -2160.9846 1.347671 0.66607694 2.0570092 1.3199269 -2160.9846 0 1314500 -2160.9846 -2160.9846 -2.504555 0.51776655 -4.5929517 -3.4384798 -2160.9846 0 1314600 -2160.9846 -2160.9846 -0.60021023 -0.86309422 0.917614 -1.8551505 -2160.9846 0 1314700 -2160.9846 -2160.9846 0.21199849 -0.27379685 1.2701462 -0.36035385 -2160.9846 0 1314800 -2160.9846 -2160.9846 0.15817272 0.1961346 -0.028000242 0.3063838 -2160.9846 0 1314900 -2160.9846 -2160.9846 -0.17344846 -0.48395609 0.13651033 -0.1728996 -2160.9846 0 1315000 -2160.9846 -2160.9846 2.4336484e-05 0.0053413399 -0.0076325377 0.0023642073 -2160.9846 0 1315100 -2160.9846 -2160.9846 0.010486511 0.0089273538 0.020671682 0.0018604983 -2160.9846 0 1315200 -2160.9846 -2160.9846 0.023860798 -0.012198378 0.0265769 0.057203871 -2160.9846 0 1315209 -2160.9846 -2160.9846 -0.025248234 -0.075214059 0.056770345 -0.057300988 -2160.9846 0 Loop time of 1.63431 on 1 procs for 1098 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.88530638 -2160.98458963 -2160.98458963 Force two-norm initial, final = 17.0874 0.000414943 Force max component initial, final = 16.7817 0.000282644 Final line search alpha, max atom move = 1 0.000282644 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 67.97 Neigh | 0.32469 | 0.32469 | 0.32469 | 0.0 | 19.87 Comm | 0.068441 | 0.068441 | 0.068441 | 0.0 | 4.19 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.06 Other | | 0.1291 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 386 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315209 -2162.135 -2162.135 -1620.7853 215.56185 -72.488868 -5005.4289 -2162.135 0 1315300 -2162.2606 -2162.2606 -219.30023 -19.74117 -241.99177 -396.16774 -2162.2606 0 1315400 -2162.2633 -2162.2633 -8.0945548 0.593531 5.4942107 -30.371406 -2162.2633 0 1315500 -2162.2634 -2162.2634 1.957373 3.2528342 1.1105708 1.5087141 -2162.2634 0 1315600 -2162.2635 -2162.2635 -0.85046397 -3.0166586 -0.30095719 0.76622393 -2162.2635 0 1315700 -2162.2635 -2162.2635 0.17657731 -1.0779814 1.9947573 -0.387044 -2162.2635 0 1315800 -2162.2635 -2162.2635 0.088877471 0.022296701 0.15069367 0.093642039 -2162.2635 0 1315900 -2162.2635 -2162.2635 0.0602786 0.10731642 -0.0076063965 0.081125776 -2162.2635 0 1316000 -2162.2635 -2162.2635 -0.0021959594 -0.0053746 0.00027761867 -0.0014908967 -2162.2635 0 1316100 -2162.2635 -2162.2635 -2.5384741e-07 1.0044065e-06 -3.6955528e-07 -1.3963934e-06 -2162.2635 0 1316124 -2162.2635 -2162.2635 -1.5679515e-06 -6.8678403e-07 -1.7585652e-06 -2.2585054e-06 -2162.2635 0 Loop time of 1.46176 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.13499967 -2162.26349215 -2162.26349215 Force two-norm initial, final = 19.1479 1.26834e-08 Force max component initial, final = 18.8108 8.48784e-09 Final line search alpha, max atom move = 1 8.48784e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92885 | 0.92885 | 0.92885 | 0.0 | 63.54 Neigh | 0.35974 | 0.35974 | 0.35974 | 0.0 | 24.61 Comm | 0.06348 | 0.06348 | 0.06348 | 0.0 | 4.34 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.1087 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 428 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316124 -2163.5468 -2163.5468 -1799.3645 136.71296 -69.916392 -5464.89 -2163.5468 0 1316200 -2163.6976 -2163.6976 -10.595187 -44.480415 -138.86467 151.55953 -2163.6976 0 1316300 -2163.7017 -2163.7017 0.55033625 19.552491 72.133309 -90.03479 -2163.7017 0 1316400 -2163.7019 -2163.7019 0.803483 19.307381 -12.597569 -4.2993624 -2163.7019 0 1316500 -2163.702 -2163.702 -3.3556343 -5.3868113 -2.078404 -2.6016876 -2163.702 0 1316600 -2163.702 -2163.702 0.21293764 0.1948869 0.24244495 0.20148106 -2163.702 0 1316700 -2163.702 -2163.702 0.16770804 -0.25767643 0.52451068 0.23628986 -2163.702 0 1316800 -2163.702 -2163.702 0.12419677 0.5506351 -0.1722611 -0.0057837003 -2163.702 0 1316900 -2163.702 -2163.702 -0.0010022807 0.0075728258 0.084633636 -0.095213304 -2163.702 0 1317000 -2163.702 -2163.702 -0.00035784647 0.0020623092 0.010012729 -0.013148578 -2163.702 0 1317100 -2163.702 -2163.702 0.000735492 0.00099127553 0.0011016155 0.00011358494 -2163.702 0 1317151 -2163.702 -2163.702 -1.7924419e-06 -9.8828157e-06 -4.4201439e-06 8.9256339e-06 -2163.702 0 Loop time of 1.58436 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 = -2163.54684735 -2163.70197344 -2163.70197344 Force two-norm initial, final = 20.8884 8.87825e-08 Force max component initial, final = 20.527 3.70972e-08 Final line search alpha, max atom move = 1 3.70972e-08 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 65.64 Neigh | 0.35444 | 0.35444 | 0.35444 | 0.0 | 22.37 Comm | 0.067793 | 0.067793 | 0.067793 | 0.0 | 4.28 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.121 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 423 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317151 -2165.0801 -2165.0801 -1887.9452 27.952364 -15.605063 -5676.1829 -2165.0801 0 1317200 -2165.243 -2165.243 277.8116 -383.35526 534.12468 682.66538 -2165.243 0 1317300 -2165.2511 -2165.2511 -8.6038996 -218.8602 15.86988 177.17862 -2165.2511 0 1317400 -2165.2518 -2165.2518 -5.9075066 -3.9923704 -1.6644073 -12.065742 -2165.2518 0 1317500 -2165.2518 -2165.2518 -1.5372116 -1.2043115 -0.84548565 -2.5618378 -2165.2518 0 1317600 -2165.2518 -2165.2518 1.2897439 1.4310941 1.3884412 1.0496964 -2165.2518 0 1317700 -2165.2518 -2165.2518 -0.072726635 -0.0641483 -0.071857221 -0.082174382 -2165.2518 0 1317800 -2165.2518 -2165.2518 -0.00043420979 -0.0052891199 0.0019909074 0.001995583 -2165.2518 0 1317866 -2165.2518 -2165.2518 -2.0441636e-06 -4.6206457e-05 4.0119591e-05 -4.5624254e-08 -2165.2518 0 Loop time of 1.25806 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 = energy tolerance Energy initial, next-to-last, final = -2165.08005048 -2165.25181733 -2165.25181733 Force two-norm initial, final = 21.6904 2.57635e-07 Force max component initial, final = 21.3089 1.73346e-07 Final line search alpha, max atom move = 1 1.73346e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72389 | 0.72389 | 0.72389 | 0.0 | 57.54 Neigh | 0.39136 | 0.39136 | 0.39136 | 0.0 | 31.11 Comm | 0.056938 | 0.056938 | 0.056938 | 0.0 | 4.53 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.05 Other | | 0.08509 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 467 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317866 -2166.6509 -2166.6509 -1898.0635 -157.77313 67.980374 -5604.3977 -2166.6509 0 1317900 -2166.8077 -2166.8077 -295.20355 -149.52108 -316.09576 -419.9938 -2166.8077 0 1318000 -2166.8202 -2166.8202 1.7727415 2.3569547 -108.68918 111.65045 -2166.8202 0 1318100 -2166.8212 -2166.8212 -3.0166741 -18.160406 -0.73388199 9.8442662 -2166.8212 0 1318200 -2166.8213 -2166.8213 1.9592032 1.0915635 3.3558045 1.4302417 -2166.8213 0 1318300 -2166.8213 -2166.8213 0.26516746 -2.2262447 0.91395752 2.1077895 -2166.8213 0 1318400 -2166.8213 -2166.8213 2.7100809 0.74834449 5.7015308 1.6803673 -2166.8213 0 1318500 -2166.8213 -2166.8213 -0.065446429 -0.39257563 0.25891549 -0.062679152 -2166.8213 0 1318600 -2166.8213 -2166.8213 -0.080243623 -0.057233133 -0.12075866 -0.062739073 -2166.8213 0 1318700 -2166.8213 -2166.8213 0.017907666 -0.015000942 -0.085027458 0.1537514 -2166.8213 0 1318800 -2166.8213 -2166.8213 0.030297721 0.042804519 0.12610416 -0.078015515 -2166.8213 0 1318900 -2166.8213 -2166.8213 -0.018250104 -0.018391358 -0.035700352 -0.0006586033 -2166.8213 0 1318958 -2166.8213 -2166.8213 -0.019296189 -0.14201152 0.044632209 0.03949075 -2166.8213 0 Loop time of 1.7484 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.65087527 -2166.82132509 -2166.82132509 Force two-norm initial, final = 21.4249 0.000578326 Force max component initial, final = 21.0276 0.000532475 Final line search alpha, max atom move = 1 0.000532475 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 63.63 Neigh | 0.43044 | 0.43044 | 0.43044 | 0.0 | 24.62 Comm | 0.075095 | 0.075095 | 0.075095 | 0.0 | 4.30 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1292 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 514 Dangerous builds = 375 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318958 -2168.1218 -2168.1218 -1759.2348 -397.00576 186.93733 -5067.6359 -2168.1218 0 1319000 -2168.2557 -2168.2557 -2.7819637 -382.30467 701.09946 -327.14068 -2168.2557 0 1319100 -2168.262 -2168.262 132.28997 39.356363 181.56115 175.95239 -2168.262 0 1319200 -2168.2625 -2168.2625 -3.0758521 0.81149726 -1.0598127 -8.979241 -2168.2625 0 1319300 -2168.2626 -2168.2626 -0.46386033 -5.1655674 -4.3628393 8.1368257 -2168.2626 0 1319400 -2168.2626 -2168.2626 -0.38849142 -0.59383245 -0.46208953 -0.10955227 -2168.2626 0 1319500 -2168.2626 -2168.2626 -0.5000867 -0.53755064 -0.47282102 -0.48988843 -2168.2626 0 1319600 -2168.2626 -2168.2626 0.29457382 0.22836152 0.49335888 0.16200106 -2168.2626 0 1319700 -2168.2626 -2168.2626 0.0074394835 -0.0026403276 0.035470497 -0.010511719 -2168.2626 0 1319755 -2168.2626 -2168.2626 -0.020995596 -0.050178105 -0.019957134 0.0071484504 -2168.2626 0 Loop time of 1.34218 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.12183957 -2168.26257022 -2168.26257022 Force two-norm initial, final = 19.434 0.00027438 Force max component initial, final = 19.0034 0.000188059 Final line search alpha, max atom move = 1 0.000188059 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.806 | 0.806 | 0.806 | 0.0 | 60.05 Neigh | 0.3822 | 0.3822 | 0.3822 | 0.0 | 28.48 Comm | 0.059646 | 0.059646 | 0.059646 | 0.0 | 4.44 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.09347 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 458 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319755 -2169.2965 -2169.2965 -1381.2392 -628.87961 398.2917 -3913.1298 -2169.2965 0 1319800 -2169.3757 -2169.3757 -8.4125654 1.2217146 7.4104802 -33.869891 -2169.3757 0 1319900 -2169.379 -2169.379 83.828696 105.7472 -50.589582 196.32847 -2169.379 0 1320000 -2169.3795 -2169.3795 2.4832259 2.6798217 2.9261823 1.8436739 -2169.3795 0 1320100 -2169.3795 -2169.3795 -0.0067240715 -0.30040518 0.014325986 0.26590698 -2169.3795 0 1320200 -2169.3795 -2169.3795 -1.5920018 -1.0432939 -0.24692269 -3.4857888 -2169.3795 0 1320300 -2169.3795 -2169.3795 -0.91246772 -0.29618568 -1.1497842 -1.2914333 -2169.3795 0 1320400 -2169.3795 -2169.3795 0.21283453 -0.34629172 0.9846196 0.00017570133 -2169.3795 0 1320500 -2169.3795 -2169.3795 -0.039415463 -0.057829081 -0.02352714 -0.036890169 -2169.3795 0 1320600 -2169.3795 -2169.3795 0.041794939 -0.050987309 0.072386884 0.10398524 -2169.3795 0 1320638 -2169.3795 -2169.3795 0.02762907 0.024469364 0.020485465 0.03793238 -2169.3795 0 Loop time of 1.3837 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.29651258 -2169.37951043 -2169.37951043 Force two-norm initial, final = 15.2122 0.000228129 Force max component initial, final = 14.6671 0.000142189 Final line search alpha, max atom move = 1 0.000142189 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89621 | 0.89621 | 0.89621 | 0.0 | 64.77 Neigh | 0.32357 | 0.32357 | 0.32357 | 0.0 | 23.38 Comm | 0.059132 | 0.059132 | 0.059132 | 0.0 | 4.27 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1038 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 386 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320638 -2169.9648 -2169.9648 -790.07882 -863.89051 665.00835 -2171.3543 -2169.9648 0 1320700 -2169.989 -2169.989 59.012668 -132.69911 272.73033 37.006786 -2169.989 0 1320800 -2169.9897 -2169.9897 3.6469944 2.3216378 6.9450963 1.6742491 -2169.9897 0 1320900 -2169.9897 -2169.9897 -6.5808379 3.6091911 -15.732863 -7.6188417 -2169.9897 0 1321000 -2169.9897 -2169.9897 0.63761773 0.69702444 -0.010401136 1.2262299 -2169.9897 0 1321100 -2169.9897 -2169.9897 -0.074384526 -0.066274903 -0.14664213 -0.010236539 -2169.9897 0 1321200 -2169.9897 -2169.9897 -0.0041854784 -0.047214398 -0.021868967 0.056526929 -2169.9897 0 1321300 -2169.9897 -2169.9897 -1.110076e-05 -0.00055196435 0.00015211875 0.00036654331 -2169.9897 0 1321372 -2169.9897 -2169.9897 7.3494906e-06 1.1549488e-05 3.3953128e-06 7.1036711e-06 -2169.9897 0 Loop time of 1.13284 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.96483101 -2169.98974119 -2169.98974119 Force two-norm initial, final = 9.24797 8.56194e-08 Force max component initial, final = 8.13576 4.32693e-08 Final line search alpha, max atom move = 1 4.32693e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74399 | 0.74399 | 0.74399 | 0.0 | 65.67 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 22.38 Comm | 0.048282 | 0.048282 | 0.048282 | 0.0 | 4.26 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.06 Other | | 0.08628 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 302 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321372 -2170.0238 -2170.0238 -56.670712 -1010.5333 913.63898 -73.117821 -2170.0238 0 1321400 -2170.0244 -2170.0244 -0.72420128 -0.97524193 -1.0030248 -0.19433709 -2170.0244 0 1321500 -2170.0244 -2170.0244 0.1259516 -0.061719455 0.24899508 0.19057917 -2170.0244 0 1321600 -2170.0244 -2170.0244 -0.071142599 -0.22968525 -0.044625995 0.06088345 -2170.0244 0 1321700 -2170.0244 -2170.0244 -0.056631858 -0.12923141 0.00037313478 -0.041037305 -2170.0244 0 1321800 -2170.0244 -2170.0244 0.010193508 -0.054674143 0.047341442 0.037913225 -2170.0244 0 1321900 -2170.0244 -2170.0244 0.00066670419 0.00090282653 0.00053736941 0.00055991662 -2170.0244 0 1322000 -2170.0244 -2170.0244 1.1382104e-05 -7.0519058e-05 -8.8556958e-05 0.00019322233 -2170.0244 0 1322063 -2170.0244 -2170.0244 -0.00011051023 -0.00020576632 -7.4871273e-05 -5.0893091e-05 -2170.0244 0 Loop time of 0.865824 on 1 procs for 691 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 = -2170.02375059 -2170.02435957 -2170.02435957 Force two-norm initial, final = 5.11124 8.44483e-07 Force max component initial, final = 3.78561 7.70949e-07 Final line search alpha, max atom move = 1 7.70949e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70045 | 0.70045 | 0.70045 | 0.0 | 80.90 Neigh | 0.051928 | 0.051928 | 0.051928 | 0.0 | 6.00 Comm | 0.032346 | 0.032346 | 0.032346 | 0.0 | 3.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.08037 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322063 -2169.547 -2169.547 586.50958 -1089.2996 1070.8545 1777.9738 -2169.547 0 1322100 -2169.5615 -2169.5615 18.565349 -99.862994 110.16518 45.393866 -2169.5615 0 1322200 -2169.5633 -2169.5633 -25.675695 -27.582088 -71.575459 22.130463 -2169.5633 0 1322300 -2169.5633 -2169.5633 -0.85812643 -4.572134 3.4293623 -1.4316075 -2169.5633 0 1322400 -2169.5633 -2169.5633 0.028860845 0.16091563 -0.097035696 0.022702596 -2169.5633 0 1322500 -2169.5633 -2169.5633 -0.059449999 0.010745615 -0.20713079 0.018035176 -2169.5633 0 1322600 -2169.5633 -2169.5633 0.058778189 0.079327331 0.012885312 0.084121925 -2169.5633 0 1322700 -2169.5633 -2169.5633 -0.082944171 -0.12578112 -0.066648805 -0.056402588 -2169.5633 0 1322800 -2169.5633 -2169.5633 -0.006255333 -0.009821109 -0.008522026 -0.00042286383 -2169.5633 0 1322900 -2169.5633 -2169.5633 2.1815614e-06 1.8761348e-06 2.2102112e-06 2.4583383e-06 -2169.5633 0 1322967 -2169.5633 -2169.5633 9.7460329e-07 1.0375621e-06 1.9398905e-06 -5.3642651e-08 -2169.5633 0 Loop time of 1.28806 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.54700586 -2169.56328893 -2169.56328893 Force two-norm initial, final = 8.88589 8.25213e-09 Force max component initial, final = 6.66048 7.26684e-09 Final line search alpha, max atom move = 1 7.26684e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91475 | 0.91475 | 0.91475 | 0.0 | 71.02 Neigh | 0.21344 | 0.21344 | 0.21344 | 0.0 | 16.57 Comm | 0.053294 | 0.053294 | 0.053294 | 0.0 | 4.14 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1056 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 256 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322967 -2168.7378 -2168.7378 1060.1393 -1005.3386 1122.3132 3063.4435 -2168.7378 0 1323000 -2168.779 -2168.779 -422.71974 -479.50973 -430.57562 -358.07386 -2168.779 0 1323100 -2168.7829 -2168.7829 -37.659951 -46.355516 -29.028183 -37.596152 -2168.7829 0 1323200 -2168.783 -2168.783 -1.0131714 0.54762316 -1.0686813 -2.5184561 -2168.783 0 1323300 -2168.783 -2168.783 -0.51127012 0.22014967 -0.77674686 -0.97721316 -2168.783 0 1323400 -2168.783 -2168.783 -3.8879804 -5.7472914 -9.2397261 3.3230763 -2168.783 0 1323500 -2168.783 -2168.783 0.33115448 -0.10529127 0.40586156 0.69289315 -2168.783 0 1323600 -2168.783 -2168.783 -0.12224224 -0.25366123 -0.027849111 -0.085216394 -2168.783 0 1323700 -2168.783 -2168.783 -0.020135384 -0.0013002677 -0.03001224 -0.029093645 -2168.783 0 1323708 -2168.783 -2168.783 -0.00031352748 -0.0021779816 -0.0040503619 0.0052877611 -2168.783 0 Loop time of 1.18097 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.73776261 -2168.78297062 -2168.78297062 Force two-norm initial, final = 13.0022 4.04699e-05 Force max component initial, final = 11.4775 1.98099e-05 Final line search alpha, max atom move = 1 1.98099e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75058 | 0.75058 | 0.75058 | 0.0 | 63.56 Neigh | 0.29078 | 0.29078 | 0.29078 | 0.0 | 24.62 Comm | 0.05139 | 0.05139 | 0.05139 | 0.0 | 4.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.08737 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48280 ave 48280 max 48280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48280 Ave neighs/atom = 416.207 Neighbor list builds = 350 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323708 -2167.8059 -2167.8059 1287.9897 -915.59535 1076.7606 3702.8037 -2167.8059 0 1323800 -2167.8674 -2167.8674 -11.494918 -53.18712 -10.568111 29.270478 -2167.8674 0 1323900 -2167.8682 -2167.8682 3.29108 10.923741 -8.1606238 7.1101234 -2167.8682 0 1324000 -2167.8682 -2167.8682 -0.73004794 -2.2853532 6.2431549 -6.1479455 -2167.8682 0 1324100 -2167.8682 -2167.8682 -3.7500022 -3.3894014 -3.5105159 -4.3500893 -2167.8682 0 1324200 -2167.8682 -2167.8682 0.081492661 -0.12324991 0.29463496 0.073092933 -2167.8682 0 1324300 -2167.8682 -2167.8682 0.33670203 0.15472989 0.21016045 0.64521573 -2167.8682 0 1324400 -2167.8682 -2167.8682 -0.048598885 -0.1640305 -0.14166871 0.15990256 -2167.8682 0 1324500 -2167.8682 -2167.8682 0.042606885 0.094592395 0.040445922 -0.0072176625 -2167.8682 0 1324600 -2167.8682 -2167.8682 0.034173234 0.081965842 -0.010836809 0.031390671 -2167.8682 0 1324700 -2167.8682 -2167.8682 -0.0010220139 -0.00097774696 0.0039674625 -0.0060557573 -2167.8682 0 1324800 -2167.8682 -2167.8682 0.00016293378 0.00022951947 0.00020415316 5.5128722e-05 -2167.8682 0 1324900 -2167.8682 -2167.8682 6.056464e-05 -4.7341778e-05 -0.00017380846 0.00040284416 -2167.8682 0 1325000 -2167.8682 -2167.8682 5.7754716e-09 -1.9584301e-06 1.0931481e-06 8.8260835e-07 -2167.8682 0 1325025 -2167.8682 -2167.8682 2.5142043e-09 -4.3804121e-08 -5.8420921e-08 1.0976766e-07 -2167.8682 0 Loop time of 1.9111 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.80594688 -2167.86824302 -2167.86824302 Force two-norm initial, final = 15.1092 6.56808e-10 Force max component initial, final = 13.8763 4.11329e-10 Final line search alpha, max atom move = 1 4.11329e-10 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 70.31 Neigh | 0.33054 | 0.33054 | 0.33054 | 0.0 | 17.30 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 4.11 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.06 Other | | 0.1568 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 398 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325025 -2166.8944 -2166.8944 1317.4977 -768.76955 940.43479 3780.8277 -2166.8944 0 1325100 -2166.9553 -2166.9553 -1.3688096 -3.3294752 9.5912471 -10.368201 -2166.9553 0 1325200 -2166.9571 -2166.9571 -5.9113751 -7.6865163 -19.892117 9.8445077 -2166.9571 0 1325300 -2166.9571 -2166.9571 -0.45149196 1.3242187 -9.0209536 6.3422589 -2166.9571 0 1325400 -2166.9571 -2166.9571 -1.1843133 -0.58153303 -2.1503248 -0.8210821 -2166.9571 0 1325500 -2166.9571 -2166.9571 0.014326934 -0.43187576 0.65206031 -0.17720375 -2166.9571 0 1325600 -2166.9571 -2166.9571 0.0055653826 0.014686256 0.0044486076 -0.0024387153 -2166.9571 0 1325700 -2166.9571 -2166.9571 1.4868153e-05 3.6068853e-05 -4.0889678e-05 4.9425283e-05 -2166.9571 0 1325800 -2166.9571 -2166.9571 1.4168604e-06 1.287515e-06 1.2223771e-06 1.7406892e-06 -2166.9571 0 1325874 -2166.9571 -2166.9571 3.9187558e-08 6.1996234e-08 -2.8921765e-08 8.4488204e-08 -2166.9571 0 Loop time of 1.29119 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.89441053 -2166.9571432 -2166.9571432 Force two-norm initial, final = 15.1425 4.18007e-10 Force max component initial, final = 14.1728 3.16696e-10 Final line search alpha, max atom move = 1 3.16696e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85723 | 0.85723 | 0.85723 | 0.0 | 66.39 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 21.66 Comm | 0.054532 | 0.054532 | 0.054532 | 0.0 | 4.22 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.09879 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 338 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325874 -2166.0869 -2166.0869 1164.4876 -652.26708 781.73786 3363.9919 -2166.0869 0 1325900 -2166.1307 -2166.1307 109.19299 197.88748 -92.894606 222.5861 -2166.1307 0 1326000 -2166.1371 -2166.1371 9.0417054 9.8159748 7.4805235 9.8286178 -2166.1371 0 1326100 -2166.1375 -2166.1375 15.417939 21.795158 3.6222341 20.836424 -2166.1375 0 1326200 -2166.1375 -2166.1375 3.651967 4.7695711 0.36023027 5.8260996 -2166.1375 0 1326300 -2166.1375 -2166.1375 -1.1072485 0.023012933 -2.3450436 -0.9997149 -2166.1375 0 1326400 -2166.1375 -2166.1375 -0.0050642207 -0.11718233 0.041965043 0.060024625 -2166.1375 0 1326500 -2166.1375 -2166.1375 0.043145868 0.0056276198 0.086647253 0.037162733 -2166.1375 0 1326600 -2166.1375 -2166.1375 0.1209678 0.48154007 0.018843006 -0.13747968 -2166.1375 0 1326700 -2166.1375 -2166.1375 -0.085434479 -0.073099533 -0.11291958 -0.070284327 -2166.1375 0 1326702 -2166.1375 -2166.1375 -0.0062072461 -0.030230918 0.06044087 -0.048831691 -2166.1375 0 Loop time of 1.27079 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.08691602 -2166.13746754 -2166.13746754 Force two-norm initial, final = 13.4121 0.000353218 Force max component initial, final = 12.6141 0.00022669 Final line search alpha, max atom move = 1 0.00022669 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84648 | 0.84648 | 0.84648 | 0.0 | 66.61 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 21.43 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 4.20 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.06 Other | | 0.09767 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 326 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326702 -2165.423 -2165.423 982.51905 -495.3169 625.97223 2816.9018 -2165.423 0 1326800 -2165.4576 -2165.4576 -55.204503 65.495811 -56.556945 -174.55238 -2165.4576 0 1326900 -2165.4581 -2165.4581 -56.577668 -26.081156 -125.05467 -18.597182 -2165.4581 0 1327000 -2165.4581 -2165.4581 -0.23083924 -0.65186976 0.9391917 -0.97983968 -2165.4581 0 1327100 -2165.4581 -2165.4581 -0.49631716 -2.0363106 -0.0052783378 0.55263742 -2165.4581 0 1327200 -2165.4581 -2165.4581 -0.026207118 -0.19692014 -0.10851354 0.22681232 -2165.4581 0 1327300 -2165.4581 -2165.4581 -0.2224989 0.031195338 -0.061824376 -0.63686767 -2165.4581 0 1327400 -2165.4581 -2165.4581 -0.035223482 0.041844093 -0.20149902 0.053984479 -2165.4581 0 1327500 -2165.4581 -2165.4581 -0.074261997 -0.10587256 0.051622601 -0.16853603 -2165.4581 0 1327600 -2165.4581 -2165.4581 -0.015043002 -0.027782929 -0.018139976 0.00079389886 -2165.4581 0 1327700 -2165.4581 -2165.4581 -0.015610255 0.021282938 -0.067352377 -0.00076132453 -2165.4581 0 1327800 -2165.4581 -2165.4581 -0.00061760914 -0.00078024361 0.0012423626 -0.0023149465 -2165.4581 0 1327900 -2165.4581 -2165.4581 -1.9628885e-05 -8.9556134e-05 3.0335802e-05 3.3367678e-07 -2165.4581 0 1327932 -2165.4581 -2165.4581 -1.9825238e-06 4.2657133e-06 -5.779187e-06 -4.4340978e-06 -2165.4581 0 Loop time of 1.70589 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.42298418 -2165.45812689 -2165.45812689 Force two-norm initial, final = 11.172 3.79971e-08 Force max component initial, final = 10.5656 2.1681e-08 Final line search alpha, max atom move = 1 2.1681e-08 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 72.89 Neigh | 0.25115 | 0.25115 | 0.25115 | 0.0 | 14.72 Comm | 0.067909 | 0.067909 | 0.067909 | 0.0 | 3.98 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.07 Other | | 0.1421 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 303 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327932 -2164.9254 -2164.9254 746.3109 -363.43397 462.82868 2139.538 -2164.9254 0 1328000 -2164.945 -2164.945 -6.9712716 -160.71468 57.380613 82.420253 -2164.945 0 1328100 -2164.9457 -2164.9457 26.20293 58.517011 6.4489968 13.642782 -2164.9457 0 1328200 -2164.9457 -2164.9457 -0.22876344 -0.56813693 -0.11787723 -0.00027616758 -2164.9457 0 1328300 -2164.9457 -2164.9457 -0.57512655 -0.52248354 -0.19975075 -1.0031454 -2164.9457 0 1328400 -2164.9457 -2164.9457 0.048080188 -0.0041476901 -0.067066001 0.21545426 -2164.9457 0 1328500 -2164.9457 -2164.9457 -0.10663227 -0.39270988 0.27115223 -0.19833917 -2164.9457 0 1328600 -2164.9457 -2164.9457 -0.041753514 0.025637342 -0.067642551 -0.083255334 -2164.9457 0 1328700 -2164.9457 -2164.9457 0.025995079 -0.077024341 0.16783077 -0.012821197 -2164.9457 0 1328775 -2164.9457 -2164.9457 -0.0058254497 -0.022864618 -0.0016526513 0.0070409197 -2164.9457 0 Loop time of 1.23934 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.92544012 -2164.94571792 -2164.94571792 Force two-norm initial, final = 8.46629 0.000105277 Force max component initial, final = 8.02688 8.58001e-05 Final line search alpha, max atom move = 1 8.58001e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85691 | 0.85691 | 0.85691 | 0.0 | 69.14 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 18.61 Comm | 0.051529 | 0.051529 | 0.051529 | 0.0 | 4.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.09936 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 276 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328775 -2164.6036 -2164.6036 460.32908 -269.44698 281.53721 1368.897 -2164.6036 0 1328800 -2164.6111 -2164.6111 12.335682 -9.1662346 17.353373 28.819908 -2164.6111 0 1328900 -2164.612 -2164.612 5.6438807 -3.1927588 15.265726 4.8586748 -2164.612 0 1329000 -2164.6121 -2164.6121 -1.2956582 -2.0838969 -1.9166288 0.11355119 -2164.6121 0 1329100 -2164.6121 -2164.6121 -0.56399682 0.38295712 -1.6572917 -0.41765591 -2164.6121 0 1329200 -2164.6121 -2164.6121 -0.049736383 -0.0031576749 -0.22702798 0.080976502 -2164.6121 0 1329300 -2164.6121 -2164.6121 -0.0063447859 -0.23621385 0.0055897247 0.21158977 -2164.6121 0 1329400 -2164.6121 -2164.6121 -0.038451551 -0.015142337 -0.030094056 -0.070118261 -2164.6121 0 1329500 -2164.6121 -2164.6121 0.067374895 0.14756616 0.076049014 -0.021490495 -2164.6121 0 1329565 -2164.6121 -2164.6121 -0.011752998 -0.053503579 0.0571291 -0.038884514 -2164.6121 0 Loop time of 1.15328 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.6035745 -2164.61209249 -2164.61209249 Force two-norm initial, final = 5.43225 0.000329326 Force max component initial, final = 5.13664 0.000214393 Final line search alpha, max atom move = 1 0.000214393 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80136 | 0.80136 | 0.80136 | 0.0 | 69.49 Neigh | 0.21048 | 0.21048 | 0.21048 | 0.0 | 18.25 Comm | 0.048085 | 0.048085 | 0.048085 | 0.0 | 4.17 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.09249 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 250 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329565 -2164.4609 -2164.4609 216.96651 -98.813579 127.63586 622.07725 -2164.4609 0 1329600 -2164.4625 -2164.4625 -86.700577 -53.40622 -37.188587 -169.50692 -2164.4625 0 1329700 -2164.4627 -2164.4627 -25.773527 -41.362944 -15.766185 -20.191453 -2164.4627 0 1329800 -2164.4627 -2164.4627 0.063022836 0.0019120214 0.090789768 0.096366718 -2164.4627 0 1329900 -2164.4627 -2164.4627 -0.041498313 -0.19723117 0.61087588 -0.53813964 -2164.4627 0 1330000 -2164.4627 -2164.4627 -0.0025858258 -0.0036556463 -0.0025927939 -0.0015090373 -2164.4627 0 1330030 -2164.4627 -2164.4627 -0.0061989107 -0.0039180232 -0.012773003 -0.0019057057 -2164.4627 0 Loop time of 0.749247 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.46090744 -2164.4626726 -2164.4626726 Force two-norm initial, final = 2.45282 5.07644e-05 Force max component initial, final = 2.33455 4.79375e-05 Final line search alpha, max atom move = 1 4.79375e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47678 | 0.47678 | 0.47678 | 0.0 | 63.63 Neigh | 0.18368 | 0.18368 | 0.18368 | 0.0 | 24.52 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 4.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.05591 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 214 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330030 -2164.4974 -2164.4974 -46.334366 23.008933 -26.839889 -135.17214 -2164.4974 0 1330100 -2164.4975 -2164.4975 0.97930201 1.5486121 1.8011708 -0.41187686 -2164.4975 0 1330200 -2164.4975 -2164.4975 0.27740468 0.25302164 1.2477991 -0.66860666 -2164.4975 0 1330300 -2164.4975 -2164.4975 -0.00057837297 0.14914263 0.10271849 -0.25359624 -2164.4975 0 1330400 -2164.4975 -2164.4975 -0.00064196454 -0.0035155965 0.011728811 -0.010139108 -2164.4975 0 1330500 -2164.4975 -2164.4975 -0.00033694302 0.0020268247 0.015706832 -0.018744486 -2164.4975 0 1330583 -2164.4975 -2164.4975 0.010740351 0.011298075 0.017062805 0.0038601736 -2164.4975 0 Loop time of 0.74686 on 1 procs for 553 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 = -2164.49738959 -2164.49747236 -2164.49747236 Force two-norm initial, final = 0.532932 9.19573e-05 Force max component initial, final = 0.507308 6.40368e-05 Final line search alpha, max atom move = 1 6.40368e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56118 | 0.56118 | 0.56118 | 0.0 | 75.14 Neigh | 0.091106 | 0.091106 | 0.091106 | 0.0 | 12.20 Comm | 0.029423 | 0.029423 | 0.029423 | 0.0 | 3.94 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.07 Other | | 0.06455 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330583 -2164.7137 -2164.7137 -307.67438 144.56105 -181.61962 -885.96457 -2164.7137 0 1330600 -2164.7168 -2164.7168 -31.514072 -208.58418 -139.54402 253.58599 -2164.7168 0 1330700 -2164.7173 -2164.7173 1.0974072 -17.104432 36.598596 -16.201943 -2164.7173 0 1330800 -2164.7173 -2164.7173 -0.010146562 -0.014603742 0.32295704 -0.33879298 -2164.7173 0 1330900 -2164.7173 -2164.7173 0.54717835 1.8672726 -0.12254526 -0.1031923 -2164.7173 0 1331000 -2164.7173 -2164.7173 0.15152752 -0.26240249 -0.48059649 1.1975816 -2164.7173 0 1331100 -2164.7173 -2164.7173 0.0058660324 0.033875745 0.0041625582 -0.020440206 -2164.7173 0 1331200 -2164.7173 -2164.7173 -0.016179946 0.0082099068 -0.0019212959 -0.054828448 -2164.7173 0 1331300 -2164.7173 -2164.7173 -0.021279699 -0.060141006 0.0050822015 -0.0087802926 -2164.7173 0 1331400 -2164.7173 -2164.7173 -0.00019270176 0.00049135279 0.0010223986 -0.0020918567 -2164.7173 0 1331500 -2164.7173 -2164.7173 1.1117904e-05 9.3792202e-06 1.087549e-05 1.3099002e-05 -2164.7173 0 1331600 -2164.7173 -2164.7173 5.8018613e-08 -1.2173845e-08 8.5050106e-08 1.0117958e-07 -2164.7173 0 1331700 -2164.7173 -2164.7173 -2.5814035e-07 -5.968997e-07 -1.7436781e-07 -3.1535367e-09 -2164.7173 0 1331733 -2164.7173 -2164.7173 -5.8738409e-08 -6.5397449e-08 -3.6066813e-07 2.4985035e-07 -2164.7173 0 Loop time of 1.58837 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.71372525 -2164.71731618 -2164.71731618 Force two-norm initial, final = 3.49301 1.68191e-09 Force max component initial, final = 3.32503 1.35349e-09 Final line search alpha, max atom move = 1 1.35349e-09 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 73.47 Neigh | 0.22191 | 0.22191 | 0.22191 | 0.0 | 13.97 Comm | 0.063756 | 0.063756 | 0.063756 | 0.0 | 4.01 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1345 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 268 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331733 -2165.1087 -2165.1087 -511.16499 297.27181 -294.14096 -1536.6258 -2165.1087 0 1331800 -2165.1198 -2165.1198 11.072214 -57.630608 78.496579 12.350671 -2165.1198 0 1331900 -2165.1202 -2165.1202 -2.8694887 -3.6650575 3.599787 -8.5431957 -2165.1202 0 1332000 -2165.1203 -2165.1203 1.9067617 0.29356368 2.358356 3.0683655 -2165.1203 0 1332100 -2165.1203 -2165.1203 0.19304368 0.159904 -0.37678222 0.79600926 -2165.1203 0 1332200 -2165.1203 -2165.1203 -0.2494849 0.89386534 -0.50476236 -1.1375577 -2165.1203 0 1332300 -2165.1203 -2165.1203 0.10950436 1.1349206 -0.13330246 -0.67310511 -2165.1203 0 1332400 -2165.1203 -2165.1203 -0.033468719 -0.00729677 -0.035590224 -0.057519162 -2165.1203 0 1332500 -2165.1203 -2165.1203 -0.0060388686 0.023245615 -0.019846905 -0.021515316 -2165.1203 0 1332600 -2165.1203 -2165.1203 -0.0021739672 0.0038568072 -0.0039048394 -0.0064738693 -2165.1203 0 1332700 -2165.1203 -2165.1203 -0.0057515195 -0.0075802231 -0.0015879306 -0.0080864048 -2165.1203 0 1332800 -2165.1203 -2165.1203 -0.0077477759 -0.0051835787 -0.0101673 -0.0078924494 -2165.1203 0 1332900 -2165.1203 -2165.1203 -9.1419891e-05 8.7553767e-06 -0.00016340641 -0.00011960864 -2165.1203 0 1333000 -2165.1203 -2165.1203 -1.116119e-05 -1.0019643e-05 -1.2032693e-05 -1.1431232e-05 -2165.1203 0 1333100 -2165.1203 -2165.1203 7.0556748e-09 -7.1424475e-08 1.665257e-07 -7.3934202e-08 -2165.1203 0 1333143 -2165.1203 -2165.1203 2.0178586e-08 -1.6857298e-08 2.4734537e-08 5.2658519e-08 -2165.1203 0 Loop time of 1.916 on 1 procs for 1410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.10867172 -2165.12025977 -2165.12025977 Force two-norm initial, final = 6.08019 2.32685e-10 Force max component initial, final = 5.76649 1.97615e-10 Final line search alpha, max atom move = 1 1.97615e-10 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 74.46 Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 13.02 Comm | 0.075538 | 0.075538 | 0.075538 | 0.0 | 3.94 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.06 Other | | 0.1628 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 302 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333143 -2165.6748 -2165.6748 -761.34173 387.71157 -468.78358 -2202.9532 -2165.6748 0 1333200 -2165.697 -2165.697 -64.736727 -255.42217 32.198853 29.013139 -2165.697 0 1333300 -2165.6984 -2165.6984 -34.848207 -43.379657 21.236672 -82.401636 -2165.6984 0 1333400 -2165.6986 -2165.6986 -4.1312257 -41.766352 -20.913443 50.286118 -2165.6986 0 1333500 -2165.6987 -2165.6987 -0.97608078 0.42146681 -0.45256054 -2.8971486 -2165.6987 0 1333600 -2165.6987 -2165.6987 -0.6761937 -0.79771886 -0.3622056 -0.86865666 -2165.6987 0 1333700 -2165.6987 -2165.6987 0.021766186 -0.13253898 0.5028627 -0.30502516 -2165.6987 0 1333800 -2165.6987 -2165.6987 0.10724078 -0.16404674 -0.54942812 1.0351972 -2165.6987 0 1333900 -2165.6987 -2165.6987 0.0046246625 0.034044596 -0.016584316 -0.0035862925 -2165.6987 0 1333969 -2165.6987 -2165.6987 0.00022335106 -0.00027051034 0.004365512 -0.0034249484 -2165.6987 0 Loop time of 1.33708 on 1 procs for 826 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 = -2165.6748269 -2165.698689 -2165.698689 Force two-norm initial, final = 8.72133 2.22673e-05 Force max component initial, final = 8.26587 1.63772e-05 Final line search alpha, max atom move = 1 1.63772e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83392 | 0.83392 | 0.83392 | 0.0 | 62.37 Neigh | 0.3477 | 0.3477 | 0.3477 | 0.0 | 26.00 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 4.37 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.09619 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 422 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333969 -2166.3976 -2166.3976 -958.74725 505.10976 -619.08678 -2762.2647 -2166.3976 0 1334000 -2166.4311 -2166.4311 9.2433795 278.8267 -16.307842 -234.78872 -2166.4311 0 1334100 -2166.4352 -2166.4352 17.765108 8.2285549 38.801689 6.2650791 -2166.4352 0 1334200 -2166.4358 -2166.4358 -15.434251 -21.150269 -21.532318 -3.6201666 -2166.4358 0 1334300 -2166.4358 -2166.4358 -0.92604902 -2.8022208 -1.6065839 1.6306576 -2166.4358 0 1334400 -2166.4358 -2166.4358 -0.010102996 -0.79129958 -0.79153768 1.5525283 -2166.4358 0 1334500 -2166.4358 -2166.4358 -0.034555021 -0.18326749 0.045521081 0.03408134 -2166.4358 0 1334600 -2166.4358 -2166.4358 -0.23516666 -0.31804817 -0.40146702 0.014015217 -2166.4358 0 1334700 -2166.4358 -2166.4358 0.031847747 -0.00057738118 0.064870847 0.031249776 -2166.4358 0 1334800 -2166.4358 -2166.4358 -0.026691178 -0.0038004181 -0.045566989 -0.030706128 -2166.4358 0 1334900 -2166.4358 -2166.4358 0.0067667866 -0.0030366715 0.012888381 0.010448651 -2166.4358 0 1334999 -2166.4358 -2166.4358 0.00011142143 0.00090348741 -0.0001137456 -0.00045547753 -2166.4358 0 Loop time of 1.59361 on 1 procs for 1030 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.39757424 -2166.43577571 -2166.43577571 Force two-norm initial, final = 10.9711 3.85757e-06 Force max component initial, final = 10.3624 3.38825e-06 Final line search alpha, max atom move = 1 3.38825e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 65.35 Neigh | 0.36186 | 0.36186 | 0.36186 | 0.0 | 22.71 Comm | 0.068168 | 0.068168 | 0.068168 | 0.0 | 4.28 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.121 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 440 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334999 -2167.2477 -2167.2477 -1098.8556 599.83506 -754.70745 -3141.6945 -2167.2477 0 1335000 -2167.25 -2167.25 452.82343 958.40348 432.93123 -32.864435 -2167.25 0 1335100 -2167.2984 -2167.2984 -62.344375 -112.12383 263.91865 -338.82795 -2167.2984 0 1335200 -2167.2994 -2167.2994 2.3573655 -0.94796371 4.9959745 3.0240856 -2167.2994 0 1335300 -2167.2994 -2167.2994 -0.5022603 -1.4675329 -0.54892658 0.50967862 -2167.2994 0 1335400 -2167.2994 -2167.2994 6.2681383 13.995391 2.3664018 2.4426221 -2167.2994 0 1335500 -2167.2994 -2167.2994 -0.27793201 -0.30362383 -0.79956566 0.26939347 -2167.2994 0 1335600 -2167.2994 -2167.2994 -0.084373504 -0.043085444 -0.14310956 -0.066925512 -2167.2994 0 1335700 -2167.2994 -2167.2994 -0.079180096 -0.02694577 -0.14953897 -0.061055544 -2167.2994 0 1335800 -2167.2994 -2167.2994 0.0035106234 -0.0287098 0.0058415176 0.033400152 -2167.2994 0 1335836 -2167.2994 -2167.2994 0.037664536 0.071502133 0.031505964 0.009985511 -2167.2994 0 Loop time of 1.25973 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.24771387 -2167.29937773 -2167.29937773 Force two-norm initial, final = 12.5407 0.000295488 Force max component initial, final = 11.7828 0.00026806 Final line search alpha, max atom move = 1 0.00026806 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84952 | 0.84952 | 0.84952 | 0.0 | 67.44 Neigh | 0.25724 | 0.25724 | 0.25724 | 0.0 | 20.42 Comm | 0.053596 | 0.053596 | 0.053596 | 0.0 | 4.25 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.09844 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 311 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335836 -2168.1698 -2168.1698 -1164.8127 729.29135 -870.16978 -3353.5597 -2168.1698 0 1335900 -2168.2262 -2168.2262 65.223115 -126.99896 181.69383 140.97447 -2168.2262 0 1336000 -2168.2284 -2168.2284 -27.178347 -17.214 -67.515321 3.1942801 -2168.2284 0 1336100 -2168.2287 -2168.2287 0.0044627278 16.11834 -4.3404159 -11.764536 -2168.2287 0 1336200 -2168.2287 -2168.2287 3.6376933 -0.11859851 8.1022996 2.9293789 -2168.2287 0 1336300 -2168.2287 -2168.2287 -0.66604596 -0.36642133 -0.57470781 -1.0570087 -2168.2287 0 1336400 -2168.2287 -2168.2287 0.027049627 0.065430964 0.13623445 -0.12051653 -2168.2287 0 1336433 -2168.2287 -2168.2287 -0.082547644 0.014953761 -0.20859518 -0.054001509 -2168.2287 0 Loop time of 1.06658 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.16975186 -2168.22872419 -2168.22872419 Force two-norm initial, final = 13.5029 0.000810469 Force max component initial, final = 12.5737 0.000781919 Final line search alpha, max atom move = 1 0.000781919 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6051 | 0.6051 | 0.6051 | 0.0 | 56.73 Neigh | 0.34098 | 0.34098 | 0.34098 | 0.0 | 31.97 Comm | 0.048476 | 0.048476 | 0.048476 | 0.0 | 4.55 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.07136 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 401 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336433 -2169.0635 -2169.0635 -1080.4775 856.25153 -962.45058 -3135.2334 -2169.0635 0 1336500 -2169.1156 -2169.1156 -94.727166 -162.8396 -22.729308 -98.612591 -2169.1156 0 1336600 -2169.1171 -2169.1171 -5.7105472 -7.4907817 -7.6208163 -2.0200437 -2169.1171 0 1336700 -2169.1171 -2169.1171 0.75452312 -3.960154 -0.15868886 6.3824122 -2169.1171 0 1336800 -2169.1171 -2169.1171 3.7447004 3.492828 4.2253774 3.5158958 -2169.1171 0 1336900 -2169.1171 -2169.1171 0.059122939 0.15675653 -0.64344048 0.66405277 -2169.1171 0 1337000 -2169.1172 -2169.1172 -0.23356881 -0.66978704 -0.58407914 0.55315976 -2169.1172 0 1337100 -2169.1172 -2169.1172 -0.090506767 0.50791777 -0.59947375 -0.17996431 -2169.1172 0 1337200 -2169.1172 -2169.1172 -0.19415809 0.335314 -0.83955311 -0.078235153 -2169.1172 0 1337300 -2169.1172 -2169.1172 0.0097873593 0.00036950322 0.00052337665 0.028469198 -2169.1172 0 1337400 -2169.1172 -2169.1172 -0.004822838 -0.011151782 -0.0048935022 0.0015767706 -2169.1172 0 1337500 -2169.1172 -2169.1172 0.034410836 0.0031745191 0.071634978 0.028423011 -2169.1172 0 1337593 -2169.1172 -2169.1172 6.6089958e-05 0.00033729498 0.00014298584 -0.00028201094 -2169.1172 0 Loop time of 1.73913 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.06350177 -2169.1171509 -2169.1171509 Force two-norm initial, final = 12.9228 3.7378e-06 Force max component initial, final = 11.7515 1.26367e-06 Final line search alpha, max atom move = 1 1.26367e-06 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 67.72 Neigh | 0.35073 | 0.35073 | 0.35073 | 0.0 | 20.17 Comm | 0.072997 | 0.072997 | 0.072997 | 0.0 | 4.20 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.06 Other | | 0.1364 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 420 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337593 -2169.7748 -2169.7748 -861.02387 926.02698 -1020.1361 -2488.9625 -2169.7748 0 1337600 -2169.7965 -2169.7965 -51.538256 -566.18416 -54.543625 466.11301 -2169.7965 0 1337700 -2169.8079 -2169.8079 19.870141 -15.132039 39.6547 35.087763 -2169.8079 0 1337800 -2169.8081 -2169.8081 3.4506202 1.5686534 7.9528252 0.83038214 -2169.8081 0 1337900 -2169.8081 -2169.8081 2.7493385 5.1368744 1.9569808 1.1541601 -2169.8081 0 1338000 -2169.8081 -2169.8081 0.64934775 0.013621345 0.86071919 1.0737027 -2169.8081 0 1338100 -2169.8081 -2169.8081 0.17788055 0.1738635 0.19771146 0.16206668 -2169.8081 0 1338200 -2169.8081 -2169.8081 -1.4509388 -1.8612123 -1.3815168 -1.1100872 -2169.8081 0 1338300 -2169.8081 -2169.8081 -0.0078878276 0.0457178 -0.079261547 0.0098802647 -2169.8081 0 1338342 -2169.8081 -2169.8081 5.0500556e-05 -0.031852621 -0.0047059906 0.036710113 -2169.8081 0 Loop time of 1.22842 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.77483338 -2169.80811927 -2169.80811927 Force two-norm initial, final = 10.8223 0.000183191 Force max component initial, final = 9.32654 0.000137567 Final line search alpha, max atom move = 1 0.000137567 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75688 | 0.75688 | 0.75688 | 0.0 | 61.61 Neigh | 0.32685 | 0.32685 | 0.32685 | 0.0 | 26.61 Comm | 0.054723 | 0.054723 | 0.054723 | 0.0 | 4.45 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.08913 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 396 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338342 -2170.1031 -2170.1031 -372.18143 996.285 -980.52079 -1132.3085 -2170.1031 0 1338400 -2170.1102 -2170.1102 -83.18019 -141.63209 -28.943153 -78.965329 -2170.1102 0 1338500 -2170.1104 -2170.1104 2.2883063 1.1373247 4.7960351 0.93155904 -2170.1104 0 1338600 -2170.1104 -2170.1104 0.075134205 0.51941173 1.3470164 -1.6410255 -2170.1104 0 1338700 -2170.1104 -2170.1104 -0.24574525 -0.11992645 -0.3215535 -0.29575578 -2170.1104 0 1338800 -2170.1104 -2170.1104 -0.44778869 -0.75354592 -0.35020256 -0.2396176 -2170.1104 0 1338900 -2170.1104 -2170.1104 0.15836655 0.25388666 0.11336762 0.10784537 -2170.1104 0 1339000 -2170.1104 -2170.1104 -0.028082543 -0.031926914 -0.051195722 -0.0011249936 -2170.1104 0 1339100 -2170.1104 -2170.1104 -0.070829512 -0.19627816 0.47427735 -0.49048773 -2170.1104 0 1339200 -2170.1104 -2170.1104 0.030939531 0.027619626 0.040463867 0.024735099 -2170.1104 0 1339300 -2170.1104 -2170.1104 -0.01252874 -0.011319193 -0.019236789 -0.0070302386 -2170.1104 0 1339400 -2170.1104 -2170.1104 -0.0068990472 -0.0050774413 -0.0055692185 -0.010050482 -2170.1104 0 1339428 -2170.1104 -2170.1104 0.010948889 0.010161067 0.011308736 0.011376863 -2170.1104 0 Loop time of 1.50474 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.10310349 -2170.11044616 -2170.11044616 Force two-norm initial, final = 6.79352 7.183e-05 Force max component initial, final = 4.24205 4.26235e-05 Final line search alpha, max atom move = 1 4.26235e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 73.01 Neigh | 0.2163 | 0.2163 | 0.2163 | 0.0 | 14.37 Comm | 0.061182 | 0.061182 | 0.061182 | 0.0 | 4.07 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.1274 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339428 -2169.866 -2169.866 334.08976 987.68096 -843.6011 858.18941 -2169.866 0 1339500 -2169.87 -2169.87 -23.134016 -17.183303 -58.748977 6.5302315 -2169.87 0 1339600 -2169.8701 -2169.8701 0.71390245 3.3076386 -1.3868816 0.22095041 -2169.8701 0 1339700 -2169.8701 -2169.8701 0.51284635 0.8041524 0.41603732 0.31834933 -2169.8701 0 1339800 -2169.8701 -2169.8701 -0.083289372 -0.083408914 0.011153149 -0.17761235 -2169.8701 0 1339900 -2169.8701 -2169.8701 0.0077792578 -0.055441454 0.036821201 0.041958026 -2169.8701 0 1340000 -2169.8701 -2169.8701 0.013982753 0.010440417 0.040932413 -0.0094245727 -2169.8701 0 1340100 -2169.8701 -2169.8701 -7.4123037e-05 -0.00034107055 0.0008686182 -0.00074991676 -2169.8701 0 1340200 -2169.8701 -2169.8701 1.1260019e-06 1.2804329e-06 1.0208922e-06 1.0766807e-06 -2169.8701 0 1340236 -2169.8701 -2169.8701 1.6558958e-08 -1.0658893e-10 5.6655618e-08 -6.8721565e-09 -2169.8701 0 Loop time of 1.13491 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.86600391 -2169.87008093 -2169.87008093 Force two-norm initial, final = 5.8679 2.61239e-10 Force max component initial, final = 3.6999 2.12281e-10 Final line search alpha, max atom move = 1 2.12281e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81734 | 0.81734 | 0.81734 | 0.0 | 72.02 Neigh | 0.17571 | 0.17571 | 0.17571 | 0.0 | 15.48 Comm | 0.046243 | 0.046243 | 0.046243 | 0.0 | 4.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.09474 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 214 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340236 -2169.0122 -2169.0122 1132.5315 875.66899 -624.99512 3146.9207 -2169.0122 0 1340300 -2169.0576 -2169.0576 -24.125765 -69.692342 -45.262807 42.577852 -2169.0576 0 1340400 -2169.0586 -2169.0586 3.9055252 -4.9957845 29.750856 -13.038496 -2169.0586 0 1340500 -2169.0586 -2169.0586 0.71991317 -1.1675946 2.8372558 0.49007833 -2169.0586 0 1340600 -2169.0586 -2169.0586 -0.073183214 -0.91790456 1.6278253 -0.92947038 -2169.0586 0 1340700 -2169.0586 -2169.0586 0.46498595 0.35766869 0.42804165 0.60924752 -2169.0586 0 1340800 -2169.0586 -2169.0586 0.30437293 0.25908644 0.40831823 0.24571412 -2169.0586 0 1340900 -2169.0586 -2169.0586 -0.016222965 -0.23111887 -0.18501688 0.36746686 -2169.0586 0 1341000 -2169.0586 -2169.0586 -0.0032129875 -0.019369475 -0.0089221648 0.018652677 -2169.0586 0 1341100 -2169.0586 -2169.0586 -0.00058076734 0.0037825533 -0.0003179473 -0.005206908 -2169.0586 0 1341200 -2169.0586 -2169.0586 -0.0022583064 -0.0027561015 -0.0016087449 -0.0024100728 -2169.0586 0 1341300 -2169.0586 -2169.0586 -0.00010079628 -8.7334275e-05 -0.00016228249 -5.2772061e-05 -2169.0586 0 1341400 -2169.0586 -2169.0586 -1.319282e-09 -4.9161226e-08 -7.31627e-08 1.1836608e-07 -2169.0586 0 1341450 -2169.0586 -2169.0586 4.3954674e-08 5.5063857e-08 4.3852276e-08 3.294789e-08 -2169.0586 0 Loop time of 1.71793 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.0121507 -2169.0586459 -2169.0586459 Force two-norm initial, final = 12.684 3.38571e-10 Force max component initial, final = 11.7894 2.06331e-10 Final line search alpha, max atom move = 1 2.06331e-10 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 71.21 Neigh | 0.28324 | 0.28324 | 0.28324 | 0.0 | 16.49 Comm | 0.069916 | 0.069916 | 0.069916 | 0.0 | 4.07 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1402 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 347 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341450 -2167.6789 -2167.6789 1835.9945 688.04435 -374.94925 5194.8884 -2167.6789 0 1341500 -2167.7904 -2167.7904 -385.30833 -835.69293 -577.09348 256.86142 -2167.7904 0 1341600 -2167.7974 -2167.7974 41.681387 88.900838 12.97542 23.167902 -2167.7974 0 1341700 -2167.7975 -2167.7975 4.1775061 15.900867 3.9199115 -7.28826 -2167.7975 0 1341800 -2167.7975 -2167.7975 -6.1105745 -2.3331819 -12.691855 -3.3066867 -2167.7975 0 1341900 -2167.7975 -2167.7975 -0.4395671 0.3488422 -0.78463785 -0.88290564 -2167.7975 0 1342000 -2167.7975 -2167.7975 -0.94456756 -1.0296745 -1.0730082 -0.73102001 -2167.7975 0 1342100 -2167.7975 -2167.7975 0.010531186 0.0056004745 0.01544348 0.010549604 -2167.7975 0 1342196 -2167.7975 -2167.7975 0.00017457515 0.00056003642 -0.00030886638 0.0002725554 -2167.7975 0 Loop time of 1.21467 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.67893359 -2167.7975327 -2167.7975327 Force two-norm initial, final = 20.0659 3.85956e-06 Force max component initial, final = 19.4666 2.09956e-06 Final line search alpha, max atom move = 1 2.09956e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75216 | 0.75216 | 0.75216 | 0.0 | 61.92 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 26.39 Comm | 0.053655 | 0.053655 | 0.053655 | 0.0 | 4.42 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.08744 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 392 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342196 -2166.1062 -2166.1062 2244.4912 385.96933 -199.42602 6546.9304 -2166.1062 0 1342200 -2166.1286 -2166.1286 -2785.2662 -4859.7178 -5120.976 1624.895 -2166.1286 0 1342300 -2166.2839 -2166.2839 130.58223 210.54657 9.0136853 172.18644 -2166.2839 0 1342400 -2166.2847 -2166.2847 -15.434643 -13.527526 -17.917776 -14.858626 -2166.2847 0 1342500 -2166.2847 -2166.2847 0.4495682 1.751129 0.94201876 -1.3444432 -2166.2847 0 1342600 -2166.2847 -2166.2847 0.56096767 -0.36623194 4.7460417 -2.6969067 -2166.2847 0 1342700 -2166.2847 -2166.2847 0.6041552 -0.51633994 0.89335502 1.4354505 -2166.2847 0 1342800 -2166.2847 -2166.2847 0.025861924 0.037824646 -0.0063692884 0.046130414 -2166.2847 0 1342900 -2166.2847 -2166.2847 0.00067103831 -0.088168336 0.15355844 -0.063376992 -2166.2847 0 1343000 -2166.2847 -2166.2847 9.8062095e-05 0.00058533845 0.00056532213 -0.00085647429 -2166.2847 0 1343100 -2166.2847 -2166.2847 -0.0013279356 -0.002107471 -0.0017138595 -0.00016247634 -2166.2847 0 1343189 -2166.2847 -2166.2847 -1.510552e-05 -4.3224031e-05 -7.5088386e-05 7.2995858e-05 -2166.2847 0 Loop time of 1.51405 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 = -2166.10617731 -2166.28472609 -2166.28472609 Force two-norm initial, final = 25.0651 4.40707e-07 Force max component initial, final = 24.5429 2.81626e-07 Final line search alpha, max atom move = 1 2.81626e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 66.84 Neigh | 0.3205 | 0.3205 | 0.3205 | 0.0 | 21.17 Comm | 0.063839 | 0.063839 | 0.063839 | 0.0 | 4.22 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1167 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 390 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343189 -2164.5012 -2164.5012 2379.8882 114.86338 -35.083241 7059.8845 -2164.5012 0 1343200 -2164.6592 -2164.6592 -3298.3955 -3955.2319 -4061.1734 -1878.7813 -2164.6592 0 1343300 -2164.7023 -2164.7023 262.18634 520.69942 161.63938 104.22023 -2164.7023 0 1343400 -2164.7035 -2164.7035 -12.169513 -61.319829 11.139678 13.671613 -2164.7035 0 1343500 -2164.7036 -2164.7036 5.1644224 4.083135 1.8975418 9.5125904 -2164.7036 0 1343600 -2164.7037 -2164.7037 0.92060735 4.2940439 0.977471 -2.5096929 -2164.7037 0 1343700 -2164.7037 -2164.7037 0.18576613 -0.0074446818 -0.22167234 0.78641541 -2164.7037 0 1343800 -2164.7037 -2164.7037 -0.053951547 -0.021226091 -0.10009586 -0.040532689 -2164.7037 0 1343900 -2164.7037 -2164.7037 -0.0023643986 -0.0024869 -0.0026523617 -0.0019539342 -2164.7037 0 1344000 -2164.7037 -2164.7037 -2.5945908e-05 -3.3694024e-05 -6.1910067e-05 1.7766366e-05 -2164.7037 0 1344100 -2164.7037 -2164.7037 -3.3591773e-07 -1.2395642e-07 4.7165134e-09 -8.885133e-07 -2164.7037 0 1344197 -2164.7037 -2164.7037 1.9408667e-08 2.3509839e-08 1.2614267e-08 2.2101896e-08 -2164.7037 0 Loop time of 1.57775 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.50118751 -2164.70366622 -2164.70366622 Force two-norm initial, final = 26.9802 1.42238e-10 Force max component initial, final = 26.4792 8.82365e-11 Final line search alpha, max atom move = 1 8.82365e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 64.45 Neigh | 0.37278 | 0.37278 | 0.37278 | 0.0 | 23.63 Comm | 0.068267 | 0.068267 | 0.068267 | 0.0 | 4.33 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1188 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 454 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344197 -2162.9881 -2162.9881 2321.4064 -79.952414 49.401873 6994.7697 -2162.9881 0 1344200 -2163.0023 -2163.0023 1453.1596 879.08995 740.52427 2739.8646 -2163.0023 0 1344300 -2163.182 -2163.182 -256.45669 338.88966 -611.39197 -496.86776 -2163.182 0 1344400 -2163.1828 -2163.1828 5.1487055 4.7937465 5.0554038 5.5969662 -2163.1828 0 1344500 -2163.1828 -2163.1828 0.33160293 0.60948259 1.8090475 -1.4237213 -2163.1828 0 1344600 -2163.1828 -2163.1828 -1.4517528 0.73423207 0.56765603 -5.6571464 -2163.1828 0 1344700 -2163.1828 -2163.1828 -0.47138702 -0.59639297 -0.1475085 -0.6702596 -2163.1828 0 1344800 -2163.1828 -2163.1828 0.015105219 -0.0084645639 0.0032151112 0.050565109 -2163.1828 0 1344900 -2163.1828 -2163.1828 0.015171211 0.003130633 0.044374142 -0.0019911436 -2163.1828 0 1344988 -2163.1828 -2163.1828 2.4660606e-05 0.00039403773 -0.00058609279 0.00026603688 -2163.1828 0 Loop time of 1.32307 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.9880792 -2163.18284169 -2163.18284169 Force two-norm initial, final = 26.7296 2.83737e-06 Force max component initial, final = 26.2494 2.20054e-06 Final line search alpha, max atom move = 1 2.20054e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79857 | 0.79857 | 0.79857 | 0.0 | 60.36 Neigh | 0.36974 | 0.36974 | 0.36974 | 0.0 | 27.95 Comm | 0.060025 | 0.060025 | 0.060025 | 0.0 | 4.54 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.09387 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 448 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344988 -2161.6255 -2161.6255 2142.7834 -217.41677 94.398566 6551.3685 -2161.6255 0 1345000 -2161.7612 -2161.7612 -169.9075 -183.90633 -215.36708 -110.44909 -2161.7612 0 1345100 -2161.7934 -2161.7934 -40.694422 -108.17789 -30.167303 16.261929 -2161.7934 0 1345200 -2161.7942 -2161.7942 -13.544694 4.7867084 -43.390361 -2.0304299 -2161.7942 0 1345300 -2161.7943 -2161.7943 0.72240568 0.76641093 0.64438387 0.75642224 -2161.7943 0 1345400 -2161.7943 -2161.7943 0.024150967 0.090181519 -0.14445365 0.12672504 -2161.7943 0 1345500 -2161.7943 -2161.7943 -0.1188699 -0.45589475 0.13318439 -0.033899348 -2161.7943 0 1345600 -2161.7943 -2161.7943 -0.12810845 -0.31476687 0.045642841 -0.11520131 -2161.7943 0 1345700 -2161.7943 -2161.7943 0.029121195 0.025705056 0.046048158 0.015610369 -2161.7943 0 1345800 -2161.7943 -2161.7943 -0.00062385808 1.7441157e-05 -0.00041128347 -0.0014777319 -2161.7943 0 1345900 -2161.7943 -2161.7943 -0.0015142148 -0.001046483 -0.0013366341 -0.0021595273 -2161.7943 0 1345915 -2161.7943 -2161.7943 1.2072336e-05 0.00095678509 -0.00069663763 -0.00022393046 -2161.7943 0 Loop time of 1.39105 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.62547305 -2161.79426921 -2161.79426921 Force two-norm initial, final = 25.0462 4.71982e-06 Force max component initial, final = 24.5992 3.59483e-06 Final line search alpha, max atom move = 1 3.59483e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9359 | 0.9359 | 0.9359 | 0.0 | 67.28 Neigh | 0.28635 | 0.28635 | 0.28635 | 0.0 | 20.58 Comm | 0.058846 | 0.058846 | 0.058846 | 0.0 | 4.23 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1089 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 346 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345915 -2162.168 -2162.168 -512.41936 -119.56395 169.02345 -1586.7176 -2162.168 0 1346000 -2162.1799 -2162.1799 -7.4669963 17.616539 -9.259914 -30.757613 -2162.1799 0 1346100 -2162.1801 -2162.1801 0.89115133 0.61728768 1.1751484 0.88101788 -2162.1801 0 1346200 -2162.1801 -2162.1801 1.4317068 3.2059854 3.9023109 -2.813176 -2162.1801 0 1346300 -2162.1801 -2162.1801 0.97379634 4.083031 1.9708559 -3.1324979 -2162.1801 0 1346400 -2162.1801 -2162.1801 0.096259438 0.14599941 0.0071374866 0.13564142 -2162.1801 0 1346500 -2162.1801 -2162.1801 -0.79077288 -0.83049052 -2.3301828 0.7883547 -2162.1801 0 1346600 -2162.1801 -2162.1801 0.0090118419 0.18479677 0.028445202 -0.18620645 -2162.1801 0 1346700 -2162.1801 -2162.1801 0.00015353991 0.00054222931 -0.01170442 0.011622811 -2162.1801 0 1346800 -2162.1801 -2162.1801 0.0069717116 -0.0066067004 0.016455116 0.011066719 -2162.1801 0 1346900 -2162.1801 -2162.1801 0.0014115812 -0.0021618951 0.008163478 -0.0017668394 -2162.1801 0 Loop time of 1.42257 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.16803604 -2162.18011219 -2162.18011219 Force two-norm initial, final = 6.11557 3.43911e-05 Force max component initial, final = 5.96106 3.06637e-05 Final line search alpha, max atom move = 1 3.06637e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99476 | 0.99476 | 0.99476 | 0.0 | 69.93 Neigh | 0.25513 | 0.25513 | 0.25513 | 0.0 | 17.93 Comm | 0.057672 | 0.057672 | 0.057672 | 0.0 | 4.05 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1139 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 310 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346900 -2160.8284 -2160.8284 1910.6347 -282.57514 148.67378 5865.8056 -2160.8284 0 1347000 -2160.9594 -2160.9594 -232.07935 -30.664676 -254.69347 -410.8799 -2160.9594 0 1347100 -2160.9618 -2160.9618 -3.1762409 16.108759 -18.882297 -6.7551848 -2160.9618 0 1347200 -2160.9619 -2160.9619 -5.0130446 -9.8289691 -15.872282 10.662117 -2160.9619 0 1347300 -2160.9619 -2160.9619 -0.19873482 0.073493588 -1.122297 0.45259895 -2160.9619 0 1347400 -2160.9619 -2160.9619 0.097470599 -0.61859612 3.1098607 -2.1988528 -2160.9619 0 1347500 -2160.9619 -2160.9619 -0.11490047 -0.10478827 -0.10795672 -0.13195643 -2160.9619 0 1347600 -2160.9619 -2160.9619 0.0032061811 0.0022883614 0.0071200431 0.00021013891 -2160.9619 0 1347700 -2160.9619 -2160.9619 2.6155532e-05 -0.00011614643 0.00014465995 4.9953075e-05 -2160.9619 0 1347800 -2160.9619 -2160.9619 1.5263902e-06 -1.1216922e-06 2.9339323e-06 2.7669306e-06 -2160.9619 0 1347891 -2160.9619 -2160.9619 3.680533e-07 4.0529195e-07 9.1208747e-07 -2.1321953e-07 -2160.9619 0 Loop time of 1.58531 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 = -2160.82841599 -2160.96192047 -2160.96192047 Force two-norm initial, final = 22.4365 3.85218e-09 Force max component initial, final = 22.0335 3.42756e-09 Final line search alpha, max atom move = 1 3.42756e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99903 | 0.99903 | 0.99903 | 0.0 | 63.02 Neigh | 0.40244 | 0.40244 | 0.40244 | 0.0 | 25.39 Comm | 0.06831 | 0.06831 | 0.06831 | 0.0 | 4.31 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1144 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 488 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347891 -2159.8195 -2159.8195 1595.8995 -352.03794 141.4602 4998.2761 -2159.8195 0 1347900 -2159.8877 -2159.8877 231.41513 470.48041 495.2193 -271.45433 -2159.8877 0 1348000 -2159.9184 -2159.9184 1.8715849 11.916506 -1.7907888 -4.5109623 -2159.9184 0 1348100 -2159.919 -2159.919 53.693976 3.1208774 189.37322 -31.412166 -2159.919 0 1348200 -2159.9192 -2159.9192 2.7497616 4.0333441 -1.9735546 6.1894955 -2159.9192 0 1348300 -2159.9192 -2159.9192 0.78101362 -0.15231474 0.0057577018 2.4895979 -2159.9192 0 1348400 -2159.9192 -2159.9192 -0.20692799 -0.27337048 -0.19866528 -0.14874823 -2159.9192 0 1348500 -2159.9192 -2159.9192 0.0044763845 0.23221894 -0.039293771 -0.17949601 -2159.9192 0 1348600 -2159.9192 -2159.9192 0.22731905 0.27027745 0.25673483 0.15494488 -2159.9192 0 1348700 -2159.9192 -2159.9192 -0.084314479 -0.21782479 0.097103543 -0.13222219 -2159.9192 0 1348800 -2159.9192 -2159.9192 -0.12149791 -0.11455999 -0.11904709 -0.13088666 -2159.9192 0 1348900 -2159.9192 -2159.9192 -0.043194921 0.063927146 -0.088049887 -0.10546202 -2159.9192 0 1349000 -2159.9192 -2159.9192 0.014817471 -0.014486505 -0.00059336893 0.059532288 -2159.9192 0 1349019 -2159.9192 -2159.9192 0.0076803978 0.0083650632 0.0085219005 0.0061542297 -2159.9192 0 Loop time of 1.63636 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.81949608 -2159.91918326 -2159.91918326 Force two-norm initial, final = 19.1551 7.51504e-05 Force max component initial, final = 18.7841 3.20385e-05 Final line search alpha, max atom move = 1 3.20385e-05 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 69.45 Neigh | 0.30189 | 0.30189 | 0.30189 | 0.0 | 18.45 Comm | 0.066709 | 0.066709 | 0.066709 | 0.0 | 4.08 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.06 Other | | 0.13 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 366 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349019 -2158.9831 -2158.9831 1308.0577 -347.2286 105.50842 4165.8933 -2158.9831 0 1349100 -2159.0526 -2159.0526 -17.836556 -19.102119 -28.521544 -5.8860049 -2159.0526 0 1349200 -2159.0533 -2159.0533 10.232234 -11.596166 22.239813 20.053056 -2159.0533 0 1349300 -2159.0534 -2159.0534 -9.9094017 -15.530446 0.029058962 -14.226818 -2159.0534 0 1349400 -2159.0534 -2159.0534 -1.094479 -2.4092931 -0.5387884 -0.33535548 -2159.0534 0 1349500 -2159.0534 -2159.0534 0.26851832 2.1310951 -2.3960864 1.0705463 -2159.0534 0 1349600 -2159.0534 -2159.0534 0.033258676 -0.32221133 0.5156534 -0.093666041 -2159.0534 0 1349700 -2159.0534 -2159.0534 0.008837219 0.055874083 0.075041915 -0.10440434 -2159.0534 0 1349800 -2159.0534 -2159.0534 -0.099524605 -0.14373144 -0.03378897 -0.12105341 -2159.0534 0 1349900 -2159.0534 -2159.0534 -0.0025457605 0.02621323 -0.11089972 0.077049206 -2159.0534 0 1350000 -2159.0534 -2159.0534 -0.00044614591 0.0039386817 -0.0078107717 0.0025336522 -2159.0534 0 1350075 -2159.0534 -2159.0534 -3.2406591e-05 -2.8162413e-05 -2.0316638e-05 -4.8740721e-05 -2159.0534 0 Loop time of 1.5847 on 1 procs for 1056 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 = -2158.98308759 -2159.05337317 -2159.05337317 Force two-norm initial, final = 15.9818 1.43222e-06 Force max component initial, final = 15.6627 2.78744e-07 Final line search alpha, max atom move = 1 2.78744e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 68.48 Neigh | 0.31439 | 0.31439 | 0.31439 | 0.0 | 19.84 Comm | 0.06391 | 0.06391 | 0.06391 | 0.0 | 4.03 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.1201 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 384 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350075 -2158.3159 -2158.3159 1042.3863 -304.71366 95.076404 3336.7961 -2158.3159 0 1350100 -2158.3556 -2158.3556 -62.998003 -44.208417 12.026286 -156.81188 -2158.3556 0 1350200 -2158.3614 -2158.3614 -24.215048 14.710769 -28.092386 -59.263528 -2158.3614 0 1350300 -2158.3615 -2158.3615 -4.6530497 -6.6621713 -2.9650105 -4.3319673 -2158.3615 0 1350400 -2158.3615 -2158.3615 -1.2854715 -1.301369 -0.27932988 -2.2757156 -2158.3615 0 1350500 -2158.3615 -2158.3615 -0.59050933 -1.4963393 -0.11019125 -0.16499741 -2158.3615 0 1350600 -2158.3615 -2158.3615 0.10529405 -0.0032155895 0.30372741 0.015370327 -2158.3615 0 1350700 -2158.3615 -2158.3615 0.078162631 0.050897246 0.13292046 0.050670187 -2158.3615 0 1350800 -2158.3615 -2158.3615 -0.49980461 -1.1561442 -0.49370394 0.15043432 -2158.3615 0 1350818 -2158.3615 -2158.3615 -0.014882811 0.010247912 0.0016945366 -0.056590882 -2158.3615 0 Loop time of 1.17299 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.31589199 -2158.36149393 -2158.36149393 Force two-norm initial, final = 12.8124 0.000362176 Force max component initial, final = 12.5501 0.000212845 Final line search alpha, max atom move = 1 0.000212845 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74676 | 0.74676 | 0.74676 | 0.0 | 63.66 Neigh | 0.29048 | 0.29048 | 0.29048 | 0.0 | 24.76 Comm | 0.05002 | 0.05002 | 0.05002 | 0.0 | 4.26 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.08493 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 356 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350818 -2157.8112 -2157.8112 795.38241 -234.89982 83.662644 2537.3844 -2157.8112 0 1350900 -2157.8373 -2157.8373 12.412238 24.327979 5.4381368 7.4705986 -2157.8373 0 1351000 -2157.8377 -2157.8377 5.7742586 -0.795 12.234659 5.8831172 -2157.8377 0 1351100 -2157.8378 -2157.8378 5.0792001 4.9134423 6.6542917 3.6698664 -2157.8378 0 1351200 -2157.8378 -2157.8378 -0.13042872 0.056282797 -0.10212864 -0.34544031 -2157.8378 0 1351300 -2157.8378 -2157.8378 0.095853411 0.067121943 0.13689482 0.083543471 -2157.8378 0 1351400 -2157.8378 -2157.8378 -0.0021025129 -0.0012650654 0.0025739686 -0.0076164418 -2157.8378 0 1351415 -2157.8378 -2157.8378 0.0097303884 0.015122522 0.013927261 0.00014138186 -2157.8378 0 Loop time of 0.970172 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.81118833 -2157.83775942 -2157.83775942 Force two-norm initial, final = 9.74478 0.000114559 Force max component initial, final = 9.54624 5.6909e-05 Final line search alpha, max atom move = 1 5.6909e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60124 | 0.60124 | 0.60124 | 0.0 | 61.97 Neigh | 0.25688 | 0.25688 | 0.25688 | 0.0 | 26.48 Comm | 0.042362 | 0.042362 | 0.042362 | 0.0 | 4.37 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.06905 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 312 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351415 -2157.4635 -2157.4635 540.18096 -178.44181 51.794642 1747.19 -2157.4635 0 1351500 -2157.4761 -2157.4761 35.601316 48.340309 22.777304 35.686335 -2157.4761 0 1351600 -2157.4763 -2157.4763 -5.6766367 -4.9902141 -15.452809 3.413113 -2157.4763 0 1351700 -2157.4763 -2157.4763 0.79513631 1.4034916 -1.6174778 2.5993951 -2157.4763 0 1351800 -2157.4763 -2157.4763 0.19159529 -0.2491015 1.0569497 -0.23306227 -2157.4763 0 1351900 -2157.4763 -2157.4763 -0.24192925 -0.51028766 -0.51842273 0.30292264 -2157.4763 0 1352000 -2157.4763 -2157.4763 -0.0013688453 -0.040143026 -0.023698819 0.05973531 -2157.4763 0 1352029 -2157.4763 -2157.4763 -0.038105428 -0.053185056 -0.03009172 -0.031039509 -2157.4763 0 Loop time of 0.978388 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.4635412 -2157.47630155 -2157.47630155 Force two-norm initial, final = 6.71538 0.000320518 Force max component initial, final = 6.57488 0.000200177 Final line search alpha, max atom move = 1 0.000200177 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62163 | 0.62163 | 0.62163 | 0.0 | 63.54 Neigh | 0.24264 | 0.24264 | 0.24264 | 0.0 | 24.80 Comm | 0.042122 | 0.042122 | 0.042122 | 0.0 | 4.31 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.07128 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 296 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352029 -2157.268 -2157.268 309.16019 -81.53221 24.522137 984.49063 -2157.268 0 1352100 -2157.272 -2157.272 -4.7327245 -7.5163374 -2.1340108 -4.5478253 -2157.272 0 1352200 -2157.2721 -2157.2721 -2.6668497 -6.977587 4.0319727 -5.0549348 -2157.2721 0 1352300 -2157.2721 -2157.2721 0.012731697 1.0186665 -0.17762911 -0.8028423 -2157.2721 0 1352400 -2157.2721 -2157.2721 -0.43538244 -0.60722473 -0.12195206 -0.57697052 -2157.2721 0 1352500 -2157.2721 -2157.2721 -0.044013686 -0.090487422 0.045463332 -0.087016969 -2157.2721 0 1352600 -2157.2721 -2157.2721 -0.015248298 -0.030114182 0.015690183 -0.031320894 -2157.2721 0 1352700 -2157.2721 -2157.2721 -0.000807449 -0.01059393 0.0025298619 0.0056417213 -2157.2721 0 1352800 -2157.2721 -2157.2721 0.0020382493 -0.0068051474 0.00012627973 0.012793616 -2157.2721 0 1352802 -2157.2721 -2157.2721 -2.0233217e-05 0.001742011 -0.0020089471 0.00020623648 -2157.2721 0 Loop time of 1.06953 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 = -2157.26802013 -2157.2721102 -2157.2721102 Force two-norm initial, final = 3.77654 1.33534e-05 Force max component initial, final = 3.70535 7.56178e-06 Final line search alpha, max atom move = 1 7.56178e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78303 | 0.78303 | 0.78303 | 0.0 | 73.21 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 14.47 Comm | 0.042244 | 0.042244 | 0.042244 | 0.0 | 3.95 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.07 Other | | 0.08858 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352802 -2157.2239 -2157.2239 76.453309 -15.543968 12.296235 232.60766 -2157.2239 0 1352900 -2157.2241 -2157.2241 -0.71891456 -1.3518433 -0.81657577 0.011675416 -2157.2241 0 1353000 -2157.2241 -2157.2241 -0.052441373 1.4564822 5.1165344 -6.7303407 -2157.2241 0 1353100 -2157.2241 -2157.2241 0.13022518 -0.069811746 0.038606814 0.42188047 -2157.2241 0 1353200 -2157.2241 -2157.2241 0.038087516 0.039274962 0.019513291 0.055474294 -2157.2241 0 1353300 -2157.2241 -2157.2241 -0.0033179875 0.0025510611 -0.018919635 0.0064146115 -2157.2241 0 1353336 -2157.2241 -2157.2241 0.081342299 0.10520569 0.12178811 0.017033099 -2157.2241 0 Loop time of 0.760521 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.22386984 -2157.22410481 -2157.22410481 Force two-norm initial, final = 0.892451 0.000624157 Force max component initial, final = 0.875554 0.00045843 Final line search alpha, max atom move = 1 0.00045843 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53916 | 0.53916 | 0.53916 | 0.0 | 70.89 Neigh | 0.12894 | 0.12894 | 0.12894 | 0.0 | 16.95 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 4.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.06117 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353336 -2157.3295 -2157.3295 -139.70853 56.510832 6.0987466 -481.73517 -2157.3295 0 1353400 -2157.3305 -2157.3305 2.7901962 3.4839578 7.6402462 -2.7536154 -2157.3305 0 1353500 -2157.3305 -2157.3305 -13.013822 -24.24088 -17.664793 2.8642073 -2157.3305 0 1353600 -2157.3305 -2157.3305 -0.033700855 0.059699495 0.20213615 -0.36293821 -2157.3305 0 1353700 -2157.3305 -2157.3305 0.12548822 0.095950355 0.15894203 0.12157227 -2157.3305 0 1353800 -2157.3305 -2157.3305 -0.012832899 -0.011976446 -0.014044881 -0.01247737 -2157.3305 0 1353900 -2157.3305 -2157.3305 -0.0002130283 -0.0002268048 -4.6777971e-05 -0.00036550213 -2157.3305 0 1353943 -2157.3305 -2157.3305 3.0903104e-07 -1.2941732e-06 4.6624325e-07 1.755023e-06 -2157.3305 0 Loop time of 0.867913 on 1 procs for 607 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 = -2157.32949697 -2157.33054067 -2157.33054067 Force two-norm initial, final = 1.85501 9.84512e-09 Force max component initial, final = 1.81333 6.60621e-09 Final line search alpha, max atom move = 1 6.60621e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61416 | 0.61416 | 0.61416 | 0.0 | 70.76 Neigh | 0.14868 | 0.14868 | 0.14868 | 0.0 | 17.13 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 4.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.06941 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353943 -2157.5858 -2157.5858 -355.64116 144.96924 -19.655731 -1192.237 -2157.5858 0 1354000 -2157.5919 -2157.5919 -6.2937191 -9.4362526 -10.61095 1.1660455 -2157.5919 0 1354100 -2157.5922 -2157.5922 -0.82163158 -5.3841608 0.33861577 2.5806503 -2157.5922 0 1354200 -2157.5922 -2157.5922 -0.50514234 -0.75976048 -0.35304724 -0.40261929 -2157.5922 0 1354300 -2157.5922 -2157.5922 1.4350197 2.6254877 1.1569721 0.52259943 -2157.5922 0 1354400 -2157.5922 -2157.5922 -0.032802521 -0.014818161 -0.03770527 -0.045884131 -2157.5922 0 1354500 -2157.5922 -2157.5922 -0.03185017 -0.0033262264 -0.01117593 -0.081048352 -2157.5922 0 1354600 -2157.5922 -2157.5922 -0.0007471928 0.0014437063 -0.0013268233 -0.0023584613 -2157.5922 0 1354650 -2157.5922 -2157.5922 1.2937273e-05 -0.0031513606 0.0030588555 0.0001313169 -2157.5922 0 Loop time of 1.04141 on 1 procs for 707 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 = -2157.58581413 -2157.59221917 -2157.59221917 Force two-norm initial, final = 4.59138 1.65545e-05 Force max component initial, final = 4.48758 1.18602e-05 Final line search alpha, max atom move = 1 1.18602e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71446 | 0.71446 | 0.71446 | 0.0 | 68.60 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 19.40 Comm | 0.042767 | 0.042767 | 0.042767 | 0.0 | 4.11 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.06 Other | | 0.08136 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 242 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354650 -2157.9964 -2157.9964 -591.84093 171.65925 -55.299527 -1891.8825 -2157.9964 0 1354700 -2158.012 -2158.012 -95.393256 -198.28111 -161.24774 73.349079 -2158.012 0 1354800 -2158.0128 -2158.0128 -3.4284803 5.4087587 -2.8897269 -12.804473 -2158.0128 0 1354900 -2158.0128 -2158.0128 -6.8546972 -5.1717676 -12.754891 -2.6374331 -2158.0128 0 1355000 -2158.0128 -2158.0128 1.7462545 5.3685172 -2.0675359 1.937782 -2158.0128 0 1355100 -2158.0128 -2158.0128 -0.14769815 -0.68614323 -0.41382996 0.65687872 -2158.0128 0 1355200 -2158.0128 -2158.0128 -0.035248548 -0.068128334 -0.04823346 0.010616151 -2158.0128 0 1355300 -2158.0128 -2158.0128 -0.12843432 -0.22456955 -0.16497444 0.0042410398 -2158.0128 0 1355400 -2158.0128 -2158.0128 -0.032135471 -0.076971033 -0.018358047 -0.0010773341 -2158.0128 0 1355500 -2158.0128 -2158.0128 -0.001075578 -0.00082378079 -0.00013765573 -0.0022652976 -2158.0128 0 1355600 -2158.0128 -2158.0128 -0.0030954399 -0.0063659386 -0.00046475988 -0.0024556213 -2158.0128 0 1355700 -2158.0128 -2158.0128 -0.0020603353 -0.0062260661 0.0016464609 -0.0016014007 -2158.0128 0 1355800 -2158.0128 -2158.0128 -1.1655599e-07 1.8378372e-07 4.3717221e-08 -5.7716892e-07 -2158.0128 0 1355900 -2158.0128 -2158.0128 2.1204e-08 6.5034135e-09 1.0951774e-07 -5.2409151e-08 -2158.0128 0 1355932 -2158.0128 -2158.0128 -1.059515e-07 -4.4408736e-08 -1.1948144e-07 -1.5396432e-07 -2158.0128 0 Loop time of 1.74335 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.99644618 -2158.01282378 -2158.01282378 Force two-norm initial, final = 7.26396 7.53141e-10 Force max component initial, final = 7.12023 5.79454e-10 Final line search alpha, max atom move = 1 5.79454e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 74.62 Neigh | 0.22701 | 0.22701 | 0.22701 | 0.0 | 13.02 Comm | 0.067991 | 0.067991 | 0.067991 | 0.0 | 3.90 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.07 Other | | 0.146 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 272 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355932 -2158.5664 -2158.5664 -816.72361 206.316 -86.277062 -2570.2098 -2158.5664 0 1356000 -2158.5961 -2158.5961 -21.417392 -48.068127 -23.339091 7.1550412 -2158.5961 0 1356100 -2158.5972 -2158.5972 -3.0872785 -0.67269799 -5.009178 -3.5799596 -2158.5972 0 1356200 -2158.5972 -2158.5972 -2.7049658 -1.8221689 -1.8860353 -4.4066931 -2158.5972 0 1356300 -2158.5973 -2158.5973 0.21430979 0.12395669 0.12244662 0.39652605 -2158.5973 0 1356400 -2158.5973 -2158.5973 -1.5624542 -2.3684682 -1.9929882 -0.32590635 -2158.5973 0 1356500 -2158.5973 -2158.5973 -0.089396186 -0.034661878 -0.057614321 -0.17591236 -2158.5973 0 1356600 -2158.5973 -2158.5973 -0.028233284 0.048638839 -0.059959497 -0.073379194 -2158.5973 0 1356700 -2158.5973 -2158.5973 0.032191938 0.048485498 0.032643685 0.015446631 -2158.5973 0 1356800 -2158.5973 -2158.5973 -0.0011777773 -0.0029159938 0.017378053 -0.017995391 -2158.5973 0 1356847 -2158.5973 -2158.5973 0.0089188642 0.0063895836 -0.0037328803 0.024099889 -2158.5973 0 Loop time of 1.41741 on 1 procs for 915 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 = -2158.56639075 -2158.59725505 -2158.59725505 Force two-norm initial, final = 9.86083 0.000113287 Force max component initial, final = 9.67133 9.0684e-05 Final line search alpha, max atom move = 1 9.0684e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92451 | 0.92451 | 0.92451 | 0.0 | 65.22 Neigh | 0.33089 | 0.33089 | 0.33089 | 0.0 | 23.34 Comm | 0.056639 | 0.056639 | 0.056639 | 0.0 | 4.00 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.1044 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 350 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356847 -2159.3014 -2159.3014 -1020.9497 256.56217 -91.964395 -3227.447 -2159.3014 0 1356900 -2159.3485 -2159.3485 -23.003976 93.09313 -129.08415 -33.020912 -2159.3485 0 1357000 -2159.3508 -2159.3508 4.3593233 -1.7479878 -5.1783982 20.004356 -2159.3508 0 1357100 -2159.3511 -2159.3511 -0.11835477 -0.42253031 -0.30644088 0.37390688 -2159.3511 0 1357200 -2159.3511 -2159.3511 3.508525 5.4233968 -0.39189024 5.4940685 -2159.3511 0 1357300 -2159.3511 -2159.3511 0.9205061 0.062298504 1.5847982 1.1144216 -2159.3511 0 1357400 -2159.3511 -2159.3511 0.67906868 0.90353792 0.8631673 0.27050084 -2159.3511 0 1357500 -2159.3511 -2159.3511 0.0034147112 0.060412212 -0.023960715 -0.026207363 -2159.3511 0 1357600 -2159.3511 -2159.3511 -0.031502223 -0.030741056 -0.032695089 -0.031070524 -2159.3511 0 1357609 -2159.3511 -2159.3511 0.016969576 -0.012177431 0.042163105 0.020923054 -2159.3511 0 Loop time of 1.23905 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.3013993 -2159.35112539 -2159.35112539 Force two-norm initial, final = 12.379 0.000309949 Force max component initial, final = 12.1412 0.000158566 Final line search alpha, max atom move = 1 0.000158566 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7705 | 0.7705 | 0.7705 | 0.0 | 62.18 Neigh | 0.32586 | 0.32586 | 0.32586 | 0.0 | 26.30 Comm | 0.053527 | 0.053527 | 0.053527 | 0.0 | 4.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.08832 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 392 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357609 -2160.2072 -2160.2072 -1235.6809 272.70865 -119.6363 -3860.1149 -2160.2072 0 1357700 -2160.2785 -2160.2785 230.58619 440.47278 112.95273 138.33307 -2160.2785 0 1357800 -2160.2801 -2160.2801 -2.1778897 -4.7032566 -3.9955951 2.1651825 -2160.2801 0 1357900 -2160.2801 -2160.2801 -3.625321 5.2757486 -9.5779749 -6.5737365 -2160.2801 0 1358000 -2160.2801 -2160.2801 -0.62456145 -0.74647758 -0.66622135 -0.46098543 -2160.2801 0 1358100 -2160.2801 -2160.2801 -2.3863159 -3.0878943 -2.436413 -1.6346403 -2160.2801 0 1358200 -2160.2801 -2160.2801 -4.3886759 0.72332711 -6.5331409 -7.356214 -2160.2801 0 1358300 -2160.2801 -2160.2801 -0.056055708 -0.089472138 -0.074609054 -0.0040859318 -2160.2801 0 1358400 -2160.2801 -2160.2801 0.027844145 0.032989764 0.021114673 0.029427997 -2160.2801 0 1358500 -2160.2801 -2160.2801 0.016404925 0.0025738087 0.016007726 0.03063324 -2160.2801 0 1358600 -2160.2801 -2160.2801 0.0055177141 0.012727344 0.0063650432 -0.0025392453 -2160.2801 0 1358700 -2160.2801 -2160.2801 -0.030649151 0.04613233 -0.15435563 0.016275849 -2160.2801 0 1358800 -2160.2801 -2160.2801 -0.005230791 -0.0050759845 -0.0066209893 -0.0039953993 -2160.2801 0 1358900 -2160.2801 -2160.2801 0.00011058222 0.00013484291 0.00019735757 -4.5383187e-07 -2160.2801 0 1359000 -2160.2801 -2160.2801 -7.9560252e-07 -1.4078002e-06 -2.5237365e-06 1.5447292e-06 -2160.2801 0 1359100 -2160.2801 -2160.2801 2.4944578e-08 5.1017498e-08 -3.5974467e-08 5.9790704e-08 -2160.2801 0 1359110 -2160.2801 -2160.2801 1.0493949e-08 7.1554518e-08 4.9843438e-09 -4.5057015e-08 -2160.2801 0 Loop time of 2.15164 on 1 procs for 1501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.20724125 -2160.28012244 -2160.28012244 Force two-norm initial, final = 14.7965 3.3606e-10 Force max component initial, final = 14.5165 2.68973e-10 Final line search alpha, max atom move = 1 2.68973e-10 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5193 | 1.5193 | 1.5193 | 0.0 | 70.61 Neigh | 0.37138 | 0.37138 | 0.37138 | 0.0 | 17.26 Comm | 0.086842 | 0.086842 | 0.086842 | 0.0 | 4.04 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.07 Other | | 0.1724 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 446 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359110 -2161.2875 -2161.2875 -1433.2229 264.12849 -125.78312 -4438.0139 -2161.2875 0 1359200 -2161.3841 -2161.3841 -18.27742 0.41828331 -16.340132 -38.910412 -2161.3841 0 1359300 -2161.3863 -2161.3863 12.520718 -16.561823 68.395329 -14.271352 -2161.3863 0 1359400 -2161.3864 -2161.3864 1.8807265 0.82084518 3.7383479 1.0829863 -2161.3864 0 1359500 -2161.3864 -2161.3864 -0.38323787 -1.8361214 -1.119625 1.8060327 -2161.3864 0 1359600 -2161.3864 -2161.3864 -0.15843127 -0.12350906 -0.18351278 -0.16827196 -2161.3864 0 1359700 -2161.3864 -2161.3864 0.023322807 0.037413462 0.0082516955 0.024303262 -2161.3864 0 1359800 -2161.3864 -2161.3864 -0.024285617 -0.11332758 -0.043066429 0.08353716 -2161.3864 0 1359802 -2161.3864 -2161.3864 -0.006181803 -0.0076673663 -0.010089134 -0.00078890872 -2161.3864 0 Loop time of 1.12736 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.28748099 -2161.38636839 -2161.38636839 Force two-norm initial, final = 16.9985 0.000136213 Force max component initial, final = 16.6832 3.79116e-05 Final line search alpha, max atom move = 1 3.79116e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69936 | 0.69936 | 0.69936 | 0.0 | 62.03 Neigh | 0.298 | 0.298 | 0.298 | 0.0 | 26.43 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 4.34 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.06 Other | | 0.08032 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 356 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359802 -2162.5368 -2162.5368 -1626.4542 228.4417 -118.5117 -4989.2925 -2162.5368 0 1359900 -2162.6599 -2162.6599 -68.088542 -160.22528 111.18187 -155.22222 -2162.6599 0 1360000 -2162.6626 -2162.6626 116.82981 21.403161 82.740879 246.34539 -2162.6626 0 1360100 -2162.6633 -2162.6633 -43.833952 -82.63022 -22.620085 -26.251552 -2162.6633 0 1360200 -2162.6636 -2162.6636 -6.2593061 -11.057686 -6.2605876 -1.4596445 -2162.6636 0 1360300 -2162.6637 -2162.6637 0.33196639 -0.22429772 0.47004899 0.75014789 -2162.6637 0 1360400 -2162.6637 -2162.6637 -0.46482979 -0.41886682 -0.40362804 -0.57199452 -2162.6637 0 1360500 -2162.6637 -2162.6637 0.057495196 0.008639603 0.0072291478 0.15661684 -2162.6637 0 1360600 -2162.6637 -2162.6637 0.071527159 0.035284124 0.070716197 0.10858116 -2162.6637 0 1360700 -2162.6637 -2162.6637 0.10278831 0.040889179 0.12395783 0.1435179 -2162.6637 0 1360800 -2162.6637 -2162.6637 -0.0055267907 -0.0088206289 -0.0077601112 3.678077e-07 -2162.6637 0 1360821 -2162.6637 -2162.6637 0.0051510379 0.0098529951 0.0027385328 0.0028615859 -2162.6637 0 Loop time of 1.68753 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.53678427 -2162.66367191 -2162.66367191 Force two-norm initial, final = 19.0885 4.04433e-05 Force max component initial, final = 18.7471 3.70004e-05 Final line search alpha, max atom move = 1 3.70004e-05 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 61.07 Neigh | 0.46352 | 0.46352 | 0.46352 | 0.0 | 27.47 Comm | 0.07357 | 0.07357 | 0.07357 | 0.0 | 4.36 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.1187 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 554 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360821 -2163.9352 -2163.9352 -1764.7583 160.07454 -103.22449 -5351.125 -2163.9352 0 1360900 -2164.0781 -2164.0781 -14.614693 34.353996 -59.165712 -19.032362 -2164.0781 0 1361000 -2164.0845 -2164.0845 -2.635876 -3.2611523 -3.2334464 -1.4130294 -2164.0845 0 1361100 -2164.0846 -2164.0846 -1.4142017 0.60064105 -3.1391223 -1.704124 -2164.0846 0 1361200 -2164.0846 -2164.0846 2.6346535 -1.4910411 -0.27596173 9.6709634 -2164.0846 0 1361300 -2164.0846 -2164.0846 -0.028210798 -0.071399388 0.011290753 -0.024523759 -2164.0846 0 1361397 -2164.0846 -2164.0846 -0.0072054728 -0.01571746 0.017765538 -0.023664496 -2164.0846 0 Loop time of 0.999274 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.93516154 -2164.08460174 -2164.08460174 Force two-norm initial, final = 20.4604 0.000131861 Force max component initial, final = 20.0965 8.88772e-05 Final line search alpha, max atom move = 1 8.88772e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58166 | 0.58166 | 0.58166 | 0.0 | 58.21 Neigh | 0.30499 | 0.30499 | 0.30499 | 0.0 | 30.52 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 4.47 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.06734 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 366 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361397 -2165.4277 -2165.4277 -1827.2887 58.275339 -42.913893 -5497.2276 -2165.4277 0 1361400 -2165.4376 -2165.4376 529.15337 -910.23402 -656.4641 3154.1582 -2165.4376 0 1361500 -2165.5866 -2165.5866 -44.125116 -149.87958 12.688873 4.8153592 -2165.5866 0 1361600 -2165.5888 -2165.5888 -29.803664 -55.466512 -15.814877 -18.129604 -2165.5888 0 1361700 -2165.5889 -2165.5889 -6.2736632 -8.2452978 -17.141473 6.5657807 -2165.5889 0 1361800 -2165.5889 -2165.5889 1.0992687 2.3718372 -0.11595808 1.0419271 -2165.5889 0 1361900 -2165.5889 -2165.5889 -0.33001926 0.49281056 2.4327666 -3.9156349 -2165.5889 0 1362000 -2165.5889 -2165.5889 -0.1970112 0.70590768 -1.5317076 0.2347663 -2165.5889 0 1362100 -2165.5889 -2165.5889 -0.5031357 -0.32579139 -0.97459434 -0.20902138 -2165.5889 0 1362200 -2165.5889 -2165.5889 -0.19386062 -0.37363633 -0.47648265 0.26853711 -2165.5889 0 1362300 -2165.5889 -2165.5889 0.14397527 0.047592655 0.10533208 0.27900107 -2165.5889 0 1362400 -2165.5889 -2165.5889 0.034846512 0.15049263 0.099690966 -0.14564406 -2165.5889 0 1362403 -2165.5889 -2165.5889 -0.093893983 0.020515655 -0.11486055 -0.18733705 -2165.5889 0 Loop time of 1.65052 on 1 procs for 1006 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.4276667 -2165.58894127 -2165.58894127 Force two-norm initial, final = 21.008 0.000893144 Force max component initial, final = 20.6342 0.000703225 Final line search alpha, max atom move = 1 0.000703225 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 62.55 Neigh | 0.42717 | 0.42717 | 0.42717 | 0.0 | 25.88 Comm | 0.070845 | 0.070845 | 0.070845 | 0.0 | 4.29 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.119 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 498 Dangerous builds = 357 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362403 -2166.9186 -2166.9186 -1805.982 -121.18878 16.010109 -5312.7674 -2166.9186 0 1362500 -2167.0682 -2167.0682 18.242291 61.321184 93.899241 -100.49355 -2167.0682 0 1362600 -2167.0705 -2167.0705 1.9333157 -0.30637191 3.7475435 2.3587755 -2167.0705 0 1362700 -2167.0705 -2167.0705 -3.7560164 4.3480535 -6.9172978 -8.6988048 -2167.0705 0 1362800 -2167.0705 -2167.0705 -4.0392946 -3.5134233 -4.4485217 -4.1559388 -2167.0705 0 1362900 -2167.0705 -2167.0705 -0.47053146 -0.38390694 -0.48830378 -0.53938367 -2167.0705 0 1363000 -2167.0705 -2167.0705 -0.27633187 -0.32602322 -0.27830237 -0.22467001 -2167.0705 0 1363049 -2167.0705 -2167.0705 -0.079924004 -0.073859532 -0.099039225 -0.066873255 -2167.0705 0 Loop time of 1.07323 on 1 procs for 646 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 = -2166.91859466 -2167.07052316 -2167.07052316 Force two-norm initial, final = 20.3043 0.000572205 Force max component initial, final = 19.9311 0.000371377 Final line search alpha, max atom move = 1 0.000371377 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65298 | 0.65298 | 0.65298 | 0.0 | 60.84 Neigh | 0.29861 | 0.29861 | 0.29861 | 0.0 | 27.82 Comm | 0.046378 | 0.046378 | 0.046378 | 0.0 | 4.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.07458 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 358 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363049 -2168.2504 -2168.2504 -1601.751 -343.58556 159.64116 -4621.3085 -2168.2504 0 1363100 -2168.3588 -2168.3588 19.447329 -15.67998 120.14792 -46.125948 -2168.3588 0 1363200 -2168.3642 -2168.3642 -6.6731423 -27.522564 -10.683016 18.186153 -2168.3642 0 1363300 -2168.3644 -2168.3644 1.6707404 1.621238 1.9525866 1.4383966 -2168.3644 0 1363400 -2168.3644 -2168.3644 0.52128842 0.55516085 0.5536034 0.45510102 -2168.3644 0 1363500 -2168.3644 -2168.3644 -0.2522111 -0.2830554 -0.14667326 -0.32690465 -2168.3644 0 1363600 -2168.3644 -2168.3644 0.075386192 -0.67373546 0.40984934 0.4900447 -2168.3644 0 1363700 -2168.3644 -2168.3644 0.1931806 0.31346062 0.10073966 0.16534151 -2168.3644 0 1363800 -2168.3644 -2168.3644 0.10007106 0.065904985 0.048950475 0.18535773 -2168.3644 0 1363900 -2168.3644 -2168.3644 -0.0086405837 0.039521448 -0.054772965 -0.010670234 -2168.3644 0 1363940 -2168.3644 -2168.3644 0.026564869 -0.0051874081 0.073098334 0.011783683 -2168.3644 0 Loop time of 1.39929 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.25040837 -2168.3644205 -2168.3644205 Force two-norm initial, final = 17.7105 0.000280839 Force max component initial, final = 17.3283 0.000273978 Final line search alpha, max atom move = 1 0.000273978 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89968 | 0.89968 | 0.89968 | 0.0 | 64.30 Neigh | 0.33761 | 0.33761 | 0.33761 | 0.0 | 24.13 Comm | 0.058778 | 0.058778 | 0.058778 | 0.0 | 4.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1023 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 408 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363940 -2169.217 -2169.217 -1124.5479 -550.24627 377.98252 -3201.38 -2169.217 0 1364000 -2169.2699 -2169.2699 -472.4876 -414.00063 -31.919341 -971.54284 -2169.2699 0 1364100 -2169.2722 -2169.2722 -25.954769 -8.5367855 -43.991081 -25.33644 -2169.2722 0 1364200 -2169.2724 -2169.2724 2.9581501 -1.5251504 4.7445439 5.6550569 -2169.2724 0 1364300 -2169.2724 -2169.2724 -3.0067077 6.1795604 -7.5018191 -7.6978643 -2169.2724 0 1364400 -2169.2724 -2169.2724 -0.15903993 -0.62608812 -0.061003848 0.20997218 -2169.2724 0 1364500 -2169.2724 -2169.2724 0.18209639 0.25352263 0.13429408 0.15847247 -2169.2724 0 1364600 -2169.2724 -2169.2724 -0.080703596 0.056651918 0.03184937 -0.33061208 -2169.2724 0 1364700 -2169.2724 -2169.2724 -0.025518589 0.16652243 -0.023626845 -0.21945135 -2169.2724 0 1364800 -2169.2724 -2169.2724 -0.29177241 0.0056744459 -0.2997878 -0.58120387 -2169.2724 0 1364900 -2169.2724 -2169.2724 -0.010468092 -0.0046948164 -0.039511218 0.012801757 -2169.2724 0 1365000 -2169.2724 -2169.2724 0.00072744644 -0.010793421 0.012706958 0.00026880299 -2169.2724 0 1365100 -2169.2724 -2169.2724 0.00064360275 0.0017973339 -0.00071900727 0.00085248166 -2169.2724 0 1365200 -2169.2724 -2169.2724 0.00026665108 0.00034671736 0.00023824069 0.00021499518 -2169.2724 0 1365300 -2169.2724 -2169.2724 5.4415008e-06 8.0369319e-06 2.0495987e-05 -1.2208417e-05 -2169.2724 0 1365400 -2169.2724 -2169.2724 3.4967893e-05 4.4239583e-05 2.6586189e-05 3.4077909e-05 -2169.2724 0 1365471 -2169.2724 -2169.2724 1.01805e-07 1.2874106e-08 -8.3099384e-08 3.7564029e-07 -2169.2724 0 Loop time of 2.12721 on 1 procs for 1531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.21699341 -2169.27238659 -2169.27238659 Force two-norm initial, final = 12.4901 1.82318e-09 Force max component initial, final = 11.999 1.40802e-09 Final line search alpha, max atom move = 1 1.40802e-09 Iterations, force evaluations = 1531 3062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 72.93 Neigh | 0.31844 | 0.31844 | 0.31844 | 0.0 | 14.97 Comm | 0.08294 | 0.08294 | 0.08294 | 0.0 | 3.90 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.06 Other | | 0.1729 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 384 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365471 -2169.6307 -2169.6307 -486.25525 -761.08404 613.62855 -1311.3103 -2169.6307 0 1365500 -2169.6383 -2169.6383 15.484146 104.44179 -20.409434 -37.579921 -2169.6383 0 1365600 -2169.6397 -2169.6397 -1.6082633 -2.9174135 0.69969414 -2.6070707 -2169.6397 0 1365700 -2169.6398 -2169.6398 1.0012438 3.0059332 1.3756674 -1.3778692 -2169.6398 0 1365800 -2169.6398 -2169.6398 1.4429461 -0.39650502 1.9643266 2.7610166 -2169.6398 0 1365900 -2169.6398 -2169.6398 0.13420201 1.4492975 -1.5916968 0.5450053 -2169.6398 0 1366000 -2169.6398 -2169.6398 -0.05774969 -0.054459514 -0.062746603 -0.056042952 -2169.6398 0 1366100 -2169.6398 -2169.6398 -0.00073439755 -0.0011902897 0.003173366 -0.0041862689 -2169.6398 0 1366200 -2169.6398 -2169.6398 -8.4807212e-08 9.2326127e-06 2.0188429e-05 -2.9675463e-05 -2169.6398 0 1366300 -2169.6398 -2169.6398 4.1107199e-07 5.6754042e-07 -1.0699783e-08 6.7637533e-07 -2169.6398 0 1366379 -2169.6398 -2169.6398 2.9278397e-09 2.7864094e-09 5.0886214e-09 9.0848842e-10 -2169.6398 0 Loop time of 1.32086 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.63070151 -2169.63980708 -2169.63980708 Force two-norm initial, final = 6.20792 2.8211e-11 Force max component initial, final = 4.91348 1.90628e-11 Final line search alpha, max atom move = 1 1.90628e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9195 | 0.9195 | 0.9195 | 0.0 | 69.61 Neigh | 0.24272 | 0.24272 | 0.24272 | 0.0 | 18.38 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 4.04 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1042 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 292 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366379 -2169.4419 -2169.4419 232.95558 -895.06054 823.3188 770.60846 -2169.4419 0 1366400 -2169.445 -2169.445 -198.26006 -181.94282 -135.66233 -277.17503 -2169.445 0 1366500 -2169.4453 -2169.4453 7.1804421 2.8459098 12.507936 6.1874809 -2169.4453 0 1366600 -2169.4454 -2169.4454 -0.20895398 -0.66169553 -0.75900646 0.79384004 -2169.4454 0 1366700 -2169.4454 -2169.4454 -0.38131021 -0.43216991 -0.24770979 -0.46405093 -2169.4454 0 1366800 -2169.4454 -2169.4454 0.11285464 -0.08817394 -0.077051451 0.5037893 -2169.4454 0 1366900 -2169.4454 -2169.4454 -0.10301308 -0.15429024 -0.011496372 -0.14325262 -2169.4454 0 1367000 -2169.4454 -2169.4454 -0.087092303 -0.1130742 -0.098232571 -0.049970134 -2169.4454 0 1367043 -2169.4454 -2169.4454 -0.0013621066 0.02887398 -0.024304658 -0.0086556415 -2169.4454 0 Loop time of 1.02108 on 1 procs for 664 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 = -2169.44191975 -2169.44536548 -2169.44536548 Force two-norm initial, final = 5.42548 0.000243014 Force max component initial, final = 3.35341 0.000108202 Final line search alpha, max atom move = 1 0.000108202 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6717 | 0.6717 | 0.6717 | 0.0 | 65.78 Neigh | 0.22968 | 0.22968 | 0.22968 | 0.0 | 22.49 Comm | 0.042323 | 0.042323 | 0.042323 | 0.0 | 4.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.05 Other | | 0.07667 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 270 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367043 -2168.7784 -2168.7784 841.02776 -948.11375 965.93555 2505.2615 -2168.7784 0 1367100 -2168.8077 -2168.8077 -11.87021 -60.453003 -19.034462 43.876835 -2168.8077 0 1367200 -2168.8087 -2168.8087 7.2316758 9.2500185 -3.6453612 16.09037 -2168.8087 0 1367300 -2168.8088 -2168.8088 0.6572463 0.30289233 0.52184762 1.146999 -2168.8088 0 1367400 -2168.8088 -2168.8088 -0.080067624 0.15826031 0.036456007 -0.43491919 -2168.8088 0 1367500 -2168.8088 -2168.8088 0.072915659 0.11898936 0.214664 -0.11490637 -2168.8088 0 1367600 -2168.8088 -2168.8088 0.18639717 -0.059233371 0.20886482 0.40956007 -2168.8088 0 1367700 -2168.8088 -2168.8088 0.22480696 0.26881579 0.27306944 0.13253565 -2168.8088 0 1367800 -2168.8088 -2168.8088 -0.42934997 -1.1554681 0.064800198 -0.197382 -2168.8088 0 1367847 -2168.8088 -2168.8088 0.003102708 -0.015812594 0.010029857 0.015090861 -2168.8088 0 Loop time of 1.15706 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.77835399 -2168.80881992 -2168.80881992 Force two-norm initial, final = 10.837 0.000159779 Force max component initial, final = 9.38665 5.92691e-05 Final line search alpha, max atom move = 1 5.92691e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81215 | 0.81215 | 0.81215 | 0.0 | 70.19 Neigh | 0.20515 | 0.20515 | 0.20515 | 0.0 | 17.73 Comm | 0.046701 | 0.046701 | 0.046701 | 0.0 | 4.04 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.09221 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48312 ave 48312 max 48312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48312 Ave neighs/atom = 416.483 Neighbor list builds = 248 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367847 -2167.8581 -2167.8581 1275.7736 -858.41258 1001.3552 3684.3781 -2167.8581 0 1367900 -2167.9142 -2167.9142 -273.77377 -453.58605 147.03047 -514.76573 -2167.9142 0 1368000 -2167.9183 -2167.9183 -123.53031 -182.09005 -97.635025 -90.865854 -2167.9183 0 1368100 -2167.9185 -2167.9185 2.5377498 4.1449769 2.3147275 1.153545 -2167.9185 0 1368200 -2167.9185 -2167.9185 0.33065543 -3.7983098 1.8136239 2.9766522 -2167.9185 0 1368300 -2167.9185 -2167.9185 -0.12827998 -0.062862542 -0.0096809017 -0.3122965 -2167.9185 0 1368400 -2167.9185 -2167.9185 -0.16980824 -0.20292156 -0.23112371 -0.075379461 -2167.9185 0 1368500 -2167.9185 -2167.9185 0.0061851211 0.10738668 0.029535276 -0.1183666 -2167.9185 0 1368600 -2167.9185 -2167.9185 -0.0199282 -0.023040012 0.00082197128 -0.037566559 -2167.9185 0 1368700 -2167.9185 -2167.9185 -0.11646742 -0.2258071 -0.043216502 -0.080378655 -2167.9185 0 1368800 -2167.9185 -2167.9185 -0.025969349 -0.068159214 -0.021796381 0.012047548 -2167.9185 0 1368822 -2167.9185 -2167.9185 -0.014993119 -0.023169774 -0.035983408 0.014173824 -2167.9185 0 Loop time of 1.39267 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.85808676 -2167.91847867 -2167.91847867 Force two-norm initial, final = 14.9138 0.000179169 Force max component initial, final = 13.8072 0.000134871 Final line search alpha, max atom move = 1 0.000134871 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98872 | 0.98872 | 0.98872 | 0.0 | 70.99 Neigh | 0.2349 | 0.2349 | 0.2349 | 0.0 | 16.87 Comm | 0.055871 | 0.055871 | 0.055871 | 0.0 | 4.01 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1121 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 284 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368822 -2166.8726 -2166.8726 1379.0536 -822.16324 934.11446 4025.2097 -2166.8726 0 1368900 -2166.9425 -2166.9425 -76.509281 -158.11905 -335.70583 264.29704 -2166.9425 0 1369000 -2166.9445 -2166.9445 -15.531776 -22.91335 -27.784012 4.1020348 -2166.9445 0 1369100 -2166.9446 -2166.9446 2.2808456 7.9541793 -1.6173125 0.5056701 -2166.9446 0 1369200 -2166.9446 -2166.9446 -3.4062216 -6.9607912 -0.29749148 -2.960382 -2166.9446 0 1369300 -2166.9446 -2166.9446 0.085681749 0.15039543 0.090501776 0.016148042 -2166.9446 0 1369400 -2166.9446 -2166.9446 -0.5936346 -0.6743686 -0.97861807 -0.12791711 -2166.9446 0 1369500 -2166.9446 -2166.9446 0.04459246 -0.095126806 0.08450892 0.14439527 -2166.9446 0 1369586 -2166.9446 -2166.9446 0.020560936 -0.11373788 -0.017498402 0.19291909 -2166.9446 0 Loop time of 1.26025 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.87261237 -2166.94462776 -2166.94462776 Force two-norm initial, final = 16.0733 0.000870081 Force max component initial, final = 15.0888 0.000723126 Final line search alpha, max atom move = 1 0.000723126 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77248 | 0.77248 | 0.77248 | 0.0 | 61.30 Neigh | 0.34245 | 0.34245 | 0.34245 | 0.0 | 27.17 Comm | 0.054864 | 0.054864 | 0.054864 | 0.0 | 4.35 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.08962 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 410 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369586 -2165.9416 -2165.9416 1343.0246 -706.54895 819.14709 3916.4756 -2165.9416 0 1369600 -2165.9959 -2165.9959 60.125181 15.504817 29.511958 135.35877 -2165.9959 0 1369700 -2166.0084 -2166.0084 -186.85115 -4.2217578 -156.33183 -399.99987 -2166.0084 0 1369800 -2166.0091 -2166.0091 20.032063 24.919163 15.320772 19.856254 -2166.0091 0 1369900 -2166.0092 -2166.0092 -1.4184541 -6.3301629 0.82388868 1.250912 -2166.0092 0 1370000 -2166.0092 -2166.0092 3.2552925 -1.5097797 12.593254 -1.3175971 -2166.0092 0 1370100 -2166.0092 -2166.0092 0.15628229 0.18808848 0.17068729 0.11007109 -2166.0092 0 1370116 -2166.0092 -2166.0092 0.048155666 0.052957932 0.073732183 0.017776882 -2166.0092 0 Loop time of 0.936544 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.94162508 -2166.00916021 -2166.00916021 Force two-norm initial, final = 15.5056 0.000384907 Force max component initial, final = 14.6859 0.00027655 Final line search alpha, max atom move = 1 0.00027655 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53895 | 0.53895 | 0.53895 | 0.0 | 57.55 Neigh | 0.29312 | 0.29312 | 0.29312 | 0.0 | 31.30 Comm | 0.041696 | 0.041696 | 0.041696 | 0.0 | 4.45 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.06213 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 356 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370116 -2165.131 -2165.131 1174.7044 -586.715 679.39182 3431.4364 -2165.131 0 1370200 -2165.1824 -2165.1824 -378.75564 -531.2325 -115.13664 -489.89778 -2165.1824 0 1370300 -2165.1836 -2165.1836 2.3558128 2.5614196 1.8696812 2.6363377 -2165.1836 0 1370400 -2165.1836 -2165.1836 -11.629273 -16.549741 -13.223393 -5.1146852 -2165.1836 0 1370500 -2165.1836 -2165.1836 0.11671738 -0.002302306 0.27576235 0.07669209 -2165.1836 0 1370600 -2165.1836 -2165.1836 0.050706582 0.084414013 0.025896282 0.041809452 -2165.1836 0 1370700 -2165.1836 -2165.1836 0.28876667 0.1480568 0.21432764 0.50391558 -2165.1836 0 1370800 -2165.1836 -2165.1836 0.19550164 0.201576 0.20126002 0.18366889 -2165.1836 0 1370900 -2165.1836 -2165.1836 -0.10857411 -0.071053156 -0.022365464 -0.23230372 -2165.1836 0 1371000 -2165.1836 -2165.1836 -0.021912644 -0.027689024 -0.031238581 -0.006810327 -2165.1836 0 1371100 -2165.1836 -2165.1836 -0.034010363 -0.040966947 -0.028230594 -0.032833547 -2165.1836 0 1371200 -2165.1836 -2165.1836 -0.11006957 0.35668818 -0.43746145 -0.24943542 -2165.1836 0 1371300 -2165.1836 -2165.1836 0.0097992167 0.024563914 0.0026175926 0.002216144 -2165.1836 0 1371400 -2165.1836 -2165.1836 2.7316549e-06 0.00055294416 0.0012338896 -0.0017786388 -2165.1836 0 1371500 -2165.1836 -2165.1836 -4.172886e-06 -3.8907766e-06 -4.74408e-06 -3.8838015e-06 -2165.1836 0 1371526 -2165.1836 -2165.1836 -2.327977e-07 9.9979096e-07 -1.9326157e-06 2.3443164e-07 -2165.1836 0 Loop time of 1.9081 on 1 procs for 1410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.13100257 -2165.18357403 -2165.18357403 Force two-norm initial, final = 13.5433 9.05537e-09 Force max component initial, final = 12.8712 7.25098e-09 Final line search alpha, max atom move = 1 7.25098e-09 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 74.85 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 12.91 Comm | 0.073056 | 0.073056 | 0.073056 | 0.0 | 3.83 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.07 Other | | 0.159 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 298 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371526 -2164.4727 -2164.4727 948.76705 -462.51262 516.55686 2792.2569 -2164.4727 0 1371600 -2164.5071 -2164.5071 -58.95203 -17.638741 -64.017982 -95.199366 -2164.5071 0 1371700 -2164.5078 -2164.5078 -10.870373 8.9646204 -8.4431929 -33.132546 -2164.5078 0 1371800 -2164.5078 -2164.5078 -1.3659649 -1.6208745 -0.64911529 -1.827905 -2164.5078 0 1371900 -2164.5078 -2164.5078 1.2777186 2.9513346 2.0585633 -1.1767421 -2164.5078 0 1372000 -2164.5078 -2164.5078 0.1319955 0.15586678 0.050073723 0.19004598 -2164.5078 0 1372100 -2164.5078 -2164.5078 0.0014114068 0.01123792 0.057982074 -0.064985774 -2164.5078 0 1372120 -2164.5078 -2164.5078 0.042766368 0.094369828 0.047334126 -0.013404851 -2164.5078 0 Loop time of 0.950817 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.47265426 -2164.50784174 -2164.50784174 Force two-norm initial, final = 10.9898 0.000426181 Force max component initial, final = 10.4767 0.000354184 Final line search alpha, max atom move = 1 0.000354184 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59935 | 0.59935 | 0.59935 | 0.0 | 63.04 Neigh | 0.24222 | 0.24222 | 0.24222 | 0.0 | 25.47 Comm | 0.040516 | 0.040516 | 0.040516 | 0.0 | 4.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.06 Other | | 0.06806 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 294 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372120 -2163.982 -2163.982 730.41606 -333.99433 394.12827 2131.1142 -2163.982 0 1372200 -2164.0016 -2164.0016 7.3293731 6.3375338 -29.006624 44.657209 -2164.0016 0 1372300 -2164.0021 -2164.0021 -0.50802268 0.21068715 0.77641854 -2.5111737 -2164.0021 0 1372400 -2164.0021 -2164.0021 4.6028938 -4.0915941 6.3510837 11.549192 -2164.0021 0 1372500 -2164.0021 -2164.0021 -0.051250349 -0.051649243 -0.049433051 -0.052668754 -2164.0021 0 1372600 -2164.0021 -2164.0021 0.02402408 0.027598933 -0.050412207 0.094885514 -2164.0021 0 1372613 -2164.0021 -2164.0021 0.009963646 0.0064479621 0.021791384 0.0016515923 -2164.0021 0 Loop time of 0.799248 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.98202336 -2164.00214213 -2164.00214213 Force two-norm initial, final = 8.37186 0.000198027 Force max component initial, final = 7.99799 8.17958e-05 Final line search alpha, max atom move = 1 8.17958e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50035 | 0.50035 | 0.50035 | 0.0 | 62.60 Neigh | 0.20625 | 0.20625 | 0.20625 | 0.0 | 25.81 Comm | 0.034555 | 0.034555 | 0.034555 | 0.0 | 4.32 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.05 Other | | 0.05757 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372613 -2163.6665 -2163.6665 462.57965 -239.65904 251.04295 1376.3551 -2163.6665 0 1372700 -2163.6748 -2163.6748 -3.2180973 -46.143766 68.021693 -31.532219 -2163.6748 0 1372800 -2163.6749 -2163.6749 0.6106305 0.46617708 0.28344075 1.0822737 -2163.6749 0 1372900 -2163.6749 -2163.6749 -0.63163211 -0.85934595 -0.7091739 -0.32637646 -2163.6749 0 1373000 -2163.6749 -2163.6749 -0.55283318 -0.85310737 -0.1919169 -0.61347528 -2163.6749 0 1373100 -2163.6749 -2163.6749 0.11777156 0.0039132685 -0.093380482 0.44278188 -2163.6749 0 1373200 -2163.6749 -2163.6749 0.28840181 0.4574798 0.32907919 0.078646448 -2163.6749 0 1373300 -2163.6749 -2163.6749 0.12815525 0.13132253 0.081761629 0.1713816 -2163.6749 0 1373400 -2163.6749 -2163.6749 -0.10978446 -0.25875778 0.18381377 -0.25440937 -2163.6749 0 1373474 -2163.6749 -2163.6749 0.019999368 -0.012859012 0.028890744 0.043966373 -2163.6749 0 Loop time of 1.20887 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.66647329 -2163.67494139 -2163.67494139 Force two-norm initial, final = 5.41853 0.000230101 Force max component initial, final = 5.16637 0.000165034 Final line search alpha, max atom move = 1 0.000165034 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87058 | 0.87058 | 0.87058 | 0.0 | 72.02 Neigh | 0.19055 | 0.19055 | 0.19055 | 0.0 | 15.76 Comm | 0.047973 | 0.047973 | 0.047973 | 0.0 | 3.97 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.09887 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 230 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373474 -2163.528 -2163.528 211.85302 -89.528137 107.87483 617.21238 -2163.528 0 1373500 -2163.5295 -2163.5295 25.132358 23.092354 -12.086554 64.391272 -2163.5295 0 1373600 -2163.5297 -2163.5297 5.0933174 8.0843803 -6.2921629 13.487735 -2163.5297 0 1373700 -2163.5297 -2163.5297 0.89546918 1.1652209 0.6341766 0.88701002 -2163.5297 0 1373800 -2163.5297 -2163.5297 0.32127718 0.3901622 -0.10381477 0.67748411 -2163.5297 0 1373900 -2163.5297 -2163.5297 0.0073282172 0.00053357372 0.01155879 0.0098922877 -2163.5297 0 1373922 -2163.5297 -2163.5297 0.00070522656 -0.0017860114 0.002095016 0.001806675 -2163.5297 0 Loop time of 0.699742 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.52797603 -2163.52969209 -2163.52969209 Force two-norm initial, final = 2.41624 2.20863e-05 Force max component initial, final = 2.31709 7.86534e-06 Final line search alpha, max atom move = 1 7.86534e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 64.80 Neigh | 0.16417 | 0.16417 | 0.16417 | 0.0 | 23.46 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 4.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.05203 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373922 -2163.5657 -2163.5657 -62.46781 6.0953554 -30.159825 -163.33896 -2163.5657 0 1374000 -2163.5658 -2163.5658 -1.0276407 1.1915308 -4.7733025 0.49884959 -2163.5658 0 1374100 -2163.5658 -2163.5658 1.5601098 3.2217239 0.2889339 1.1696716 -2163.5658 0 1374200 -2163.5658 -2163.5658 0.15952688 0.039514907 0.47430267 -0.035236942 -2163.5658 0 1374300 -2163.5658 -2163.5658 0.05382814 -0.068855159 0.090027807 0.14031177 -2163.5658 0 1374400 -2163.5658 -2163.5658 0.08867288 0.035882886 0.097337497 0.13279826 -2163.5658 0 1374500 -2163.5658 -2163.5658 -0.018820298 -0.013776954 -0.0056719613 -0.037011978 -2163.5658 0 1374600 -2163.5658 -2163.5658 0.0067561348 -0.093392349 0.052606414 0.061054339 -2163.5658 0 1374700 -2163.5658 -2163.5658 0.0064468403 0.0081383564 0.0058178425 0.0053843219 -2163.5658 0 1374800 -2163.5658 -2163.5658 0.0010635674 0.0016101922 0.0004535791 0.0011269311 -2163.5658 0 1374900 -2163.5658 -2163.5658 1.4304529e-05 -5.0102261e-06 8.7817107e-06 3.9142102e-05 -2163.5658 0 1374943 -2163.5658 -2163.5658 -3.8526545e-06 -6.7188638e-06 -1.3519229e-06 -3.4871768e-06 -2163.5658 0 Loop time of 1.31753 on 1 procs for 1021 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 = -2163.56572728 -2163.5658295 -2163.5658295 Force two-norm initial, final = 0.632282 3.11513e-08 Force max component initial, final = 0.613228 2.52244e-08 Final line search alpha, max atom move = 1 2.52244e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 78.50 Neigh | 0.11655 | 0.11655 | 0.11655 | 0.0 | 8.85 Comm | 0.049548 | 0.049548 | 0.049548 | 0.0 | 3.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.07 Other | | 0.1161 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 142 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374943 -2163.7806 -2163.7806 -292.91466 150.7421 -151.98426 -877.50183 -2163.7806 0 1375000 -2163.7841 -2163.7841 55.775563 108.92715 107.34453 -48.944984 -2163.7841 0 1375100 -2163.7842 -2163.7842 -4.5260747 -19.834748 4.6248659 1.6316582 -2163.7842 0 1375200 -2163.7842 -2163.7842 -0.83157955 -4.3824322 0.38648741 1.5012061 -2163.7842 0 1375300 -2163.7842 -2163.7842 0.075183137 0.15082514 -0.3417494 0.41647367 -2163.7842 0 1375346 -2163.7842 -2163.7842 0.042648915 -0.0054223258 0.0013466573 0.13202241 -2163.7842 0 Loop time of 0.673109 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.78061942 -2163.78420642 -2163.78420642 Force two-norm initial, final = 3.44767 0.000810566 Force max component initial, final = 3.29438 0.000495651 Final line search alpha, max atom move = 1 0.000495651 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40779 | 0.40779 | 0.40779 | 0.0 | 60.58 Neigh | 0.1881 | 0.1881 | 0.1881 | 0.0 | 27.95 Comm | 0.029774 | 0.029774 | 0.029774 | 0.0 | 4.42 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.06 Other | | 0.04699 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 229 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375346 -2164.1713 -2164.1713 -498.97354 290.7271 -257.75948 -1529.8882 -2164.1713 0 1375400 -2164.1824 -2164.1824 -39.35751 -218.05608 -79.284293 179.26784 -2164.1824 0 1375500 -2164.183 -2164.183 -69.002071 -104.57626 -76.768972 -25.660979 -2164.183 0 1375600 -2164.1831 -2164.1831 -0.99903997 -1.6337015 -0.2993694 -1.064049 -2164.1831 0 1375700 -2164.1831 -2164.1831 -3.8299774 -2.4707803 -3.8582166 -5.1609353 -2164.1831 0 1375800 -2164.1831 -2164.1831 -0.29329107 -0.3133796 -0.20457163 -0.36192199 -2164.1831 0 1375900 -2164.1831 -2164.1831 -0.16221431 -0.19583346 -0.24197141 -0.048838077 -2164.1831 0 1376000 -2164.1831 -2164.1831 -0.37673675 -0.27969026 -0.38101576 -0.46950424 -2164.1831 0 1376100 -2164.1831 -2164.1831 0.059183492 0.052077407 -0.030811432 0.1562845 -2164.1831 0 1376200 -2164.1831 -2164.1831 0.001658418 0.044157755 0.0069540794 -0.04613658 -2164.1831 0 1376283 -2164.1831 -2164.1831 0.014645661 -0.03295173 0.019833163 0.057055549 -2164.1831 0 Loop time of 1.35609 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.17134036 -2164.18307767 -2164.18307767 Force two-norm initial, final = 6.03077 0.000365715 Force max component initial, final = 5.74315 0.000214187 Final line search alpha, max atom move = 1 0.000214187 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94721 | 0.94721 | 0.94721 | 0.0 | 69.85 Neigh | 0.24659 | 0.24659 | 0.24659 | 0.0 | 18.18 Comm | 0.054728 | 0.054728 | 0.054728 | 0.0 | 4.04 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1066 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 302 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376283 -2164.7345 -2164.7345 -722.96831 368.69774 -369.09328 -2168.5094 -2164.7345 0 1376300 -2164.7543 -2164.7543 44.953269 108.10551 536.63461 -509.88032 -2164.7543 0 1376400 -2164.7579 -2164.7579 9.9925139 -6.8091967 -16.551698 53.338437 -2164.7579 0 1376500 -2164.7583 -2164.7583 3.1716648 3.5979671 0.49683707 5.4201901 -2164.7583 0 1376600 -2164.7583 -2164.7583 1.0422176 -2.8035681 9.1013586 -3.1711375 -2164.7583 0 1376700 -2164.7583 -2164.7583 0.056780225 -0.20235096 0.026453692 0.34623794 -2164.7583 0 1376800 -2164.7583 -2164.7583 -0.17209209 -0.25440431 -0.25541705 -0.0064549194 -2164.7583 0 1376900 -2164.7583 -2164.7583 0.10706137 -0.19650425 0.14953192 0.36815645 -2164.7583 0 1376935 -2164.7583 -2164.7583 -0.056704109 -0.093301652 -0.026730772 -0.050079904 -2164.7583 0 Loop time of 1.00931 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 = -2164.73450451 -2164.75831767 -2164.75831767 Force two-norm initial, final = 8.52169 0.000551738 Force max component initial, final = 8.13934 0.000350117 Final line search alpha, max atom move = 1 0.000350117 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65829 | 0.65829 | 0.65829 | 0.0 | 65.22 Neigh | 0.23334 | 0.23334 | 0.23334 | 0.0 | 23.12 Comm | 0.042445 | 0.042445 | 0.042445 | 0.0 | 4.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.06 Other | | 0.07449 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 286 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376935 -2165.4575 -2165.4575 -958.71507 460.04056 -525.65585 -2810.5299 -2165.4575 0 1377000 -2165.4949 -2165.4949 -97.571537 -40.62743 -376.62727 124.54009 -2165.4949 0 1377100 -2165.4966 -2165.4966 -7.8462299 -11.361749 -23.173137 10.996196 -2165.4966 0 1377200 -2165.4967 -2165.4967 4.203131 4.8240692 0.48194642 7.3033774 -2165.4967 0 1377300 -2165.4967 -2165.4967 13.47555 14.31376 12.863098 13.249793 -2165.4967 0 1377400 -2165.4967 -2165.4967 -5.9760485 -17.80358 -13.008628 12.884062 -2165.4967 0 1377500 -2165.4967 -2165.4967 -0.21772453 -0.06613217 -0.072838688 -0.51420273 -2165.4967 0 1377600 -2165.4967 -2165.4967 0.23091903 0.26445502 0.34292349 0.085378577 -2165.4967 0 1377700 -2165.4967 -2165.4967 0.00014300259 0.062959149 0.051297264 -0.1138274 -2165.4967 0 1377800 -2165.4967 -2165.4967 0.00058174494 -0.00042426287 0.0058184736 -0.0036489759 -2165.4967 0 1377839 -2165.4967 -2165.4967 -0.001328068 -0.0015739377 -0.0032796536 0.00086938739 -2165.4967 0 Loop time of 1.45652 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.45745744 -2165.49670798 -2165.49670798 Force two-norm initial, final = 11.0542 1.40995e-05 Force max component initial, final = 10.547 1.23047e-05 Final line search alpha, max atom move = 1 1.23047e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9139 | 0.9139 | 0.9139 | 0.0 | 62.75 Neigh | 0.37565 | 0.37565 | 0.37565 | 0.0 | 25.79 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 4.28 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1037 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 458 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377839 -2166.3183 -2166.3183 -1122.0348 547.43987 -646.25596 -3267.2883 -2166.3183 0 1377900 -2166.37 -2166.37 26.345611 39.913815 12.173672 26.949345 -2166.37 0 1378000 -2166.3724 -2166.3724 22.900795 4.0113655 109.96715 -45.276134 -2166.3724 0 1378100 -2166.3725 -2166.3725 -4.2087484 6.2350824 -15.276779 -3.5845489 -2166.3725 0 1378200 -2166.3726 -2166.3726 5.1786466 8.9438063 6.2929325 0.29920081 -2166.3726 0 1378300 -2166.3726 -2166.3726 -1.1153228 3.4091575 -2.0077966 -4.7473294 -2166.3726 0 1378400 -2166.3726 -2166.3726 -0.97156821 -1.4848596 -0.2609248 -1.1689202 -2166.3726 0 1378500 -2166.3726 -2166.3726 0.16020555 0.15927288 0.5996424 -0.27829863 -2166.3726 0 1378600 -2166.3726 -2166.3726 0.00023136549 -0.0048799722 -0.0053893115 0.01096338 -2166.3726 0 1378700 -2166.3726 -2166.3726 -2.2135113e-06 -2.8130207e-06 -3.045357e-06 -7.8215609e-07 -2166.3726 0 1378794 -2166.3726 -2166.3726 -2.4062636e-09 -1.5468954e-08 -1.8866982e-10 8.4388328e-09 -2166.3726 0 Loop time of 1.49323 on 1 procs for 955 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 = -2166.31834483 -2166.37255444 -2166.37255444 Force two-norm initial, final = 12.8824 3.10349e-10 Force max component initial, final = 12.2578 6.25993e-11 Final line search alpha, max atom move = 1 6.25993e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9675 | 0.9675 | 0.9675 | 0.0 | 64.79 Neigh | 0.35086 | 0.35086 | 0.35086 | 0.0 | 23.50 Comm | 0.063388 | 0.063388 | 0.063388 | 0.0 | 4.24 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1105 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 426 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378794 -2167.2718 -2167.2718 -1256.5029 628.14792 -784.58608 -3613.0707 -2167.2718 0 1378800 -2167.3144 -2167.3144 -876.72666 -697.70369 -1060.9329 -871.54337 -2167.3144 0 1378900 -2167.3365 -2167.3365 89.764853 66.466667 81.649653 121.17824 -2167.3365 0 1379000 -2167.3372 -2167.3372 -1.3211924 -2.7057326 0.04623329 -1.3040779 -2167.3372 0 1379100 -2167.3372 -2167.3372 3.9000047 5.447893 7.6835194 -1.4313982 -2167.3372 0 1379200 -2167.3372 -2167.3372 -0.95909506 -0.5592881 -2.0171576 -0.30083944 -2167.3372 0 1379300 -2167.3372 -2167.3372 0.20524756 0.075846526 1.7967927 -1.2568966 -2167.3372 0 1379400 -2167.3372 -2167.3372 0.20999373 -0.27982196 0.51263399 0.39716915 -2167.3372 0 1379500 -2167.3372 -2167.3372 0.03188774 0.037957667 0.021891383 0.035814169 -2167.3372 0 1379600 -2167.3372 -2167.3372 0.0065712809 -0.0058302157 0.017167155 0.0083769031 -2167.3372 0 1379700 -2167.3372 -2167.3372 -0.00043628144 -0.0001628699 0.00014747997 -0.0012934544 -2167.3372 0 1379768 -2167.3372 -2167.3372 -0.00020337022 -0.00023525686 -0.00032939579 -4.5457997e-05 -2167.3372 0 Loop time of 1.46228 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.27176991 -2167.33719971 -2167.33719971 Force two-norm initial, final = 14.3007 1.55536e-06 Force max component initial, final = 13.551 1.23509e-06 Final line search alpha, max atom move = 1 1.23509e-06 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98551 | 0.98551 | 0.98551 | 0.0 | 67.40 Neigh | 0.30296 | 0.30296 | 0.30296 | 0.0 | 20.72 Comm | 0.060653 | 0.060653 | 0.060653 | 0.0 | 4.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.1121 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 368 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379768 -2168.2357 -2168.2357 -1189.4942 745.81369 -836.25592 -3478.0404 -2168.2357 0 1379800 -2168.2935 -2168.2935 54.673321 16.16464 126.58119 21.274139 -2168.2935 0 1379900 -2168.2988 -2168.2988 -7.4103189 -65.60913 -16.388441 59.766614 -2168.2988 0 1380000 -2168.2994 -2168.2994 2.1712168 4.4462303 -0.15137733 2.2187975 -2168.2994 0 1380100 -2168.2994 -2168.2994 -0.91291227 -1.6886352 -0.91402002 -0.13608157 -2168.2994 0 1380200 -2168.2994 -2168.2994 -0.71552631 2.0156751 1.0186292 -5.1808832 -2168.2994 0 1380300 -2168.2994 -2168.2994 1.165698 1.0320415 1.434615 1.0304375 -2168.2994 0 1380400 -2168.2994 -2168.2994 0.11021104 0.063969121 0.19117296 0.075491039 -2168.2994 0 1380500 -2168.2994 -2168.2994 0.014184343 -0.18035626 -0.19240024 0.41530953 -2168.2994 0 1380600 -2168.2994 -2168.2994 -0.00058797319 0.00033838213 -0.00052747342 -0.0015748283 -2168.2994 0 1380700 -2168.2994 -2168.2994 -2.3530845e-05 -9.9742479e-05 -7.9656089e-05 0.00010880603 -2168.2994 0 1380800 -2168.2994 -2168.2994 -9.9233006e-07 -4.3986879e-06 6.31945e-06 -4.8977523e-06 -2168.2994 0 1380886 -2168.2994 -2168.2994 -4.7974662e-06 5.313671e-07 -1.9031658e-06 -1.30206e-05 -2168.2994 0 Loop time of 1.69327 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.23571417 -2168.29940795 -2168.29940795 Force two-norm initial, final = 13.9383 4.95056e-08 Force max component initial, final = 13.0402 4.88214e-08 Final line search alpha, max atom move = 1 4.88214e-08 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 67.11 Neigh | 0.35611 | 0.35611 | 0.35611 | 0.0 | 21.03 Comm | 0.070348 | 0.070348 | 0.070348 | 0.0 | 4.15 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.06 Other | | 0.1292 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 432 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380886 -2169.0711 -2169.0711 -1035.3647 788.05937 -889.98446 -3004.169 -2169.0711 0 1380900 -2169.1095 -2169.1095 -47.473301 -186.62473 83.452454 -39.24763 -2169.1095 0 1381000 -2169.1175 -2169.1175 -26.79976 108.27321 -89.160888 -99.511606 -2169.1175 0 1381100 -2169.1181 -2169.1181 -0.6960101 -1.7817569 0.62125621 -0.92752966 -2169.1181 0 1381200 -2169.1181 -2169.1181 0.09437467 0.39074023 -0.30983721 0.20222099 -2169.1181 0 1381300 -2169.1181 -2169.1181 0.24558356 -1.8700083 0.085707893 2.5210511 -2169.1181 0 1381400 -2169.1181 -2169.1181 -0.14332212 -0.1235964 -0.64217145 0.33580149 -2169.1181 0 1381448 -2169.1181 -2169.1181 -0.052396711 -0.050694762 -0.079571044 -0.026924325 -2169.1181 0 Loop time of 0.944101 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.07114743 -2169.11808457 -2169.11808457 Force two-norm initial, final = 12.3085 0.00037329 Force max component initial, final = 11.2601 0.000298202 Final line search alpha, max atom move = 1 0.000298202 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56801 | 0.56801 | 0.56801 | 0.0 | 60.16 Neigh | 0.26714 | 0.26714 | 0.26714 | 0.0 | 28.30 Comm | 0.042837 | 0.042837 | 0.042837 | 0.0 | 4.54 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.05 Other | | 0.06549 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 325 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381448 -2169.591 -2169.591 -608.14485 848.3351 -861.37532 -1811.3943 -2169.591 0 1381500 -2169.6074 -2169.6074 -191.13282 -138.76843 -231.72621 -202.90383 -2169.6074 0 1381600 -2169.6086 -2169.6086 8.5881167 -18.031715 35.213652 8.5824132 -2169.6086 0 1381700 -2169.6087 -2169.6087 2.2322019 -0.016688879 0.65098572 6.0623088 -2169.6087 0 1381800 -2169.6087 -2169.6087 -0.75166556 -1.023462 -0.76439535 -0.46713934 -2169.6087 0 1381900 -2169.6087 -2169.6087 0.59201771 1.4471166 0.64471875 -0.31578218 -2169.6087 0 1382000 -2169.6087 -2169.6087 -0.0013038326 0.0057685396 0.012092485 -0.021772522 -2169.6087 0 1382100 -2169.6087 -2169.6087 0.037588447 0.044968584 0.023073618 0.044723138 -2169.6087 0 1382200 -2169.6087 -2169.6087 0.0094418654 0.017908567 0.010059118 0.00035791098 -2169.6087 0 1382300 -2169.6087 -2169.6087 0.0091499749 0.029693645 0.012448383 -0.014692103 -2169.6087 0 1382400 -2169.6087 -2169.6087 0.0019862905 0.0049308918 0.0042345667 -0.0032065869 -2169.6087 0 1382460 -2169.6087 -2169.6087 0.0092976215 0.013053872 -0.0057801055 0.020619097 -2169.6087 0 Loop time of 1.47605 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.59101264 -2169.60865917 -2169.60865917 Force two-norm initial, final = 8.27304 9.65945e-05 Force max component initial, final = 6.7876 7.72671e-05 Final line search alpha, max atom move = 1 7.72671e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 69.26 Neigh | 0.27444 | 0.27444 | 0.27444 | 0.0 | 18.59 Comm | 0.060343 | 0.060343 | 0.060343 | 0.0 | 4.09 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.1178 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 336 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382460 -2169.5965 -2169.5965 30.394595 836.11835 -746.96961 2.0350422 -2169.5965 0 1382500 -2169.5968 -2169.5968 -0.3909759 -0.32677099 -0.60459145 -0.24156526 -2169.5968 0 1382600 -2169.5968 -2169.5968 -0.050696781 -0.10124875 -0.01996649 -0.030875099 -2169.5968 0 1382700 -2169.5968 -2169.5968 0.00043955067 0.038585276 -0.029829494 -0.0074371292 -2169.5968 0 1382800 -2169.5968 -2169.5968 -0.0089778836 0.0025695927 0.0026733494 -0.032176593 -2169.5968 0 1382849 -2169.5968 -2169.5968 0.00084180272 0.001600518 0.0029107609 -0.0019858708 -2169.5968 0 Loop time of 0.458311 on 1 procs for 389 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 = -2169.59645701 -2169.59684907 -2169.59684907 Force two-norm initial, final = 4.20066 2.42002e-05 Force max component initial, final = 3.13262 1.0907e-05 Final line search alpha, max atom move = 1 1.0907e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3944 | 0.3944 | 0.3944 | 0.0 | 86.05 Neigh | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 0.72 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 3.51 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.08 Other | | 0.04405 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 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 : 1382849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382849 -2168.9862 -2168.9862 800.66048 736.29742 -568.14077 2233.8248 -2168.9862 0 1382900 -2169.0092 -2169.0092 -20.466049 -25.13883 -29.867238 -6.3920789 -2169.0092 0 1383000 -2169.0102 -2169.0102 -2.0854169 12.241012 -4.7038769 -13.793385 -2169.0102 0 1383100 -2169.0102 -2169.0102 -0.29488152 0.14969855 0.35422248 -1.3885656 -2169.0102 0 1383200 -2169.0102 -2169.0102 0.31251173 0.25234493 0.33779609 0.34739416 -2169.0102 0 1383300 -2169.0102 -2169.0102 0.075517943 2.2148374 1.6715835 -3.6598671 -2169.0102 0 1383400 -2169.0102 -2169.0102 0.1951871 -0.20990726 0.090984805 0.70448375 -2169.0102 0 1383500 -2169.0102 -2169.0102 0.0052896878 0.018292567 -0.022804686 0.020381182 -2169.0102 0 1383509 -2169.0102 -2169.0102 -0.0042970527 -0.002834721 0.017657014 -0.027713451 -2169.0102 0 Loop time of 1.0766 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.98618728 -2169.01017131 -2169.01017131 Force two-norm initial, final = 9.22113 0.000146515 Force max component initial, final = 8.36934 0.000103828 Final line search alpha, max atom move = 1 0.000103828 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66482 | 0.66482 | 0.66482 | 0.0 | 61.75 Neigh | 0.28893 | 0.28893 | 0.28893 | 0.0 | 26.84 Comm | 0.046418 | 0.046418 | 0.046418 | 0.0 | 4.31 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.07567 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 354 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383509 -2167.8431 -2167.8431 1542.5078 570.56974 -335.58686 4392.5405 -2167.8431 0 1383600 -2167.9288 -2167.9288 -11.879456 -14.168761 11.765212 -33.234818 -2167.9288 0 1383700 -2167.9294 -2167.9294 -2.8918729 -6.1517417 -0.79637274 -1.7275043 -2167.9294 0 1383800 -2167.9294 -2167.9294 4.3980306 -0.13555298 5.3617617 7.9678831 -2167.9294 0 1383900 -2167.9294 -2167.9294 0.083471233 -0.97598389 2.1267877 -0.90039014 -2167.9294 0 1384000 -2167.9294 -2167.9294 -0.35065635 -0.39754203 -0.48173853 -0.17268849 -2167.9294 0 1384100 -2167.9294 -2167.9294 0.026421391 0.34338096 -0.37649559 0.11237881 -2167.9294 0 1384200 -2167.9294 -2167.9294 -0.16219568 -0.87606838 -0.026272176 0.41575353 -2167.9294 0 1384300 -2167.9294 -2167.9294 0.047872745 0.085973512 0.012391888 0.045252836 -2167.9294 0 1384400 -2167.9294 -2167.9294 -0.00023408826 -0.00010523273 -0.00012546976 -0.00047156231 -2167.9294 0 1384500 -2167.9294 -2167.9294 -1.5976352e-05 -1.8403674e-05 -9.9837802e-06 -1.9541603e-05 -2167.9294 0 1384560 -2167.9294 -2167.9294 -7.0980229e-09 -4.6631121e-08 7.4030834e-09 1.7933969e-08 -2167.9294 0 Loop time of 1.55475 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.84308055 -2167.9294198 -2167.9294198 Force two-norm initial, final = 16.9667 6.55077e-10 Force max component initial, final = 16.4603 1.74809e-10 Final line search alpha, max atom move = 1 1.74809e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 68.07 Neigh | 0.31167 | 0.31167 | 0.31167 | 0.0 | 20.05 Comm | 0.063946 | 0.063946 | 0.063946 | 0.0 | 4.11 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1197 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 384 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384560 -2166.3872 -2166.3872 2057.6645 329.53248 -123.40817 5966.8692 -2166.3872 0 1384600 -2166.525 -2166.525 -868.08116 -165.57819 -1210.0835 -1228.5818 -2166.525 0 1384700 -2166.5369 -2166.5369 -325.95109 -29.229808 -847.89752 -100.72594 -2166.5369 0 1384800 -2166.5375 -2166.5375 -2.8643007 -4.6208689 0.046724171 -4.0187574 -2166.5375 0 1384900 -2166.5375 -2166.5375 -5.395498 -7.616662 1.6493377 -10.21917 -2166.5375 0 1385000 -2166.5375 -2166.5375 1.689239 4.9284226 -0.73661781 0.8759122 -2166.5375 0 1385100 -2166.5375 -2166.5375 -0.14263592 0.63912973 -0.49839222 -0.56864526 -2166.5375 0 1385200 -2166.5375 -2166.5375 -0.29770544 0.089973506 -0.32903982 -0.65404999 -2166.5375 0 1385300 -2166.5375 -2166.5375 -0.011363662 0.044659306 -0.04666496 -0.032085332 -2166.5375 0 1385400 -2166.5375 -2166.5375 -0.00036866998 0.002342535 -5.8306383e-05 -0.0033902385 -2166.5375 0 1385500 -2166.5375 -2166.5375 -0.00017996808 -0.00055545752 -0.00032108255 0.00033663584 -2166.5375 0 1385600 -2166.5375 -2166.5375 3.3967903e-06 1.7698633e-06 4.3708302e-06 4.0496775e-06 -2166.5375 0 1385627 -2166.5375 -2166.5375 -1.2580962e-07 -1.1335148e-07 -2.1321299e-07 -5.0864406e-08 -2166.5375 0 Loop time of 1.59476 on 1 procs for 1067 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.38723067 -2166.53751715 -2166.53751715 Force two-norm initial, final = 22.8332 9.7338e-10 Force max component initial, final = 22.3674 7.99607e-10 Final line search alpha, max atom move = 1 7.99607e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 67.48 Neigh | 0.32872 | 0.32872 | 0.32872 | 0.0 | 20.61 Comm | 0.066287 | 0.066287 | 0.066287 | 0.0 | 4.16 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.1224 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 403 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385627 -2164.8432 -2164.8432 2240.4239 48.590626 13.670028 6659.011 -2164.8432 0 1385700 -2165.0209 -2165.0209 -40.321993 11.07215 -20.30453 -111.7336 -2165.0209 0 1385800 -2165.0255 -2165.0255 -113.97893 112.74802 -279.25431 -175.43049 -2165.0255 0 1385900 -2165.0265 -2165.0265 14.141399 15.920188 21.071418 5.4325901 -2165.0265 0 1386000 -2165.0266 -2165.0266 -2.0997459 -2.2413364 -1.4897331 -2.5681682 -2165.0266 0 1386100 -2165.0266 -2165.0266 -0.094574904 1.1944973 0.69997459 -2.1781966 -2165.0266 0 1386200 -2165.0266 -2165.0266 0.0392156 0.070270466 0.016864587 0.030511747 -2165.0266 0 1386285 -2165.0266 -2165.0266 0.08183881 0.1888296 0.13436155 -0.077674723 -2165.0266 0 Loop time of 1.2048 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.84324606 -2165.02663059 -2165.02663059 Force two-norm initial, final = 25.448 0.00092601 Force max component initial, final = 24.9735 0.00070863 Final line search alpha, max atom move = 1 0.00070863 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66233 | 0.66233 | 0.66233 | 0.0 | 54.97 Neigh | 0.4092 | 0.4092 | 0.4092 | 0.0 | 33.96 Comm | 0.055537 | 0.055537 | 0.055537 | 0.0 | 4.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.07703 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 500 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386285 -2163.3571 -2163.3571 2246.9841 -116.4256 89.074834 6768.303 -2163.3571 0 1386300 -2163.5105 -2163.5105 -1711.3747 -620.64781 -899.81366 -3613.6627 -2163.5105 0 1386400 -2163.5406 -2163.5406 -14.456337 -13.816071 5.8573116 -35.410252 -2163.5406 0 1386500 -2163.5411 -2163.5411 1.4369323 -1.2905357 2.6991566 2.9021759 -2163.5411 0 1386600 -2163.5412 -2163.5412 7.4700541 12.910075 -0.67977353 10.179861 -2163.5412 0 1386700 -2163.5412 -2163.5412 4.3204074 0.95781259 1.9876623 10.015747 -2163.5412 0 1386800 -2163.5412 -2163.5412 -1.1281367 -1.3734137 -1.2508063 -0.76019007 -2163.5412 0 1386900 -2163.5412 -2163.5412 -0.49514678 0.035315533 -2.1046132 0.58385735 -2163.5412 0 1386976 -2163.5412 -2163.5412 -0.15580108 -0.19056968 -0.17118608 -0.10564748 -2163.5412 0 Loop time of 1.17365 on 1 procs for 691 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 = -2163.35712975 -2163.54116431 -2163.54116431 Force two-norm initial, final = 25.8678 0.00106583 Force max component initial, final = 25.3966 0.000715538 Final line search alpha, max atom move = 1 0.000715538 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69445 | 0.69445 | 0.69445 | 0.0 | 59.17 Neigh | 0.34584 | 0.34584 | 0.34584 | 0.0 | 29.47 Comm | 0.052265 | 0.052265 | 0.052265 | 0.0 | 4.45 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.08037 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 424 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386976 -2162.0033 -2162.0033 2098.6661 -244.80611 136.83008 6403.9745 -2162.0033 0 1387000 -2162.1479 -2162.1479 -73.669021 -174.84038 -182.47571 136.30902 -2162.1479 0 1387100 -2162.166 -2162.166 27.113181 111.42228 138.78706 -168.86981 -2162.166 0 1387200 -2162.1665 -2162.1665 8.938043 -22.884801 38.056743 11.642187 -2162.1665 0 1387300 -2162.1666 -2162.1666 -0.33825924 0.64429584 2.0909708 -3.7500444 -2162.1666 0 1387400 -2162.1666 -2162.1666 -0.083953328 -1.0784916 1.4011615 -0.57452992 -2162.1666 0 1387500 -2162.1666 -2162.1666 0.31526571 0.45004727 0.48934058 0.0064092695 -2162.1666 0 1387600 -2162.1666 -2162.1666 -0.18641995 -0.12948783 0.036650163 -0.46642217 -2162.1666 0 1387700 -2162.1666 -2162.1666 0.13115167 0.017142421 -0.029883141 0.40619574 -2162.1666 0 1387768 -2162.1666 -2162.1666 0.031993992 0.0092039087 0.024783168 0.061994899 -2162.1666 0 Loop time of 1.29092 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.00334951 -2162.1666397 -2162.1666397 Force two-norm initial, final = 24.4927 0.000283669 Force max component initial, final = 24.0425 0.00023274 Final line search alpha, max atom move = 1 0.00023274 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80297 | 0.80297 | 0.80297 | 0.0 | 62.20 Neigh | 0.33861 | 0.33861 | 0.33861 | 0.0 | 26.23 Comm | 0.056388 | 0.056388 | 0.056388 | 0.0 | 4.37 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.09209 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 410 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387768 -2162.5937 -2162.5937 -603.85912 -130.02177 162.163 -1843.7186 -2162.5937 0 1387800 -2162.6076 -2162.6076 -13.051012 -148.7055 176.61474 -67.062271 -2162.6076 0 1387900 -2162.6091 -2162.6091 -17.835508 45.102309 -39.974264 -58.634569 -2162.6091 0 1388000 -2162.6096 -2162.6096 -0.76842806 2.5134724 5.8064637 -10.62522 -2162.6096 0 1388100 -2162.6096 -2162.6096 2.6471333 17.16741 -1.3661476 -7.8598628 -2162.6096 0 1388200 -2162.6096 -2162.6096 0.27087231 -0.025477923 0.50397675 0.3341181 -2162.6096 0 1388263 -2162.6096 -2162.6096 -0.021385075 -0.051071935 0.01776947 -0.03085276 -2162.6096 0 Loop time of 0.904222 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.59372298 -2162.60958416 -2162.60958416 Force two-norm initial, final = 7.08606 0.000609677 Force max component initial, final = 6.92555 0.000191809 Final line search alpha, max atom move = 1 0.000191809 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50249 | 0.50249 | 0.50249 | 0.0 | 55.57 Neigh | 0.30223 | 0.30223 | 0.30223 | 0.0 | 33.42 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 4.55 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.05 Other | | 0.0578 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 366 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388263 -2161.2646 -2161.2646 1878.64 -323.2493 199.0892 5760.08 -2161.2646 0 1388300 -2161.3867 -2161.3867 -46.94233 17.799161 -107.97053 -50.655624 -2161.3867 0 1388400 -2161.3951 -2161.3951 -109.26157 -101.8748 -155.63607 -70.273824 -2161.3951 0 1388500 -2161.3954 -2161.3954 -2.2686277 -3.4105934 -3.9908798 0.59559002 -2161.3954 0 1388600 -2161.3954 -2161.3954 2.5421386 1.2994103 -4.0405083 10.367514 -2161.3954 0 1388700 -2161.3954 -2161.3954 -1.7852746 2.8660115 -2.4956915 -5.7261437 -2161.3954 0 1388800 -2161.3954 -2161.3954 -0.474272 -0.65872277 -0.72379286 -0.040300376 -2161.3954 0 1388900 -2161.3954 -2161.3954 -0.37212587 -0.112091 -0.082243592 -0.92204301 -2161.3954 0 1389000 -2161.3954 -2161.3954 0.26410632 0.28607863 0.35426367 0.15197667 -2161.3954 0 1389067 -2161.3954 -2161.3954 -0.0063245219 0.0042211347 -0.002127572 -0.021067128 -2161.3954 0 Loop time of 1.32274 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.26463214 -2161.39541826 -2161.39541826 Force two-norm initial, final = 22.0491 0.000148016 Force max component initial, final = 21.6328 7.91186e-05 Final line search alpha, max atom move = 1 7.91186e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8218 | 0.8218 | 0.8218 | 0.0 | 62.13 Neigh | 0.34981 | 0.34981 | 0.34981 | 0.0 | 26.45 Comm | 0.056996 | 0.056996 | 0.056996 | 0.0 | 4.31 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.09324 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 426 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389067 -2160.2517 -2160.2517 1585.7972 -369.87901 167.07491 4960.1956 -2160.2517 0 1389100 -2160.3425 -2160.3425 553.61345 219.8223 -133.83589 1574.8539 -2160.3425 0 1389200 -2160.3502 -2160.3502 74.916718 -83.007174 138.90156 168.85577 -2160.3502 0 1389300 -2160.3504 -2160.3504 34.234428 40.189275 33.164633 29.349374 -2160.3504 0 1389400 -2160.3504 -2160.3504 -2.4224593 -2.6218131 -2.8973844 -1.7481804 -2160.3504 0 1389500 -2160.3504 -2160.3504 1.3406783 0.58918052 1.7394228 1.6934316 -2160.3504 0 1389600 -2160.3504 -2160.3504 0.48637618 0.89973536 0.66419482 -0.10480164 -2160.3504 0 1389700 -2160.3504 -2160.3504 0.049535246 0.12226643 -0.051946495 0.078285807 -2160.3504 0 1389800 -2160.3504 -2160.3504 0.010289088 -0.011485618 0.020793606 0.021559276 -2160.3504 0 1389842 -2160.3504 -2160.3504 0.0049602611 -0.026091301 0.014374692 0.026597392 -2160.3504 0 Loop time of 1.23039 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.25173847 -2160.35038774 -2160.35038774 Force two-norm initial, final = 19.0172 0.000157335 Force max component initial, final = 18.6378 9.99373e-05 Final line search alpha, max atom move = 1 9.99373e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80891 | 0.80891 | 0.80891 | 0.0 | 65.74 Neigh | 0.2805 | 0.2805 | 0.2805 | 0.0 | 22.80 Comm | 0.050795 | 0.050795 | 0.050795 | 0.0 | 4.13 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.08934 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 342 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389842 -2159.4098 -2159.4098 1313.3551 -358.91948 149.30565 4149.679 -2159.4098 0 1389900 -2159.4772 -2159.4772 -98.062687 197.52239 -142.51948 -349.19097 -2159.4772 0 1390000 -2159.4796 -2159.4796 -3.7439065 -2.7452399 -6.511095 -1.9753844 -2159.4796 0 1390100 -2159.4797 -2159.4797 -1.7015166 1.0158772 -1.0974462 -5.022981 -2159.4797 0 1390200 -2159.4797 -2159.4797 -2.326393 -3.3338178 -7.2005376 3.5551765 -2159.4797 0 1390300 -2159.4797 -2159.4797 -0.073327211 0.2098155 -0.33503607 -0.09476107 -2159.4797 0 1390400 -2159.4797 -2159.4797 -0.25259791 0.083083918 -0.4044725 -0.43640515 -2159.4797 0 1390500 -2159.4797 -2159.4797 -0.020167186 -0.005620472 0.021494349 -0.076375436 -2159.4797 0 1390600 -2159.4797 -2159.4797 0.055051284 0.15121363 0.13322568 -0.11928545 -2159.4797 0 1390700 -2159.4797 -2159.4797 -0.000545943 -0.0070903656 0.00083680752 0.004615729 -2159.4797 0 1390800 -2159.4797 -2159.4797 0.01853588 -0.0047422215 0.05843292 0.0019169427 -2159.4797 0 1390900 -2159.4797 -2159.4797 0.0032298268 0.0058565068 0.016332268 -0.012499294 -2159.4797 0 1391000 -2159.4797 -2159.4797 0.00021551642 0.0009879979 0.00056783853 -0.00090928717 -2159.4797 0 1391100 -2159.4797 -2159.4797 1.6568257e-05 2.3734439e-05 1.5751947e-05 1.0218386e-05 -2159.4797 0 1391139 -2159.4797 -2159.4797 -6.2956492e-07 -4.0631104e-06 8.5097903e-06 -6.3353747e-06 -2159.4797 0 Loop time of 1.82947 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.40983483 -2159.47974276 -2159.47974276 Force two-norm initial, final = 15.9284 4.97294e-08 Force max component initial, final = 15.5989 3.19991e-08 Final line search alpha, max atom move = 1 3.19991e-08 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 71.19 Neigh | 0.30605 | 0.30605 | 0.30605 | 0.0 | 16.73 Comm | 0.073102 | 0.073102 | 0.073102 | 0.0 | 4.00 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.06 Other | | 0.1466 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 375 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391139 -2158.7368 -2158.7368 1064.2267 -294.41749 133.70893 3353.3887 -2158.7368 0 1391200 -2158.7806 -2158.7806 -188.5534 -395.08841 -63.187643 -107.38415 -2158.7806 0 1391300 -2158.7825 -2158.7825 13.256223 21.112667 -7.5537965 26.209798 -2158.7825 0 1391400 -2158.7826 -2158.7826 -0.11774757 -0.67119121 0.40504855 -0.087100063 -2158.7826 0 1391500 -2158.7826 -2158.7826 2.4133888 3.2814991 1.961039 1.9976284 -2158.7826 0 1391600 -2158.7826 -2158.7826 -0.48317483 -1.6895494 -0.97515424 1.2151791 -2158.7826 0 1391700 -2158.7826 -2158.7826 -0.186406 -0.21174384 -0.11733694 -0.23013723 -2158.7826 0 1391800 -2158.7826 -2158.7826 -0.0085714917 -0.10682141 0.013632361 0.067474579 -2158.7826 0 1391900 -2158.7826 -2158.7826 0.013882144 0.003055722 0.027286953 0.011303758 -2158.7826 0 1392000 -2158.7826 -2158.7826 -0.0061169961 -0.01230647 -0.0065753372 0.00053081916 -2158.7826 0 1392100 -2158.7826 -2158.7826 -0.00017680113 -0.00025801599 -0.00020646136 -6.5926035e-05 -2158.7826 0 1392200 -2158.7826 -2158.7826 4.098517e-06 4.1963037e-06 4.1649494e-06 3.934298e-06 -2158.7826 0 1392218 -2158.7826 -2158.7826 -2.695739e-06 -3.7564113e-06 -2.1575231e-06 -2.1732826e-06 -2158.7826 0 Loop time of 1.57096 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.73678632 -2158.78264474 -2158.78264474 Force two-norm initial, final = 12.8743 2.50033e-08 Force max component initial, final = 12.6101 1.41303e-08 Final line search alpha, max atom move = 1 1.41303e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 69.10 Neigh | 0.29746 | 0.29746 | 0.29746 | 0.0 | 18.94 Comm | 0.063778 | 0.063778 | 0.063778 | 0.0 | 4.06 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.06 Other | | 0.1229 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 364 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392218 -2158.2276 -2158.2276 793.8144 -245.45555 92.400411 2534.4983 -2158.2276 0 1392300 -2158.2539 -2158.2539 2.4246981 6.4354485 9.7867786 -8.9481329 -2158.2539 0 1392400 -2158.2542 -2158.2542 -22.516681 -12.193147 -35.492914 -19.863981 -2158.2542 0 1392500 -2158.2542 -2158.2542 6.5715672 2.8090122 9.792541 7.1131482 -2158.2542 0 1392600 -2158.2542 -2158.2542 0.35598606 0.2256551 0.47343807 0.36886501 -2158.2542 0 1392700 -2158.2542 -2158.2542 -0.13842693 -0.30209904 -0.1439169 0.030735143 -2158.2542 0 1392800 -2158.2542 -2158.2542 0.1344542 0.2244433 0.14885626 0.030063055 -2158.2542 0 1392900 -2158.2542 -2158.2542 -0.03171132 0.045200217 0.036378825 -0.176713 -2158.2542 0 1393000 -2158.2542 -2158.2542 0.039766379 0.078079004 0.05203579 -0.010815659 -2158.2542 0 1393100 -2158.2542 -2158.2542 0.011026362 0.023086917 0.0080071943 0.0019849741 -2158.2542 0 1393200 -2158.2542 -2158.2542 0.0017021889 -0.00030831461 0.0037687185 0.0016461628 -2158.2542 0 1393300 -2158.2542 -2158.2542 0.004645009 0.0056940545 0.0015067228 0.0067342498 -2158.2542 0 1393400 -2158.2542 -2158.2542 3.4379197e-07 2.8733753e-06 -1.7116127e-06 -1.3038665e-07 -2158.2542 0 1393473 -2158.2542 -2158.2542 6.9562074e-08 -5.9868319e-09 8.3842978e-08 1.3083007e-07 -2158.2542 0 Loop time of 1.72638 on 1 procs for 1255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.22763058 -2158.2542318 -2158.2542318 Force two-norm initial, final = 9.73819 6.08536e-10 Force max component initial, final = 9.53363 4.92123e-10 Final line search alpha, max atom move = 1 4.92123e-10 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 73.20 Neigh | 0.24977 | 0.24977 | 0.24977 | 0.0 | 14.47 Comm | 0.068357 | 0.068357 | 0.068357 | 0.0 | 3.96 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.07 Other | | 0.1432 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 303 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393473 -2157.877 -2157.877 546.78182 -190.37264 80.027982 1750.6901 -2157.877 0 1393500 -2157.8885 -2157.8885 -183.44449 -507.58207 -62.89069 20.13929 -2157.8885 0 1393600 -2157.8897 -2157.8897 6.948866 11.636295 1.4091512 7.8011516 -2157.8897 0 1393700 -2157.8898 -2157.8898 -0.37732898 -1.1312745 0.45045531 -0.45116771 -2157.8898 0 1393800 -2157.8898 -2157.8898 0.33409305 0.38959788 0.21688275 0.39579852 -2157.8898 0 1393900 -2157.8898 -2157.8898 -0.0053181051 -0.0012310437 0.012130557 -0.026853828 -2157.8898 0 1393905 -2157.8898 -2157.8898 -0.099351471 -0.10716066 -0.074314163 -0.1165796 -2157.8898 0 Loop time of 0.788858 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.87697388 -2157.88978304 -2157.88978304 Force two-norm initial, final = 6.73636 0.000694798 Force max component initial, final = 6.58682 0.000438621 Final line search alpha, max atom move = 1 0.000438621 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43491 | 0.43491 | 0.43491 | 0.0 | 55.13 Neigh | 0.26674 | 0.26674 | 0.26674 | 0.0 | 33.81 Comm | 0.036083 | 0.036083 | 0.036083 | 0.0 | 4.57 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.05 Other | | 0.05065 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 322 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393905 -2157.6808 -2157.6808 327.7962 -64.30792 45.761763 1001.9347 -2157.6808 0 1394000 -2157.6849 -2157.6849 -11.11145 8.3281856 -22.728002 -18.934532 -2157.6849 0 1394100 -2157.6849 -2157.6849 -30.161215 -20.605293 -34.864683 -35.013668 -2157.6849 0 1394200 -2157.6849 -2157.6849 0.73703695 -1.1750122 2.6636205 0.72250252 -2157.6849 0 1394300 -2157.6849 -2157.6849 0.083100182 0.91543369 -0.40205284 -0.2640803 -2157.6849 0 1394400 -2157.6849 -2157.6849 -0.033902403 -0.020182575 -0.028632252 -0.052892381 -2157.6849 0 1394500 -2157.6849 -2157.6849 -0.0034931011 -0.005848356 0.0093127661 -0.013943713 -2157.6849 0 1394600 -2157.6849 -2157.6849 -0.0025107854 -0.0032166425 0.0084359483 -0.012751662 -2157.6849 0 1394700 -2157.6849 -2157.6849 0.00014021485 -0.0045576555 0.00070351344 0.0042747866 -2157.6849 0 1394800 -2157.6849 -2157.6849 -1.8021783e-05 -3.0024053e-05 -6.8836283e-06 -1.7157667e-05 -2157.6849 0 1394900 -2157.6849 -2157.6849 -7.7641255e-09 -9.7684511e-09 -1.3047951e-08 -4.7597492e-10 -2157.6849 0 1394906 -2157.6849 -2157.6849 -4.5331155e-08 -8.8364881e-08 -8.3654333e-08 3.6025747e-08 -2157.6849 0 Loop time of 1.37684 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.68075206 -2157.68489575 -2157.68489575 Force two-norm initial, final = 3.83884 4.96098e-10 Force max component initial, final = 3.77031 3.32553e-10 Final line search alpha, max atom move = 1 3.32553e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 73.18 Neigh | 0.19849 | 0.19849 | 0.19849 | 0.0 | 14.42 Comm | 0.054596 | 0.054596 | 0.054596 | 0.0 | 3.97 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1152 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 240 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394906 -2157.6377 -2157.6377 60.634488 -27.598442 4.7865573 204.71535 -2157.6377 0 1395000 -2157.6379 -2157.6379 -3.3822859 -13.174906 11.688914 -8.6608651 -2157.6379 0 1395100 -2157.6379 -2157.6379 -0.016485164 -0.20883659 -0.43573555 0.59511665 -2157.6379 0 1395200 -2157.6379 -2157.6379 0.18179141 0.034480027 0.38459143 0.12630278 -2157.6379 0 1395300 -2157.6379 -2157.6379 -0.069142837 -0.031031635 -0.047136242 -0.12926063 -2157.6379 0 1395400 -2157.6379 -2157.6379 0.030300858 -0.06504597 -0.031244368 0.18719291 -2157.6379 0 1395500 -2157.6379 -2157.6379 0.003996358 -0.013777226 -0.00088262849 0.026648929 -2157.6379 0 1395600 -2157.6379 -2157.6379 0.012357948 -0.027000724 0.042190925 0.021883644 -2157.6379 0 1395700 -2157.6379 -2157.6379 -0.0013948754 -0.0064419239 -0.0039408037 0.0061981012 -2157.6379 0 1395800 -2157.6379 -2157.6379 -0.00016426484 -0.00067471019 -0.0011101653 0.0012920809 -2157.6379 0 1395900 -2157.6379 -2157.6379 -0.00027332419 0.00056952563 -0.00010134927 -0.0012881489 -2157.6379 0 1396000 -2157.6379 -2157.6379 -6.3277114e-08 1.1089296e-06 9.908434e-07 -2.2896043e-06 -2157.6379 0 1396058 -2157.6379 -2157.6379 -2.9363648e-08 2.7816567e-07 -1.0676617e-07 -2.5949043e-07 -2157.6379 0 Loop time of 1.44432 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.63772411 -2157.63793125 -2157.63793125 Force two-norm initial, final = 0.791994 1.56005e-09 Force max component initial, final = 0.770425 1.04687e-09 Final line search alpha, max atom move = 1 1.04687e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 80.55 Neigh | 0.095436 | 0.095436 | 0.095436 | 0.0 | 6.61 Comm | 0.053309 | 0.053309 | 0.053309 | 0.0 | 3.69 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.131 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396058 -2157.7464 -2157.7464 -152.89559 58.058782 -18.692409 -498.05315 -2157.7464 0 1396100 -2157.7474 -2157.7474 -15.001331 -6.1567886 -29.562151 -9.2850525 -2157.7474 0 1396200 -2157.7475 -2157.7475 -8.2066844 -10.025454 -6.7556624 -7.8389364 -2157.7475 0 1396300 -2157.7475 -2157.7475 -0.14573811 -0.39138123 0.45828947 -0.50412258 -2157.7475 0 1396400 -2157.7475 -2157.7475 -0.060646633 0.33934971 -0.39183736 -0.12945225 -2157.7475 0 1396500 -2157.7475 -2157.7475 -0.00084577137 -0.00217228 0.00071189872 -0.0010769328 -2157.7475 0 1396600 -2157.7475 -2157.7475 -4.2581616e-05 0.0026553356 -0.0076794669 0.0048963864 -2157.7475 0 1396700 -2157.7475 -2157.7475 4.5895451e-06 1.9710196e-05 -2.1674853e-05 1.5733292e-05 -2157.7475 0 1396800 -2157.7475 -2157.7475 -3.1918637e-08 -6.9027553e-07 1.3903762e-06 -7.958566e-07 -2157.7475 0 1396869 -2157.7475 -2157.7475 7.8123371e-09 1.1488169e-07 6.4478019e-09 -9.7892484e-08 -2157.7475 0 Loop time of 1.12184 on 1 procs for 811 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 = -2157.74643742 -2157.74754206 -2157.74754206 Force two-norm initial, final = 1.91813 6.42841e-10 Force max component initial, final = 1.87441 4.32331e-10 Final line search alpha, max atom move = 1 4.32331e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81911 | 0.81911 | 0.81911 | 0.0 | 73.01 Neigh | 0.16468 | 0.16468 | 0.16468 | 0.0 | 14.68 Comm | 0.044145 | 0.044145 | 0.044145 | 0.0 | 3.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.07 Other | | 0.09299 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396869 -2158.0081 -2158.0081 -361.3531 149.5522 -28.788413 -1204.8231 -2158.0081 0 1396900 -2158.0139 -2158.0139 25.736209 115.21433 4.8012393 -42.806943 -2158.0139 0 1397000 -2158.0146 -2158.0146 -16.973804 -22.896543 -12.859003 -15.165864 -2158.0146 0 1397100 -2158.0146 -2158.0146 2.2820127 3.6013368 0.46882007 2.7758811 -2158.0146 0 1397200 -2158.0146 -2158.0146 0.37677691 0.87598493 -0.30895271 0.56329852 -2158.0146 0 1397300 -2158.0146 -2158.0146 0.31506739 0.27329442 -0.51413387 1.1860416 -2158.0146 0 1397400 -2158.0146 -2158.0146 -0.030673614 -0.045750459 -0.025189859 -0.021080525 -2158.0146 0 1397485 -2158.0146 -2158.0146 0.0095106375 0.0089073496 0.014721795 0.004902768 -2158.0146 0 Loop time of 0.99887 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.00808374 -2158.01464081 -2158.01464081 Force two-norm initial, final = 4.64163 0.000138016 Force max component initial, final = 4.53409 5.53965e-05 Final line search alpha, max atom move = 1 5.53965e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62222 | 0.62222 | 0.62222 | 0.0 | 62.29 Neigh | 0.26164 | 0.26164 | 0.26164 | 0.0 | 26.19 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 4.31 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.07126 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 314 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397485 -2158.4259 -2158.4259 -598.98185 178.58465 -69.710935 -1905.8193 -2158.4259 0 1397500 -2158.4395 -2158.4395 -90.047057 -148.54426 307.16673 -428.76365 -2158.4395 0 1397600 -2158.4423 -2158.4423 25.181066 55.976324 -122.69427 142.26114 -2158.4423 0 1397700 -2158.4425 -2158.4425 -2.5343534 2.4502698 -14.24207 4.1887403 -2158.4425 0 1397800 -2158.4425 -2158.4425 -0.66985756 -0.74685799 -0.11052101 -1.1521937 -2158.4425 0 1397900 -2158.4425 -2158.4425 0.74673423 1.176083 -0.18464373 1.2487634 -2158.4425 0 1398000 -2158.4425 -2158.4425 0.13548684 0.16350643 0.18265604 0.060298065 -2158.4425 0 1398100 -2158.4425 -2158.4425 -0.090370474 -0.15138557 -0.083627755 -0.036098095 -2158.4425 0 1398200 -2158.4425 -2158.4425 0.0097839799 0.059617164 -0.014307733 -0.015957491 -2158.4425 0 1398300 -2158.4425 -2158.4425 0.00099888117 0.0085345425 -0.010888445 0.0053505463 -2158.4425 0 1398400 -2158.4425 -2158.4425 5.5986054e-05 -0.00018855895 0.00077421342 -0.00041769631 -2158.4425 0 1398500 -2158.4425 -2158.4425 1.730401e-06 1.0683099e-05 -8.3727766e-07 -4.6546179e-06 -2158.4425 0 1398600 -2158.4425 -2158.4425 -2.5702666e-07 -2.4683373e-07 -3.0490018e-07 -2.1934608e-07 -2158.4425 0 1398700 -2158.4425 -2158.4425 8.1383343e-08 -1.5587116e-08 6.0810718e-08 1.9892643e-07 -2158.4425 0 1398721 -2158.4425 -2158.4425 5.7271695e-09 4.3608802e-09 4.6183797e-09 8.2022486e-09 -2158.4425 0 Loop time of 1.79854 on 1 procs for 1236 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.42586112 -2158.44252372 -2158.44252372 Force two-norm initial, final = 7.32073 8.96615e-11 Force max component initial, final = 7.17132 3.08638e-11 Final line search alpha, max atom move = 1 3.08638e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 69.44 Neigh | 0.33425 | 0.33425 | 0.33425 | 0.0 | 18.58 Comm | 0.07316 | 0.07316 | 0.07316 | 0.0 | 4.07 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.06 Other | | 0.1409 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 404 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398721 -2159.0042 -2159.0042 -819.83654 218.485 -95.357607 -2582.637 -2159.0042 0 1398800 -2159.0342 -2159.0342 1.1710675 -12.29036 -62.686184 78.489746 -2159.0342 0 1398900 -2159.0354 -2159.0354 -60.542608 6.9715168 -138.01474 -50.584599 -2159.0354 0 1399000 -2159.0354 -2159.0354 -2.9459268 -1.4673847 1.1965247 -8.5669203 -2159.0354 0 1399100 -2159.0355 -2159.0355 -0.41001795 -0.63572138 0.78574443 -1.3800769 -2159.0355 0 1399200 -2159.0355 -2159.0355 4.5597173 4.6229367 2.7766373 6.2795777 -2159.0355 0 1399300 -2159.0355 -2159.0355 -0.22800509 -0.10781179 -0.44415728 -0.13204619 -2159.0355 0 1399400 -2159.0355 -2159.0355 -0.13286319 -0.2308244 -0.12477467 -0.042990489 -2159.0355 0 1399500 -2159.0355 -2159.0355 0.00025069914 -0.0063417425 -0.00095124723 0.0080450872 -2159.0355 0 1399557 -2159.0355 -2159.0355 0.00412647 0.021734947 -0.013723417 0.0043678801 -2159.0355 0 Loop time of 1.32181 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.00420884 -2159.03545757 -2159.03545757 Force two-norm initial, final = 9.91255 9.8432e-05 Force max component initial, final = 9.71624 8.17468e-05 Final line search alpha, max atom move = 1 8.17468e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84201 | 0.84201 | 0.84201 | 0.0 | 63.70 Neigh | 0.32741 | 0.32741 | 0.32741 | 0.0 | 24.77 Comm | 0.056061 | 0.056061 | 0.056061 | 0.0 | 4.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.05 Other | | 0.09545 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 396 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399557 -2159.7485 -2159.7485 -1033.0064 265.98161 -127.41923 -3237.5815 -2159.7485 0 1399600 -2159.7951 -2159.7951 -80.316264 5.8731636 169.11263 -415.93459 -2159.7951 0 1399700 -2159.7981 -2159.7981 28.04435 65.951032 -9.5186368 27.700654 -2159.7981 0 1399800 -2159.7986 -2159.7986 1.7226901 2.2942371 2.3260701 0.54776295 -2159.7986 0 1399900 -2159.7987 -2159.7987 -2.056227 2.7068636 -3.9723878 -4.9031569 -2159.7987 0 1400000 -2159.7987 -2159.7987 0.16705625 0.55375427 -0.74550535 0.69291984 -2159.7987 0 1400100 -2159.7987 -2159.7987 -0.21433272 -0.17836406 -0.38655682 -0.078077265 -2159.7987 0 1400200 -2159.7987 -2159.7987 -0.18134898 -0.15530175 -0.2881353 -0.1006099 -2159.7987 0 1400300 -2159.7987 -2159.7987 0.021918435 0.083554858 -0.14756218 0.12976263 -2159.7987 0 1400400 -2159.7987 -2159.7987 0.0070333975 0.047899692 0.075357795 -0.10215729 -2159.7987 0 1400500 -2159.7987 -2159.7987 -0.001695063 0.0014651635 -0.014710198 0.0081598456 -2159.7987 0 1400600 -2159.7987 -2159.7987 -0.00041638366 0.00021417321 -0.011416803 0.0099534793 -2159.7987 0 1400700 -2159.7987 -2159.7987 1.2620551e-06 1.8951819e-05 -0.00010221304 8.7047385e-05 -2159.7987 0 1400741 -2159.7987 -2159.7987 -7.991633e-06 1.5010992e-05 -2.5292537e-05 -1.3693354e-05 -2159.7987 0 Loop time of 1.69523 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.7484712 -2159.7986529 -2159.7986529 Force two-norm initial, final = 12.4243 1.22848e-07 Force max component initial, final = 12.1771 9.51015e-08 Final line search alpha, max atom move = 1 9.51015e-08 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 70.59 Neigh | 0.29336 | 0.29336 | 0.29336 | 0.0 | 17.31 Comm | 0.068074 | 0.068074 | 0.068074 | 0.0 | 4.02 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1358 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 352 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400741 -2160.6625 -2160.6625 -1235.7279 289.44769 -136.88648 -3859.7449 -2160.6625 0 1400800 -2160.7326 -2160.7326 -38.704573 -140.25956 -66.209474 90.355318 -2160.7326 0 1400900 -2160.7352 -2160.7352 14.264177 26.688665 -10.165501 26.269368 -2160.7352 0 1401000 -2160.7355 -2160.7355 -3.1887108 -6.8203552 2.1286206 -4.8743978 -2160.7355 0 1401100 -2160.7355 -2160.7355 -0.54850415 -1.5306948 -0.81029846 0.69548079 -2160.7355 0 1401200 -2160.7355 -2160.7355 0.99339163 1.7082561 1.1002352 0.17168352 -2160.7355 0 1401300 -2160.7355 -2160.7355 -0.056516673 -0.1198312 -0.14263867 0.092919852 -2160.7355 0 1401400 -2160.7355 -2160.7355 0.017118274 -0.016039103 -0.027682717 0.095076643 -2160.7355 0 1401495 -2160.7355 -2160.7355 -0.00017568561 -0.00018581962 -0.00016787132 -0.00017336588 -2160.7355 0 Loop time of 1.25058 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.66251684 -2160.73553239 -2160.73553239 Force two-norm initial, final = 14.8008 1.44557e-06 Force max component initial, final = 14.5124 6.98362e-07 Final line search alpha, max atom move = 1 6.98362e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76309 | 0.76309 | 0.76309 | 0.0 | 61.02 Neigh | 0.34488 | 0.34488 | 0.34488 | 0.0 | 27.58 Comm | 0.054328 | 0.054328 | 0.054328 | 0.0 | 4.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.08746 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 414 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401495 -2161.7479 -2161.7479 -1441.5122 283.87141 -171.38138 -4437.0268 -2161.7479 0 1401500 -2161.8118 -2161.8118 -248.72922 664.51487 662.12117 -2072.8237 -2161.8118 0 1401600 -2161.8456 -2161.8456 -6.5481332 -22.424563 17.705398 -14.925235 -2161.8456 0 1401700 -2161.8464 -2161.8464 -2.8176592 -0.70773448 -3.7909721 -3.9542709 -2161.8464 0 1401800 -2161.8465 -2161.8465 0.34580268 0.16762501 0.44222435 0.42755869 -2161.8465 0 1401900 -2161.8465 -2161.8465 0.17128234 0.13876137 0.25720569 0.11787996 -2161.8465 0 1402000 -2161.8465 -2161.8465 0.15962189 0.60164913 0.73753661 -0.86032008 -2161.8465 0 1402100 -2161.8465 -2161.8465 -0.10107458 -0.14823787 0.0025944445 -0.15758032 -2161.8465 0 1402200 -2161.8465 -2161.8465 -0.021259969 -0.022087234 -0.021889399 -0.019803274 -2161.8465 0 1402300 -2161.8465 -2161.8465 -0.050246944 -0.10012494 -0.050850511 0.00023461975 -2161.8465 0 1402400 -2161.8465 -2161.8465 -0.0019948851 0.0051633403 -0.0081890318 -0.0029589638 -2161.8465 0 1402442 -2161.8465 -2161.8465 0.00022568149 0.00063530649 -0.00048641226 0.00052815024 -2161.8465 0 Loop time of 1.40411 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.74785963 -2161.84646185 -2161.84646185 Force two-norm initial, final = 17.002 8.69875e-06 Force max component initial, final = 16.6764 2.38654e-06 Final line search alpha, max atom move = 1 2.38654e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95832 | 0.95832 | 0.95832 | 0.0 | 68.25 Neigh | 0.27787 | 0.27787 | 0.27787 | 0.0 | 19.79 Comm | 0.057586 | 0.057586 | 0.057586 | 0.0 | 4.10 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.06 Other | | 0.1093 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 332 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402442 -2162.9946 -2162.9946 -1623.5577 256.95799 -164.75995 -4962.8713 -2162.9946 0 1402500 -2163.1139 -2163.1139 -3.9282519 -146.18963 47.0292 87.375672 -2163.1139 0 1402600 -2163.1185 -2163.1185 31.578763 -56.259243 128.57636 22.419177 -2163.1185 0 1402700 -2163.1187 -2163.1187 -2.1798201 2.1044084 -4.2683212 -4.3755475 -2163.1187 0 1402800 -2163.1187 -2163.1187 0.52502617 0.46217237 0.72914225 0.38376387 -2163.1187 0 1402900 -2163.1187 -2163.1187 -0.21514665 0.078981431 -0.42204103 -0.30238035 -2163.1187 0 1403000 -2163.1187 -2163.1187 0.24186137 -0.046964739 0.360203 0.41234584 -2163.1187 0 1403100 -2163.1187 -2163.1187 -0.068310748 -0.14652242 0.073507354 -0.13191718 -2163.1187 0 1403200 -2163.1187 -2163.1187 -0.0061778444 -0.0028863328 0.014412894 -0.030060094 -2163.1187 0 1403300 -2163.1187 -2163.1187 -0.012448535 -0.0111737 -0.013251782 -0.012920122 -2163.1187 0 1403395 -2163.1187 -2163.1187 0.0013367753 0.0054170962 0.0033785801 -0.0047853503 -2163.1187 0 Loop time of 1.41061 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.9946374 -2163.11873951 -2163.11873951 Force two-norm initial, final = 18.9934 3.41642e-05 Force max component initial, final = 18.6443 2.03389e-05 Final line search alpha, max atom move = 1 2.03389e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96553 | 0.96553 | 0.96553 | 0.0 | 68.45 Neigh | 0.27697 | 0.27697 | 0.27697 | 0.0 | 19.63 Comm | 0.057525 | 0.057525 | 0.057525 | 0.0 | 4.08 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1095 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 330 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403395 -2164.3721 -2164.3721 -1730.3225 188.29255 -147.69364 -5231.5665 -2164.3721 0 1403400 -2164.4653 -2164.4653 6.0411643 1087.954 1124.9303 -2194.7608 -2164.4653 0 1403500 -2164.5143 -2164.5143 25.982957 85.961082 27.9433 -35.955512 -2164.5143 0 1403600 -2164.5151 -2164.5151 0.28872308 9.2428626 -16.996983 8.62029 -2164.5151 0 1403700 -2164.5151 -2164.5151 10.207451 8.7748844 6.9797951 14.867673 -2164.5151 0 1403800 -2164.5151 -2164.5151 -1.1957323 0.8564644 -4.2152569 -0.22840444 -2164.5151 0 1403900 -2164.5151 -2164.5151 0.39666466 -1.3424574 -1.9985964 4.5310477 -2164.5151 0 1404000 -2164.5151 -2164.5151 0.25645526 0.12082406 0.31128317 0.33725855 -2164.5151 0 1404100 -2164.5151 -2164.5151 0.74527451 -1.5356291 1.0918271 2.6796255 -2164.5151 0 1404200 -2164.5151 -2164.5151 0.0069432455 -0.074211578 0.049714494 0.04532682 -2164.5151 0 1404300 -2164.5151 -2164.5151 0.00011779681 0.00046510334 5.4626803e-05 -0.00016633973 -2164.5151 0 1404400 -2164.5151 -2164.5151 0.00024283634 0.00013742976 0.00022611026 0.000364969 -2164.5151 0 1404500 -2164.5151 -2164.5151 1.5503764e-07 1.6041616e-07 2.0808184e-07 9.6614934e-08 -2164.5151 0 1404535 -2164.5151 -2164.5151 -1.0592888e-08 2.3416349e-09 -1.7602946e-09 -3.2360003e-08 -2164.5151 0 Loop time of 1.78667 on 1 procs for 1140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.37208262 -2164.51514702 -2164.51514702 Force two-norm initial, final = 20.011 5.56581e-10 Force max component initial, final = 19.6441 1.21515e-10 Final line search alpha, max atom move = 1 1.21515e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 64.65 Neigh | 0.42265 | 0.42265 | 0.42265 | 0.0 | 23.66 Comm | 0.075692 | 0.075692 | 0.075692 | 0.0 | 4.24 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.132 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 508 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404535 -2165.8134 -2165.8134 -1771.2009 77.718207 -108.20065 -5283.1201 -2165.8134 0 1404600 -2165.9578 -2165.9578 -335.73522 -693.84035 -100.96836 -212.39694 -2165.9578 0 1404700 -2165.962 -2165.962 11.296212 117.01743 -57.321138 -25.807656 -2165.962 0 1404800 -2165.9622 -2165.9622 -0.82652146 -2.0259 0.44544785 -0.89911217 -2165.9622 0 1404900 -2165.9622 -2165.9622 -0.093586366 -3.8303233 -0.52370631 4.0732705 -2165.9622 0 1405000 -2165.9622 -2165.9622 0.52831815 0.71790276 0.66048113 0.20657056 -2165.9622 0 1405100 -2165.9622 -2165.9622 0.9614622 -0.67668861 3.0106819 0.55039332 -2165.9622 0 1405200 -2165.9622 -2165.9622 -0.076199698 -0.021903298 -0.10200616 -0.10468964 -2165.9622 0 1405300 -2165.9622 -2165.9622 -0.0059226589 0.0011692268 0.0033578386 -0.022295042 -2165.9622 0 1405400 -2165.9622 -2165.9622 -0.00054943521 -0.0028410482 0.00049444537 0.00069829717 -2165.9622 0 1405500 -2165.9622 -2165.9622 0.0031725585 0.0011862371 0.0051650478 0.0031663905 -2165.9622 0 1405600 -2165.9622 -2165.9622 -0.00019846276 -0.00017371169 -0.00022402201 -0.00019765457 -2165.9622 0 1405700 -2165.9622 -2165.9622 -1.9775996e-07 -1.6576759e-07 -2.3388677e-07 -1.9362552e-07 -2165.9622 0 1405755 -2165.9622 -2165.9622 -1.7508905e-08 -2.8882606e-08 -1.0942885e-08 -1.2701222e-08 -2165.9622 0 Loop time of 1.81844 on 1 procs for 1220 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.81344365 -2165.96218308 -2165.96218308 Force two-norm initial, final = 20.1937 2.17914e-10 Force max component initial, final = 19.8274 1.08327e-10 Final line search alpha, max atom move = 1 1.08327e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 67.91 Neigh | 0.36759 | 0.36759 | 0.36759 | 0.0 | 20.21 Comm | 0.074786 | 0.074786 | 0.074786 | 0.0 | 4.11 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1399 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 442 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405755 -2167.2051 -2167.2051 -1667.2802 -62.245346 -19.215423 -4920.3799 -2167.2051 0 1405800 -2167.3263 -2167.3263 -106.78742 -240.52653 -319.72755 239.89182 -2167.3263 0 1405900 -2167.3354 -2167.3354 95.122554 156.35795 17.937836 111.07188 -2167.3354 0 1406000 -2167.3356 -2167.3356 -7.7237654 -8.0925781 -5.9434886 -9.1352296 -2167.3356 0 1406100 -2167.3356 -2167.3356 -2.8733506 1.2113542 -2.872619 -6.958787 -2167.3356 0 1406200 -2167.3356 -2167.3356 0.75729976 0.79376727 1.1065616 0.37157038 -2167.3356 0 1406300 -2167.3356 -2167.3356 -0.0061993609 0.18357077 0.006830403 -0.20899925 -2167.3356 0 1406400 -2167.3356 -2167.3356 0.030889266 -0.23499953 0.095699286 0.23196804 -2167.3356 0 1406403 -2167.3356 -2167.3356 0.021210084 0.05312299 0.20857018 -0.19806292 -2167.3356 0 Loop time of 1.09981 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 = -2167.2051235 -2167.33558812 -2167.33558812 Force two-norm initial, final = 18.8039 0.00115663 Force max component initial, final = 18.4566 0.000782028 Final line search alpha, max atom move = 1 0.000782028 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65517 | 0.65517 | 0.65517 | 0.0 | 59.57 Neigh | 0.32134 | 0.32134 | 0.32134 | 0.0 | 29.22 Comm | 0.048093 | 0.048093 | 0.048093 | 0.0 | 4.37 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.05 Other | | 0.07447 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 388 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406403 -2168.3716 -2168.3716 -1380.6174 -265.34624 128.81755 -4005.3234 -2168.3716 0 1406500 -2168.4559 -2168.4559 58.846446 10.223292 53.222482 113.09356 -2168.4559 0 1406600 -2168.4575 -2168.4575 54.326601 75.074906 -20.728829 108.63373 -2168.4575 0 1406700 -2168.4576 -2168.4576 3.5775045 1.1120146 5.928981 3.6915178 -2168.4576 0 1406800 -2168.4576 -2168.4576 -3.6255538 -1.2603186 -7.6385403 -1.9778026 -2168.4576 0 1406900 -2168.4576 -2168.4576 -0.73192111 -0.56543022 -1.0540965 -0.57623656 -2168.4576 0 1407000 -2168.4576 -2168.4576 -0.0087716067 -0.035770756 -0.034624522 0.044080458 -2168.4576 0 1407100 -2168.4576 -2168.4576 -0.0057439314 -0.10446035 0.0098959622 0.077332593 -2168.4576 0 1407200 -2168.4576 -2168.4576 0.0020701782 -0.033974975 0.01575518 0.024430329 -2168.4576 0 1407300 -2168.4576 -2168.4576 0.0039823315 0.009642253 0.0027721911 -0.00046744963 -2168.4576 0 1407400 -2168.4576 -2168.4576 0.00016038849 0.00033647461 -0.0033354371 0.0034801279 -2168.4576 0 1407500 -2168.4576 -2168.4576 -0.0025112414 -0.0019176816 -0.0046941188 -0.00092192394 -2168.4576 0 1407600 -2168.4576 -2168.4576 -5.3178843e-07 -1.8800808e-06 -4.355551e-06 4.6402665e-06 -2168.4576 0 1407686 -2168.4576 -2168.4576 -8.4094749e-09 1.1859468e-08 2.619098e-10 -3.7349803e-08 -2168.4576 0 Loop time of 1.8287 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.37159845 -2168.45762197 -2168.45762197 Force two-norm initial, final = 15.3448 3.19695e-10 Force max component initial, final = 15.0173 1.40048e-10 Final line search alpha, max atom move = 1 1.40048e-10 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 70.92 Neigh | 0.31286 | 0.31286 | 0.31286 | 0.0 | 17.11 Comm | 0.072284 | 0.072284 | 0.072284 | 0.0 | 3.95 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.06 Other | | 0.1452 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 376 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407686 -2169.1044 -2169.1044 -854.57883 -466.08619 325.2847 -2422.935 -2169.1044 0 1407700 -2169.1299 -2169.1299 63.939585 78.285254 116.83107 -3.2975719 -2169.1299 0 1407800 -2169.135 -2169.135 -47.166659 -43.447774 -66.483872 -31.568331 -2169.135 0 1407900 -2169.1354 -2169.1354 10.542451 -38.73246 38.433403 31.926409 -2169.1354 0 1408000 -2169.1355 -2169.1355 -5.3635707 -10.953754 -1.6233188 -3.5136397 -2169.1355 0 1408100 -2169.1355 -2169.1355 -0.051280662 0.4125155 -0.20832239 -0.35803509 -2169.1355 0 1408200 -2169.1355 -2169.1355 -0.061833006 0.068860533 -0.21089945 -0.043460098 -2169.1355 0 1408300 -2169.1355 -2169.1355 0.12904572 0.15068136 -0.010498515 0.24695432 -2169.1355 0 1408400 -2169.1355 -2169.1355 0.018202734 0.0097244193 0.0065012209 0.038382562 -2169.1355 0 1408465 -2169.1355 -2169.1355 -0.0030349117 -0.0113936 0.011595598 -0.0093067338 -2169.1355 0 Loop time of 1.26004 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.10438946 -2169.13547532 -2169.13547532 Force two-norm initial, final = 9.50334 7.0561e-05 Force max component initial, final = 9.08109 4.34487e-05 Final line search alpha, max atom move = 1 4.34487e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78712 | 0.78712 | 0.78712 | 0.0 | 62.47 Neigh | 0.32914 | 0.32914 | 0.32914 | 0.0 | 26.12 Comm | 0.053806 | 0.053806 | 0.053806 | 0.0 | 4.27 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.0891 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 397 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408465 -2169.2504 -2169.2504 -179.94333 -659.25958 541.24619 -421.81659 -2169.2504 0 1408500 -2169.2514 -2169.2514 1.6875396 1.3511978 7.9887716 -4.2773505 -2169.2514 0 1408600 -2169.2515 -2169.2515 -17.248659 -19.281723 -3.5896023 -28.874651 -2169.2515 0 1408700 -2169.2515 -2169.2515 -2.3621428 -2.2544338 -2.9246131 -1.9073814 -2169.2515 0 1408800 -2169.2515 -2169.2515 -0.11743972 -0.15784048 -0.02327888 -0.17119981 -2169.2515 0 1408900 -2169.2515 -2169.2515 0.049722572 0.10031354 0.022789415 0.026064758 -2169.2515 0 1409000 -2169.2515 -2169.2515 0.080062556 0.092381142 0.10984887 0.037957659 -2169.2515 0 1409100 -2169.2515 -2169.2515 -0.047960799 -0.026962896 -0.051271982 -0.065647518 -2169.2515 0 1409174 -2169.2515 -2169.2515 0.0003341019 0.0037693526 -0.0058758613 0.0031088144 -2169.2515 0 Loop time of 0.985246 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.25044685 -2169.25149854 -2169.25149854 Force two-norm initial, final = 3.57884 8.36897e-05 Force max component initial, final = 2.47037 2.20149e-05 Final line search alpha, max atom move = 1 2.20149e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71699 | 0.71699 | 0.71699 | 0.0 | 72.77 Neigh | 0.14757 | 0.14757 | 0.14757 | 0.0 | 14.98 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 3.94 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.08107 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409174 -2168.8223 -2168.8223 537.2631 -770.77124 740.89463 1641.6659 -2168.8223 0 1409200 -2168.8342 -2168.8342 163.78786 118.48139 215.33618 157.54602 -2168.8342 0 1409300 -2168.8356 -2168.8356 37.474356 -82.052689 95.739939 98.735818 -2168.8356 0 1409400 -2168.8357 -2168.8357 0.4714125 2.7130924 12.651602 -13.950456 -2168.8357 0 1409500 -2168.8357 -2168.8357 -1.1972425 -2.2526627 -0.11144373 -1.2276211 -2168.8357 0 1409600 -2168.8357 -2168.8357 -0.2594175 0.054347234 -0.39835606 -0.43424368 -2168.8357 0 1409700 -2168.8357 -2168.8357 0.083419331 0.22066885 0.1610016 -0.13141245 -2168.8357 0 1409800 -2168.8357 -2168.8357 -0.023877544 0.0017677596 -0.017847249 -0.055553142 -2168.8357 0 1409840 -2168.8357 -2168.8357 -0.0030836469 -0.050926074 -0.027284478 0.068959611 -2168.8357 0 Loop time of 1.08071 on 1 procs for 666 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 = -2168.82234867 -2168.83574559 -2168.83574559 Force two-norm initial, final = 7.44409 0.000341673 Force max component initial, final = 6.15137 0.000258382 Final line search alpha, max atom move = 1 0.000258382 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67363 | 0.67363 | 0.67363 | 0.0 | 62.33 Neigh | 0.28304 | 0.28304 | 0.28304 | 0.0 | 26.19 Comm | 0.046268 | 0.046268 | 0.046268 | 0.0 | 4.28 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.06 Other | | 0.07699 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 341 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409840 -2167.9922 -2167.9922 1076.0393 -824.70695 855.44676 3197.3782 -2167.9922 0 1409900 -2168.0373 -2168.0373 113.70738 12.322952 17.467288 311.33189 -2168.0373 0 1410000 -2168.04 -2168.04 69.013147 159.60899 115.51834 -68.087884 -2168.04 0 1410100 -2168.0401 -2168.0401 1.893301 2.6665231 1.5490554 1.4643246 -2168.0401 0 1410200 -2168.0401 -2168.0401 -7.0954516 -1.7420903 -10.966279 -8.5779852 -2168.0401 0 1410300 -2168.0401 -2168.0401 -0.40625197 -4.118429 6.5518412 -3.652168 -2168.0401 0 1410400 -2168.0401 -2168.0401 -1.432562 -0.063004793 -1.1674437 -3.0672375 -2168.0401 0 1410500 -2168.0401 -2168.0401 -0.073920556 -0.11447564 0.03724556 -0.14453159 -2168.0401 0 1410600 -2168.0401 -2168.0401 0.050587009 0.060233989 0.097563523 -0.0060364835 -2168.0401 0 1410644 -2168.0401 -2168.0401 0.00084465953 0.0042979351 0.012282705 -0.014046661 -2168.0401 0 Loop time of 1.29346 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.9922418 -2168.0400869 -2168.0400869 Force two-norm initial, final = 13.0077 9.78261e-05 Force max component initial, final = 11.9821 5.26361e-05 Final line search alpha, max atom move = 1 5.26361e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81374 | 0.81374 | 0.81374 | 0.0 | 62.91 Neigh | 0.33074 | 0.33074 | 0.33074 | 0.0 | 25.57 Comm | 0.055442 | 0.055442 | 0.055442 | 0.0 | 4.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.09264 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 400 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410644 -2166.9809 -2166.9809 1406.5266 -757.72748 871.47239 4105.8349 -2166.9809 0 1410700 -2167.0532 -2167.0532 -95.911945 49.347698 -197.11233 -139.9712 -2167.0532 0 1410800 -2167.0553 -2167.0553 -8.0330679 -6.435015 -2.3817901 -15.282399 -2167.0553 0 1410900 -2167.0555 -2167.0555 -5.5499669 -14.764709 -0.49945019 -1.3857413 -2167.0555 0 1411000 -2167.0555 -2167.0555 -4.9240776 -2.4188155 -5.700356 -6.6530615 -2167.0555 0 1411100 -2167.0555 -2167.0555 0.023994259 0.53084435 -1.2124614 0.75359986 -2167.0555 0 1411200 -2167.0555 -2167.0555 0.12578407 0.067706034 0.23728722 0.072358969 -2167.0555 0 1411300 -2167.0555 -2167.0555 -0.28330533 -0.57241775 -0.24651249 -0.030985731 -2167.0555 0 1411400 -2167.0555 -2167.0555 -0.077850511 -0.1778991 -0.071210032 0.015557595 -2167.0555 0 1411500 -2167.0555 -2167.0555 0.11091745 0.082887302 0.1598349 0.090030154 -2167.0555 0 1411600 -2167.0555 -2167.0555 -0.014156507 -0.03834674 0.045342778 -0.049465558 -2167.0555 0 1411700 -2167.0555 -2167.0555 -0.0016365826 -0.0056004305 0.0015056426 -0.00081495997 -2167.0555 0 1411800 -2167.0555 -2167.0555 -0.00090857108 0.00017638151 -0.00098473012 -0.0019173646 -2167.0555 0 1411900 -2167.0555 -2167.0555 -2.4139046e-05 0.00010187001 -0.00010597312 -6.8314026e-05 -2167.0555 0 1411969 -2167.0555 -2167.0555 6.0193912e-06 4.7148931e-07 3.0648662e-06 1.4521818e-05 -2167.0555 0 Loop time of 1.92148 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.98092908 -2167.05548719 -2167.05548719 Force two-norm initial, final = 16.2736 6.21623e-08 Force max component initial, final = 15.3904 5.44303e-08 Final line search alpha, max atom move = 1 5.44303e-08 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3393 | 1.3393 | 1.3393 | 0.0 | 69.70 Neigh | 0.3507 | 0.3507 | 0.3507 | 0.0 | 18.25 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 4.06 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.07 Other | | 0.1519 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 426 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411969 -2165.9535 -2165.9535 1474.4401 -709.17213 805.22259 4327.2699 -2165.9535 0 1412000 -2166.0267 -2166.0267 -38.575735 -119.0869 20.079909 -16.720218 -2166.0267 0 1412100 -2166.0342 -2166.0342 1.6224097 -51.598114 17.913579 38.551765 -2166.0342 0 1412200 -2166.0344 -2166.0344 -3.5853027 -10.242658 -6.4516167 5.9383669 -2166.0344 0 1412300 -2166.0344 -2166.0344 4.1868205 9.481058 4.9632903 -1.8838868 -2166.0344 0 1412400 -2166.0344 -2166.0344 -0.57573134 -0.62004166 -1.6019083 0.49475595 -2166.0344 0 1412500 -2166.0344 -2166.0344 -0.56480605 -0.62617276 -0.067000292 -1.0012451 -2166.0344 0 1412600 -2166.0344 -2166.0344 0.30495258 0.61772198 0.11057023 0.18656552 -2166.0344 0 1412628 -2166.0344 -2166.0344 0.20513995 0.24793344 0.11532131 0.2521651 -2166.0344 0 Loop time of 1.11031 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.95345687 -2166.03441336 -2166.03441336 Force two-norm initial, final = 17.0152 0.00139929 Force max component initial, final = 16.2257 0.000945475 Final line search alpha, max atom move = 1 0.000945475 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66744 | 0.66744 | 0.66744 | 0.0 | 60.11 Neigh | 0.31674 | 0.31674 | 0.31674 | 0.0 | 28.53 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 4.40 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.0765 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 382 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412628 -2165.0103 -2165.0103 1392.5259 -638.63793 701.20555 4115.0101 -2165.0103 0 1412700 -2165.0802 -2165.0802 42.117945 310.52102 -444.41693 260.24974 -2165.0802 0 1412800 -2165.0819 -2165.0819 -27.226751 -23.342801 -32.293811 -26.043641 -2165.0819 0 1412900 -2165.082 -2165.082 -0.23671425 -0.68109327 0.33365259 -0.36270206 -2165.082 0 1413000 -2165.082 -2165.082 -0.22180664 1.3566149 -2.38019 0.35815526 -2165.082 0 1413100 -2165.082 -2165.082 0.02977949 -0.048437963 -0.16259237 0.3003688 -2165.082 0 1413200 -2165.082 -2165.082 0.13965493 0.035909937 0.12468747 0.25836738 -2165.082 0 1413300 -2165.082 -2165.082 -0.1984089 -0.22293493 -0.16931355 -0.20297822 -2165.082 0 1413340 -2165.082 -2165.082 -0.14170309 0.038510456 -0.015169015 -0.44845072 -2165.082 0 Loop time of 1.11426 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.01028672 -2165.08199341 -2165.08199341 Force two-norm initial, final = 16.1155 0.0017201 Force max component initial, final = 15.4351 0.00168204 Final line search alpha, max atom move = 1 0.00168204 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71812 | 0.71812 | 0.71812 | 0.0 | 64.45 Neigh | 0.26685 | 0.26685 | 0.26685 | 0.0 | 23.95 Comm | 0.046978 | 0.046978 | 0.046978 | 0.0 | 4.22 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.08153 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 326 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413340 -2164.201 -2164.201 1202.8214 -528.03008 584.00196 3552.4924 -2164.201 0 1413400 -2164.2536 -2164.2536 -5.0952032 -124.02629 401.46625 -292.72557 -2164.2536 0 1413500 -2164.2551 -2164.2551 -7.4331859 -25.071027 11.161325 -8.3898559 -2164.2551 0 1413600 -2164.2552 -2164.2552 -0.041034817 0.26961024 3.0408729 -3.4335876 -2164.2552 0 1413700 -2164.2552 -2164.2552 -0.38538716 -0.52483925 -0.33634898 -0.29497326 -2164.2552 0 1413800 -2164.2552 -2164.2552 0.22548374 -0.47142767 0.87293212 0.27494677 -2164.2552 0 1413900 -2164.2552 -2164.2552 -0.01438355 0.0097501577 -0.059905898 0.0070050909 -2164.2552 0 1414000 -2164.2552 -2164.2552 -0.019766293 -0.026582823 0.0041149708 -0.036831027 -2164.2552 0 1414100 -2164.2552 -2164.2552 6.0741604e-06 0.00015270294 -6.1409524e-05 -7.3070937e-05 -2164.2552 0 1414200 -2164.2552 -2164.2552 6.733458e-06 7.8903088e-06 6.841233e-06 5.468832e-06 -2164.2552 0 1414295 -2164.2552 -2164.2552 -3.9594857e-08 -5.71341e-08 -1.6814864e-08 -4.4835608e-08 -2164.2552 0 Loop time of 1.42283 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.20097987 -2164.25524752 -2164.25524752 Force two-norm initial, final = 13.8922 2.96707e-10 Force max component initial, final = 13.3296 2.14457e-10 Final line search alpha, max atom move = 1 2.14457e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96453 | 0.96453 | 0.96453 | 0.0 | 67.79 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 20.39 Comm | 0.058277 | 0.058277 | 0.058277 | 0.0 | 4.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1089 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 354 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414295 -2163.5499 -2163.5499 978.48855 -411.378 456.80842 2890.0352 -2163.5499 0 1414300 -2163.5674 -2163.5674 -3879.6261 -5056.5673 -4683.9433 -1898.3679 -2163.5674 0 1414400 -2163.5855 -2163.5855 -0.72604957 14.69613 11.439809 -28.314088 -2163.5855 0 1414500 -2163.5859 -2163.5859 -1.0068573 -1.1777132 -0.67469963 -1.1681591 -2163.5859 0 1414600 -2163.5859 -2163.5859 -1.1063524 -1.6416149 -1.2429951 -0.43444723 -2163.5859 0 1414700 -2163.5859 -2163.5859 -0.073452802 -0.65695441 0.69383778 -0.25724178 -2163.5859 0 1414713 -2163.5859 -2163.5859 0.053906181 0.0004487837 0.055905101 0.10536466 -2163.5859 0 Loop time of 0.770755 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.54986581 -2163.58586379 -2163.58586379 Force two-norm initial, final = 11.281 0.000715009 Force max component initial, final = 10.8472 0.00039546 Final line search alpha, max atom move = 1 0.00039546 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42086 | 0.42086 | 0.42086 | 0.0 | 54.60 Neigh | 0.26595 | 0.26595 | 0.26595 | 0.0 | 34.50 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 4.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.04 Other | | 0.04832 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 324 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414713 -2163.0671 -2163.0671 732.46395 -304.47868 338.43999 2163.4305 -2163.0671 0 1414800 -2163.087 -2163.087 -20.686849 -25.315445 -44.176312 7.4312087 -2163.087 0 1414900 -2163.0872 -2163.0872 0.47160365 0.25465161 0.15490304 1.0052563 -2163.0872 0 1415000 -2163.0872 -2163.0872 3.4323062 -0.25837086 3.2291467 7.3261428 -2163.0872 0 1415100 -2163.0872 -2163.0872 -0.2500956 0.10497195 -0.6167607 -0.23849806 -2163.0872 0 1415200 -2163.0872 -2163.0872 -0.29696641 -0.70221456 -0.085042463 -0.10364219 -2163.0872 0 1415300 -2163.0872 -2163.0872 -0.24362699 -0.33070556 -0.46653529 0.066359889 -2163.0872 0 1415400 -2163.0872 -2163.0872 -0.094291871 0.11984851 -0.11499782 -0.28772631 -2163.0872 0 1415500 -2163.0872 -2163.0872 -0.0020896332 0.001142292 -0.0085013772 0.0010901856 -2163.0872 0 1415600 -2163.0872 -2163.0872 -0.00263218 -0.0046959809 0.0067087813 -0.0099093403 -2163.0872 0 1415627 -2163.0872 -2163.0872 0.0079595981 -0.00099011075 0.030222181 -0.0053532756 -2163.0872 0 Loop time of 1.33875 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.06707394 -2163.08724362 -2163.08724362 Force two-norm initial, final = 8.43942 0.00012107 Force max component initial, final = 8.12206 0.000113481 Final line search alpha, max atom move = 1 0.000113481 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92449 | 0.92449 | 0.92449 | 0.0 | 69.06 Neigh | 0.25344 | 0.25344 | 0.25344 | 0.0 | 18.93 Comm | 0.054658 | 0.054658 | 0.054658 | 0.0 | 4.08 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1052 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 305 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415627 -2162.7581 -2162.7581 431.64764 -231.35368 195.87506 1330.4215 -2162.7581 0 1415700 -2162.7661 -2162.7661 12.712738 1.5367256 52.637611 -16.036121 -2162.7661 0 1415800 -2162.7663 -2162.7663 12.486159 -6.684167 7.0633849 37.079258 -2162.7663 0 1415900 -2162.7663 -2162.7663 -0.51606829 -5.4146034 3.8014605 0.064938047 -2162.7663 0 1416000 -2162.7663 -2162.7663 -0.17430502 1.2357309 -2.3599045 0.60125852 -2162.7663 0 1416100 -2162.7663 -2162.7663 -0.58860122 -0.53742843 0.20229798 -1.4306732 -2162.7663 0 1416200 -2162.7663 -2162.7663 -0.032812142 -0.061545782 0.02534835 -0.062238996 -2162.7663 0 1416300 -2162.7663 -2162.7663 6.7209767e-05 0.034045813 0.01018017 -0.044024353 -2162.7663 0 Loop time of 1.04405 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.75810205 -2162.76632551 -2162.76632551 Force two-norm initial, final = 5.21483 0.000321711 Force max component initial, final = 4.99569 0.000165309 Final line search alpha, max atom move = 1 0.000165309 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6805 | 0.6805 | 0.6805 | 0.0 | 65.18 Neigh | 0.24088 | 0.24088 | 0.24088 | 0.0 | 23.07 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 4.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.07792 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 290 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416300 -2162.6236 -2162.6236 187.9051 -84.684578 84.691983 563.70788 -2162.6236 0 1416400 -2162.6252 -2162.6252 3.0157957 -1.8162555 7.7514611 3.1121813 -2162.6252 0 1416500 -2162.6252 -2162.6252 0.21184423 0.22278722 0.25810958 0.1546359 -2162.6252 0 1416600 -2162.6252 -2162.6252 -0.13767441 0.17884786 -0.26599193 -0.32587914 -2162.6252 0 1416700 -2162.6252 -2162.6252 0.032940452 0.08436025 -0.025152665 0.03961377 -2162.6252 0 1416800 -2162.6252 -2162.6252 0.10357925 0.12858987 0.015303964 0.16684391 -2162.6252 0 1416900 -2162.6252 -2162.6252 -0.045597911 0.0017110569 -0.085816197 -0.052688593 -2162.6252 0 Loop time of 0.868281 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 = -2162.62362058 -2162.62521405 -2162.62521405 Force two-norm initial, final = 2.20605 0.000386746 Force max component initial, final = 2.11696 0.000322291 Final line search alpha, max atom move = 1 0.000322291 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60704 | 0.60704 | 0.60704 | 0.0 | 69.91 Neigh | 0.15642 | 0.15642 | 0.15642 | 0.0 | 18.01 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 4.06 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.06895 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416900 -2162.6625 -2162.6625 -64.494586 5.5147676 -27.698228 -171.3003 -2162.6625 0 1417000 -2162.6626 -2162.6626 -9.6378082 -4.8920115 -12.8466 -11.174814 -2162.6626 0 1417100 -2162.6626 -2162.6626 0.039492172 0.033191891 0.02005023 0.065234394 -2162.6626 0 1417200 -2162.6626 -2162.6626 0.05078985 0.13814311 -0.067734598 0.081961036 -2162.6626 0 1417300 -2162.6626 -2162.6626 -0.017581713 -0.030289398 -0.0024187252 -0.020037016 -2162.6626 0 1417400 -2162.6626 -2162.6626 -2.5956571e-05 -2.8628623e-05 2.744224e-05 -7.668333e-05 -2162.6626 0 1417500 -2162.6626 -2162.6626 -3.3376528e-05 0.00010012312 -0.00011765776 -8.2594941e-05 -2162.6626 0 1417600 -2162.6626 -2162.6626 -2.575397e-07 -1.688919e-06 6.4040944e-07 2.7589043e-07 -2162.6626 0 1417700 -2162.6626 -2162.6626 1.050746e-09 2.0250312e-09 3.2234483e-08 -3.1107276e-08 -2162.6626 0 1417722 -2162.6626 -2162.6626 2.1137961e-07 3.8018365e-07 -1.2841688e-08 2.6679688e-07 -2162.6626 0 Loop time of 1.07233 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.66246757 -2162.66257991 -2162.66257991 Force two-norm initial, final = 0.660686 1.76213e-09 Force max component initial, final = 0.643337 1.4278e-09 Final line search alpha, max atom move = 1 1.4278e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83197 | 0.83197 | 0.83197 | 0.0 | 77.59 Neigh | 0.10523 | 0.10523 | 0.10523 | 0.0 | 9.81 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.80 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.09353 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 128 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417722 -2162.8759 -2162.8759 -263.96148 166.86787 -124.64351 -834.10881 -2162.8759 0 1417800 -2162.8793 -2162.8793 -11.084992 58.000026 48.091198 -139.3462 -2162.8793 0 1417900 -2162.8794 -2162.8794 -0.1044411 0.27718517 -0.25817875 -0.33232971 -2162.8794 0 1418000 -2162.8794 -2162.8794 -0.077529214 0.029788394 0.058918514 -0.32129455 -2162.8794 0 1418100 -2162.8794 -2162.8794 1.1606501 0.5694321 0.72003465 2.1924836 -2162.8794 0 1418200 -2162.8794 -2162.8794 -0.012405428 -0.014710478 0.00045214833 -0.022957955 -2162.8794 0 1418300 -2162.8794 -2162.8794 -0.00642362 -0.010148811 -0.0055124882 -0.0036095608 -2162.8794 0 1418400 -2162.8794 -2162.8794 -0.0025063739 -0.0032099803 -0.0018799507 -0.0024291907 -2162.8794 0 1418500 -2162.8794 -2162.8794 -2.3058872e-05 -2.5548632e-05 -3.2985757e-05 -1.0642228e-05 -2162.8794 0 1418598 -2162.8794 -2162.8794 -1.5092852e-08 -1.0938789e-07 -6.4687002e-08 1.2879633e-07 -2162.8794 0 Loop time of 1.19641 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.87591133 -2162.87941143 -2162.87941143 Force two-norm initial, final = 3.28777 8.58251e-10 Force max component initial, final = 3.13253 4.83704e-10 Final line search alpha, max atom move = 1 4.83704e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88895 | 0.88895 | 0.88895 | 0.0 | 74.30 Neigh | 0.15955 | 0.15955 | 0.15955 | 0.0 | 13.34 Comm | 0.046661 | 0.046661 | 0.046661 | 0.0 | 3.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1003 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418598 -2163.2626 -2163.2626 -528.71349 243.9203 -237.31636 -1592.7444 -2163.2626 0 1418600 -2163.2633 -2163.2633 -146.72351 -190.52405 -192.62628 -57.020208 -2163.2633 0 1418700 -2163.2745 -2163.2745 -1.460734 0.78581764 12.476805 -17.644825 -2163.2745 0 1418800 -2163.2746 -2163.2746 5.3458003 11.943155 -10.162605 14.256851 -2163.2746 0 1418900 -2163.2746 -2163.2746 -0.92749947 -0.36311755 -0.28611011 -2.1332707 -2163.2746 0 1419000 -2163.2746 -2163.2746 -0.0061401901 0.10117939 -0.16071962 0.041119665 -2163.2746 0 1419100 -2163.2746 -2163.2746 0.094154487 0.0062603985 0.20048405 0.075719013 -2163.2746 0 1419190 -2163.2746 -2163.2746 -0.013882755 -0.092079191 0.097408074 -0.046977149 -2163.2746 0 Loop time of 0.888836 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.26262393 -2163.27457983 -2163.27457983 Force two-norm initial, final = 6.21856 0.000584771 Force max component initial, final = 5.98118 0.000365744 Final line search alpha, max atom move = 1 0.000365744 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59855 | 0.59855 | 0.59855 | 0.0 | 67.34 Neigh | 0.18564 | 0.18564 | 0.18564 | 0.0 | 20.89 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 4.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.06758 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 226 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419190 -2163.8203 -2163.8203 -752.58246 317.33456 -332.04748 -2243.0345 -2163.8203 0 1419200 -2163.8372 -2163.8372 -71.85729 540.91099 563.50636 -1319.9892 -2163.8372 0 1419300 -2163.8444 -2163.8444 27.75782 37.229396 26.748661 19.295402 -2163.8444 0 1419400 -2163.8448 -2163.8448 -1.1003462 9.7210859 10.198659 -23.220783 -2163.8448 0 1419500 -2163.8448 -2163.8448 2.109705 6.1218879 -2.2955199 2.5027471 -2163.8448 0 1419600 -2163.8448 -2163.8448 1.3659473 -5.2554637 2.3511767 7.0021289 -2163.8448 0 1419700 -2163.8448 -2163.8448 0.036382517 0.24951461 0.89796992 -1.038337 -2163.8448 0 1419800 -2163.8448 -2163.8448 -0.047905369 -0.46259213 -0.34930546 0.66818148 -2163.8448 0 1419900 -2163.8448 -2163.8448 0.10369963 -0.15873313 0.013647317 0.45618469 -2163.8448 0 1420000 -2163.8448 -2163.8448 0.010600088 0.019605758 0.0092449717 0.0029495334 -2163.8448 0 1420100 -2163.8448 -2163.8448 0.0025603229 -0.0027760435 0.0020801478 0.0083768645 -2163.8448 0 1420200 -2163.8448 -2163.8448 0.00048088166 -0.00032391042 -0.0014620135 0.0032285689 -2163.8448 0 1420210 -2163.8448 -2163.8448 4.3219715e-05 5.7693367e-05 0.00011057359 -3.8607808e-05 -2163.8448 0 Loop time of 1.47598 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.82034031 -2163.84477286 -2163.84477286 Force two-norm initial, final = 8.74413 9.53699e-07 Force max component initial, final = 8.42193 4.15092e-07 Final line search alpha, max atom move = 1 4.15092e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 69.78 Neigh | 0.26909 | 0.26909 | 0.26909 | 0.0 | 18.23 Comm | 0.059689 | 0.059689 | 0.059689 | 0.0 | 4.04 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.1161 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 330 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420210 -2164.5418 -2164.5418 -956.47429 414.2178 -433.33748 -2850.3032 -2164.5418 0 1420300 -2164.5813 -2164.5813 200.82205 204.21 239.31534 158.94081 -2164.5813 0 1420400 -2164.5819 -2164.5819 -4.9007909 -7.5347886 -6.1687949 -0.99878916 -2164.5819 0 1420500 -2164.5819 -2164.5819 -2.4756839 -4.274656 -3.6964734 0.54407785 -2164.5819 0 1420600 -2164.5819 -2164.5819 0.50983345 -1.1584265 4.2600918 -1.5721649 -2164.5819 0 1420700 -2164.5819 -2164.5819 0.317093 0.10127253 0.6824592 0.16754727 -2164.5819 0 1420800 -2164.5819 -2164.5819 0.26099037 0.2619663 0.40744803 0.11355678 -2164.5819 0 1420900 -2164.5819 -2164.5819 0.018050486 0.061624374 -0.010888628 0.003415712 -2164.5819 0 1421000 -2164.5819 -2164.5819 -0.0008992581 -0.0018302798 -0.0014373882 0.00056989372 -2164.5819 0 1421100 -2164.5819 -2164.5819 -0.00059595136 -0.00087534304 -0.00045712647 -0.00045538459 -2164.5819 0 1421200 -2164.5819 -2164.5819 -1.5378301e-06 -1.770111e-06 -1.501102e-06 -1.3422771e-06 -2164.5819 0 1421300 -2164.5819 -2164.5819 -9.1480931e-08 -1.9624352e-08 -4.2537096e-07 1.7055252e-07 -2164.5819 0 1421338 -2164.5819 -2164.5819 -2.5440745e-08 8.0619079e-09 -9.4358737e-08 9.9745933e-09 -2164.5819 0 Loop time of 1.67724 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.54183023 -2164.58188974 -2164.58188974 Force two-norm initial, final = 11.1217 3.84729e-10 Force max component initial, final = 10.6998 3.5413e-10 Final line search alpha, max atom move = 1 3.5413e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 67.85 Neigh | 0.34049 | 0.34049 | 0.34049 | 0.0 | 20.30 Comm | 0.068839 | 0.068839 | 0.068839 | 0.0 | 4.10 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.06 Other | | 0.1286 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 416 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421338 -2165.4097 -2165.4097 -1131.9582 504.6184 -549.72009 -3350.7728 -2165.4097 0 1421400 -2165.4626 -2165.4626 -287.48903 -312.8894 -395.34131 -154.23638 -2165.4626 0 1421500 -2165.4659 -2165.4659 -42.441186 -129.95341 53.128617 -50.498766 -2165.4659 0 1421600 -2165.4661 -2165.4661 -5.5267775 -9.381287 6.6559669 -13.855013 -2165.4661 0 1421700 -2165.4661 -2165.4661 -3.3714735 2.8876323 -13.286812 0.28475859 -2165.4661 0 1421800 -2165.4662 -2165.4662 0.43465366 3.0230995 -0.54828954 -1.170849 -2165.4662 0 1421841 -2165.4662 -2165.4662 0.0023427739 -0.061980191 -0.11084394 0.17985245 -2165.4662 0 Loop time of 0.974558 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.40966043 -2165.46615104 -2165.46615104 Force two-norm initial, final = 13.106 0.00107876 Force max component initial, final = 12.5751 0.000674991 Final line search alpha, max atom move = 1 0.000674991 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50748 | 0.50748 | 0.50748 | 0.0 | 52.07 Neigh | 0.36153 | 0.36153 | 0.36153 | 0.0 | 37.10 Comm | 0.045818 | 0.045818 | 0.045818 | 0.0 | 4.70 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.05 Other | | 0.05917 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 440 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421841 -2166.3874 -2166.3874 -1275.2511 565.56602 -647.63618 -3743.6831 -2166.3874 0 1421900 -2166.4555 -2166.4555 -27.891658 19.324557 -35.139729 -67.859802 -2166.4555 0 1422000 -2166.4575 -2166.4575 -17.03652 -13.485509 -15.22869 -22.39536 -2166.4575 0 1422100 -2166.4577 -2166.4577 -5.8466592 -16.848536 5.4418563 -6.1332976 -2166.4577 0 1422200 -2166.4577 -2166.4577 -1.4046572 -0.90277467 -2.4191239 -0.89207306 -2166.4577 0 1422300 -2166.4577 -2166.4577 -5.7475198 -3.3994778 -7.9387698 -5.9043119 -2166.4577 0 1422400 -2166.4577 -2166.4577 -0.21975719 -0.09262439 -0.2988904 -0.2677568 -2166.4577 0 1422500 -2166.4577 -2166.4577 -0.0076844636 -0.0012034906 0.0094986436 -0.031348544 -2166.4577 0 1422600 -2166.4577 -2166.4577 -0.018589076 -0.07766209 -0.078792263 0.10068713 -2166.4577 0 1422700 -2166.4577 -2166.4577 -1.2661522e-05 0.0013022361 -0.00056721813 -0.00077300258 -2166.4577 0 1422800 -2166.4577 -2166.4577 8.0878079e-07 -2.0674956e-06 -1.6559354e-06 6.1497734e-06 -2166.4577 0 1422900 -2166.4577 -2166.4577 1.2195188e-07 -1.4046835e-06 1.4865165e-06 2.8402258e-07 -2166.4577 0 1423000 -2166.4577 -2166.4577 -2.8309321e-08 -7.4831175e-08 -1.0775445e-08 6.7865651e-10 -2166.4577 0 1423009 -2166.4577 -2166.4577 1.8251372e-08 -3.728972e-09 2.9352866e-08 2.9130221e-08 -2166.4577 0 Loop time of 1.75642 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.38741655 -2166.45766567 -2166.45766567 Force two-norm initial, final = 14.6559 1.737e-10 Force max component initial, final = 14.0453 1.10092e-10 Final line search alpha, max atom move = 1 1.10092e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 67.52 Neigh | 0.34242 | 0.34242 | 0.34242 | 0.0 | 19.50 Comm | 0.071428 | 0.071428 | 0.071428 | 0.0 | 4.07 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.06 Other | | 0.1553 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 415 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423009 -2167.4087 -2167.4087 -1271.7787 644.62256 -719.84558 -3740.113 -2167.4087 0 1423100 -2167.4793 -2167.4793 51.187909 91.819331 11.509867 50.234528 -2167.4793 0 1423200 -2167.4817 -2167.4817 5.7890648 12.923757 -13.326739 17.770177 -2167.4817 0 1423300 -2167.4818 -2167.4818 -7.2272047 -19.646379 4.5352089 -6.5704436 -2167.4818 0 1423400 -2167.4818 -2167.4818 -0.59571946 -0.53462625 -0.59490349 -0.65762864 -2167.4818 0 1423500 -2167.4818 -2167.4818 -0.22709444 -0.79202282 0.11262631 -0.0018867989 -2167.4818 0 1423600 -2167.4818 -2167.4818 0.39206133 0.35559117 0.75930593 0.061286881 -2167.4818 0 1423700 -2167.4818 -2167.4818 -0.062525351 0.066112518 -0.2219696 -0.031718969 -2167.4818 0 1423800 -2167.4818 -2167.4818 0.016057085 0.28910654 0.045772827 -0.28670811 -2167.4818 0 1423900 -2167.4818 -2167.4818 -0.0064264019 0.0087554122 -0.0014902379 -0.02654438 -2167.4818 0 1424000 -2167.4818 -2167.4818 5.6420403e-05 -8.4837528e-05 -0.00014813955 0.00040223829 -2167.4818 0 1424100 -2167.4818 -2167.4818 -7.8948028e-08 1.5706355e-06 1.6431135e-06 -3.450593e-06 -2167.4818 0 1424200 -2167.4818 -2167.4818 -1.624669e-08 -4.5064243e-08 -1.7302635e-08 1.3626808e-08 -2167.4818 0 1424300 -2167.4818 -2167.4818 2.1993151e-09 4.3698709e-09 -1.8060321e-09 4.0341064e-09 -2167.4818 0 1424400 -2167.4818 -2167.4818 2.4314277e-08 3.6181236e-08 2.7033056e-08 9.7285389e-09 -2167.4818 0 1424431 -2167.4818 -2167.4818 -2.4642323e-09 -4.9194541e-09 -4.1463744e-09 1.6731316e-09 -2167.4818 0 Loop time of 1.99681 on 1 procs for 1422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.40870571 -2167.48181759 -2167.48181759 Force two-norm initial, final = 14.7435 3.7789e-11 Force max component initial, final = 14.027 1.84411e-11 Final line search alpha, max atom move = 1 1.84411e-11 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 72.11 Neigh | 0.3133 | 0.3133 | 0.3133 | 0.0 | 15.69 Comm | 0.079447 | 0.079447 | 0.079447 | 0.0 | 3.98 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.06 Other | | 0.1627 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 380 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424431 -2168.3527 -2168.3527 -1150.3185 691.67683 -761.0326 -3381.5996 -2168.3527 0 1424500 -2168.4114 -2168.4114 71.272598 30.94257 35.301777 147.57345 -2168.4114 0 1424600 -2168.4137 -2168.4137 -43.423512 -74.002315 -24.769506 -31.498717 -2168.4137 0 1424700 -2168.4138 -2168.4138 -4.2069195 -11.103648 8.2225651 -9.7396759 -2168.4138 0 1424800 -2168.4138 -2168.4138 0.58956109 0.52974764 0.69540954 0.5435261 -2168.4138 0 1424900 -2168.4138 -2168.4138 0.18413019 -0.010988683 0.039738742 0.52364051 -2168.4138 0 1425000 -2168.4138 -2168.4138 0.88610445 1.2346178 0.54262068 0.88107488 -2168.4138 0 1425100 -2168.4138 -2168.4138 -0.16879101 -0.20684229 -0.13221111 -0.16731963 -2168.4138 0 1425200 -2168.4138 -2168.4138 -0.024536418 -0.00038365502 -0.029116332 -0.044109266 -2168.4138 0 1425300 -2168.4138 -2168.4138 -0.00092121201 9.2644163e-05 -0.00075436697 -0.0021019132 -2168.4138 0 1425400 -2168.4138 -2168.4138 -0.00013703173 -0.00030256878 -2.1193306e-05 -8.7333095e-05 -2168.4138 0 1425477 -2168.4138 -2168.4138 0.00032575565 -0.0013829782 0.00031448407 0.0020457611 -2168.4138 0 Loop time of 1.54378 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.35265829 -2168.41376202 -2168.41376202 Force two-norm initial, final = 13.4849 9.36463e-06 Force max component initial, final = 12.6781 7.67038e-06 Final line search alpha, max atom move = 1 7.67038e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 68.39 Neigh | 0.30307 | 0.30307 | 0.30307 | 0.0 | 19.63 Comm | 0.063536 | 0.063536 | 0.063536 | 0.0 | 4.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1202 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48454 ave 48454 max 48454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48454 Ave neighs/atom = 417.707 Neighbor list builds = 371 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425477 -2169.049 -2169.049 -830.95418 702.40151 -748.20728 -2447.0568 -2169.049 0 1425500 -2169.0765 -2169.0765 124.30393 -44.805525 204.56165 213.15568 -2169.0765 0 1425600 -2169.0804 -2169.0804 -40.467336 -14.108349 -65.50674 -41.78692 -2169.0804 0 1425700 -2169.0807 -2169.0807 0.71116192 0.05558152 2.5584442 -0.48053991 -2169.0807 0 1425800 -2169.0807 -2169.0807 -0.071824995 0.019139325 0.35941282 -0.59402713 -2169.0807 0 1425900 -2169.0807 -2169.0807 -0.76080501 -1.5773605 -0.83587362 0.13081908 -2169.0807 0 1426000 -2169.0807 -2169.0807 -0.30988605 -0.30476163 0.17114859 -0.79604511 -2169.0807 0 1426100 -2169.0807 -2169.0807 -0.025688479 0.0051959477 -0.028031597 -0.054229789 -2169.0807 0 1426200 -2169.0807 -2169.0807 0.032748945 0.074697456 0.0073464503 0.01620293 -2169.0807 0 1426300 -2169.0807 -2169.0807 0.097538649 0.2042628 -0.040514346 0.1288675 -2169.0807 0 1426354 -2169.0807 -2169.0807 0.019345719 0.024815993 0.0095221955 0.023698969 -2169.0807 0 Loop time of 1.29335 on 1 procs for 877 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 = -2169.04897363 -2169.08071422 -2169.08071422 Force two-norm initial, final = 10.1114 0.000205205 Force max component initial, final = 9.17158 9.29748e-05 Final line search alpha, max atom move = 1 9.29748e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88554 | 0.88554 | 0.88554 | 0.0 | 68.47 Neigh | 0.25276 | 0.25276 | 0.25276 | 0.0 | 19.54 Comm | 0.053376 | 0.053376 | 0.053376 | 0.0 | 4.13 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.1006 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48470 ave 48470 max 48470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48470 Ave neighs/atom = 417.845 Neighbor list builds = 308 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426354 -2169.2924 -2169.2924 -264.7367 690.84257 -649.22361 -835.82907 -2169.2924 0 1426400 -2169.2961 -2169.2961 16.306447 77.112875 -29.466421 1.2728875 -2169.2961 0 1426500 -2169.2963 -2169.2963 -6.3441942 0.096885197 -15.476746 -3.6527221 -2169.2963 0 1426600 -2169.2963 -2169.2963 -0.49919898 1.1897235 -2.2845762 -0.40274423 -2169.2963 0 1426700 -2169.2963 -2169.2963 1.6572883 0.67282992 3.6813522 0.61768285 -2169.2963 0 1426800 -2169.2963 -2169.2963 -0.087475322 0.10663088 -0.53149929 0.16244244 -2169.2963 0 1426900 -2169.2963 -2169.2963 -0.19131121 -0.41534307 -0.56470999 0.40611943 -2169.2963 0 1427000 -2169.2963 -2169.2963 -0.074833784 0.054093209 -0.23762003 -0.040974532 -2169.2963 0 1427100 -2169.2963 -2169.2963 -0.0039170263 0.0016399374 -0.012164721 -0.0012262956 -2169.2963 0 1427200 -2169.2963 -2169.2963 -0.00022920361 -0.00053527907 0.00013361246 -0.00028594422 -2169.2963 0 1427213 -2169.2963 -2169.2963 7.5712552e-05 0.00018089454 0.00012640194 -8.0158831e-05 -2169.2963 0 Loop time of 1.24431 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.29235812 -2169.29627253 -2169.29627253 Force two-norm initial, final = 4.77751 2.23424e-06 Force max component initial, final = 3.13205 6.77717e-07 Final line search alpha, max atom move = 1 6.77717e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8685 | 0.8685 | 0.8685 | 0.0 | 69.80 Neigh | 0.22548 | 0.22548 | 0.22548 | 0.0 | 18.12 Comm | 0.050625 | 0.050625 | 0.050625 | 0.0 | 4.07 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.07 Other | | 0.09871 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48478 ave 48478 max 48478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48478 Ave neighs/atom = 417.914 Neighbor list builds = 276 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427213 -2168.9398 -2168.9398 482.24492 618.42441 -486.79565 1315.106 -2168.9398 0 1427300 -2168.948 -2168.948 -36.666027 6.4501284 -101.76422 -14.683994 -2168.948 0 1427400 -2168.9481 -2168.9481 -2.8022504 4.2790781 -8.2895526 -4.3962767 -2168.9481 0 1427500 -2168.9481 -2168.9481 0.25580774 0.24352045 0.28863148 0.23527129 -2168.9481 0 1427600 -2168.9481 -2168.9481 0.54229913 0.85219094 0.91592412 -0.14121766 -2168.9481 0 1427700 -2168.9481 -2168.9481 -0.025474846 -0.047206655 -0.054040564 0.02482268 -2168.9481 0 1427731 -2168.9481 -2168.9481 0.10217148 0.08255847 0.068586976 0.155369 -2168.9481 0 Loop time of 0.824254 on 1 procs for 518 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 = -2168.93978025 -2168.94813829 -2168.94813829 Force two-norm initial, final = 5.82533 0.000709235 Force max component initial, final = 4.92769 0.000582153 Final line search alpha, max atom move = 1 0.000582153 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52108 | 0.52108 | 0.52108 | 0.0 | 63.22 Neigh | 0.2074 | 0.2074 | 0.2074 | 0.0 | 25.16 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 4.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.06 Other | | 0.06007 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 256 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427731 -2168.013 -2168.013 1223.4456 439.63954 -278.35609 3509.0534 -2168.013 0 1427800 -2168.0681 -2168.0681 -48.275311 10.358699 -110.39154 -44.793091 -2168.0681 0 1427900 -2168.0694 -2168.0694 -3.9165986 -40.111993 11.691269 16.670928 -2168.0694 0 1428000 -2168.0695 -2168.0695 -3.9089959 -3.3385547 -13.964738 5.5763055 -2168.0695 0 1428100 -2168.0695 -2168.0695 0.45528514 1.2322728 0.34163285 -0.20805029 -2168.0695 0 1428200 -2168.0695 -2168.0695 -0.072951464 0.0011910625 0.20862119 -0.42866664 -2168.0695 0 1428300 -2168.0695 -2168.0695 0.58693855 0.49419711 1.3599635 -0.093344972 -2168.0695 0 1428400 -2168.0695 -2168.0695 -0.057083926 0.033145054 -0.17575588 -0.028640952 -2168.0695 0 1428500 -2168.0695 -2168.0695 0.15124035 0.28265931 0.1981783 -0.027116559 -2168.0695 0 1428600 -2168.0695 -2168.0695 0.057104735 0.11666343 -0.018575405 0.073226177 -2168.0695 0 1428700 -2168.0695 -2168.0695 0.01073983 -0.0040025353 0.016020447 0.020201577 -2168.0695 0 1428800 -2168.0695 -2168.0695 0.0083083444 -0.010830157 0.0064241165 0.029331074 -2168.0695 0 1428829 -2168.0695 -2168.0695 -0.0020617138 -0.0075146723 0.006476427 -0.0051468963 -2168.0695 0 Loop time of 1.57494 on 1 procs for 1098 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.01304344 -2168.06946278 -2168.06946278 Force two-norm initial, final = 13.5509 4.22097e-05 Force max component initial, final = 13.1498 2.81693e-05 Final line search alpha, max atom move = 1 2.81693e-05 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 70.19 Neigh | 0.2804 | 0.2804 | 0.2804 | 0.0 | 17.80 Comm | 0.063342 | 0.063342 | 0.063342 | 0.0 | 4.02 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1245 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 344 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428829 -2166.6985 -2166.6985 1813.5148 245.70287 -56.849188 5251.6907 -2166.6985 0 1428900 -2166.8151 -2166.8151 50.495612 137.04689 4.3343804 10.105563 -2166.8151 0 1429000 -2166.8187 -2166.8187 4.1556709 -4.521083 3.1434157 13.84468 -2166.8187 0 1429100 -2166.8189 -2166.8189 0.32285925 1.4261908 -0.73284869 0.27523563 -2166.8189 0 1429200 -2166.8189 -2166.8189 -0.20687453 -0.32135531 -0.27980411 -0.019464182 -2166.8189 0 1429300 -2166.8189 -2166.8189 0.052942636 0.046140748 -0.020087848 0.13277501 -2166.8189 0 1429400 -2166.8189 -2166.8189 -0.15487537 0.7362497 -0.5258082 -0.67506762 -2166.8189 0 1429500 -2166.8189 -2166.8189 0.098717569 0.17905328 0.14573838 -0.028638954 -2166.8189 0 1429600 -2166.8189 -2166.8189 -0.0011497397 0.010040564 -0.013632856 0.0001430734 -2166.8189 0 1429700 -2166.8189 -2166.8189 -0.0038145236 -0.0055254 -0.0035558239 -0.0023623468 -2166.8189 0 1429800 -2166.8189 -2166.8189 -0.00016330636 -6.2719905e-05 0.00020398537 -0.00063118453 -2166.8189 0 1429900 -2166.8189 -2166.8189 5.9831146e-06 6.9965067e-05 1.0680617e-05 -6.2696341e-05 -2166.8189 0 1429973 -2166.8189 -2166.8189 -2.733001e-08 -2.1803855e-07 -8.306361e-08 2.1911213e-07 -2166.8189 0 Loop time of 1.61292 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.69854739 -2166.81886488 -2166.81886488 Force two-norm initial, final = 20.0906 3.42069e-09 Force max component initial, final = 19.6856 8.21261e-10 Final line search alpha, max atom move = 1 8.21261e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 71.52 Neigh | 0.26273 | 0.26273 | 0.26273 | 0.0 | 16.29 Comm | 0.064486 | 0.064486 | 0.064486 | 0.0 | 4.00 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1309 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 322 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429973 -2165.2317 -2165.2317 2086.7538 -24.391388 80.546843 6204.106 -2165.2317 0 1430000 -2165.3752 -2165.3752 1002.0052 995.19331 1117.0727 893.74943 -2165.3752 0 1430100 -2165.3924 -2165.3924 19.182155 0.86833806 23.721582 32.956544 -2165.3924 0 1430200 -2165.3932 -2165.3932 -0.47786619 -8.7915141 -14.893508 22.251423 -2165.3932 0 1430300 -2165.3933 -2165.3933 2.7052002 6.2093642 6.9291014 -5.0228651 -2165.3933 0 1430400 -2165.3933 -2165.3933 -0.64587419 -0.16702874 -0.97472044 -0.79587341 -2165.3933 0 1430500 -2165.3933 -2165.3933 0.93799602 0.29741828 1.9119116 0.60465816 -2165.3933 0 1430600 -2165.3933 -2165.3933 0.34066997 0.36068706 0.30060483 0.36071801 -2165.3933 0 1430700 -2165.3933 -2165.3933 -0.00087578954 0.017026176 0.026516023 -0.046169567 -2165.3933 0 1430748 -2165.3933 -2165.3933 -0.00058923728 -0.0087714078 -0.036028628 0.043032324 -2165.3933 0 Loop time of 1.26503 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.23173957 -2165.39328447 -2165.39328447 Force two-norm initial, final = 23.7121 0.000217428 Force max component initial, final = 23.2653 0.000161358 Final line search alpha, max atom move = 1 0.000161358 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77915 | 0.77915 | 0.77915 | 0.0 | 61.59 Neigh | 0.34002 | 0.34002 | 0.34002 | 0.0 | 26.88 Comm | 0.055177 | 0.055177 | 0.055177 | 0.0 | 4.36 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.08984 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 417 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430748 -2163.7809 -2163.7809 2166.4862 -157.32047 159.95735 6496.8217 -2163.7809 0 1430800 -2163.9421 -2163.9421 -518.74255 -184.89525 -467.32627 -904.00611 -2163.9421 0 1430900 -2163.9521 -2163.9521 -31.568328 32.259506 -99.387684 -27.576808 -2163.9521 0 1431000 -2163.9523 -2163.9523 -15.359696 -12.760767 -18.362814 -14.955505 -2163.9523 0 1431100 -2163.9523 -2163.9523 -1.9531556 2.241943 -2.1693677 -5.932042 -2163.9523 0 1431200 -2163.9523 -2163.9523 -0.20982643 -4.1322542 2.043389 1.4593859 -2163.9523 0 1431300 -2163.9523 -2163.9523 -0.08510028 -0.060097486 -0.25787498 0.062671629 -2163.9523 0 1431400 -2163.9523 -2163.9523 -0.20607122 -0.2611862 -0.31137543 -0.045652043 -2163.9523 0 1431500 -2163.9523 -2163.9523 0.034166805 0.010450304 0.039278244 0.052771867 -2163.9523 0 1431600 -2163.9523 -2163.9523 -0.034649284 -0.059733051 0.0062736774 -0.050488478 -2163.9523 0 1431700 -2163.9523 -2163.9523 -0.00046918039 -0.0014621771 0.00068744154 -0.00063280561 -2163.9523 0 1431759 -2163.9523 -2163.9523 0.00021224574 0.0011851264 -0.0010678266 0.00051943745 -2163.9523 0 Loop time of 1.56785 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.78085321 -2163.95229259 -2163.95229259 Force two-norm initial, final = 24.839 6.38964e-06 Force max component initial, final = 24.3749 4.44919e-06 Final line search alpha, max atom move = 1 4.44919e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 65.06 Neigh | 0.36347 | 0.36347 | 0.36347 | 0.0 | 23.18 Comm | 0.066605 | 0.066605 | 0.066605 | 0.0 | 4.25 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1166 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 447 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431759 -2162.4399 -2162.4399 2055.5082 -276.58862 191.65091 6251.4622 -2162.4399 0 1431800 -2162.5854 -2162.5854 -96.309856 -79.893179 -195.51757 -13.518821 -2162.5854 0 1431900 -2162.5962 -2162.5962 -118.26754 8.0797597 -128.92556 -233.95681 -2162.5962 0 1432000 -2162.5964 -2162.5964 11.58244 28.782137 6.1040572 -0.13887299 -2162.5964 0 1432100 -2162.5964 -2162.5964 -2.0708524 -1.3948344 -3.0795919 -1.7381308 -2162.5964 0 1432200 -2162.5964 -2162.5964 2.1369713 2.1666264 1.3455892 2.8986983 -2162.5964 0 1432300 -2162.5964 -2162.5964 0.014621053 0.052623835 0.0038188593 -0.012579535 -2162.5964 0 1432400 -2162.5964 -2162.5964 -0.0070466335 -0.0029086449 -0.0020399829 -0.016191273 -2162.5964 0 1432500 -2162.5964 -2162.5964 -3.3648893e-05 6.952927e-05 0.00010016886 -0.00027064481 -2162.5964 0 1432507 -2162.5964 -2162.5964 0.00037966387 -1.9524657e-05 0.00069062559 0.00046789066 -2162.5964 0 Loop time of 1.1905 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.43988945 -2162.59639657 -2162.59639657 Force two-norm initial, final = 23.9205 3.17341e-06 Force max component initial, final = 23.4664 2.5936e-06 Final line search alpha, max atom move = 1 2.5936e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75511 | 0.75511 | 0.75511 | 0.0 | 63.43 Neigh | 0.29678 | 0.29678 | 0.29678 | 0.0 | 24.93 Comm | 0.05115 | 0.05115 | 0.05115 | 0.0 | 4.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.08661 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 361 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432507 -2163.0761 -2163.0761 -661.43655 -141.45775 183.20044 -2026.0523 -2163.0761 0 1432600 -2163.0955 -2163.0955 -1.684487 -14.132639 8.2959937 0.78318457 -2163.0955 0 1432700 -2163.0957 -2163.0957 -0.018734921 3.4407441 1.6468032 -5.143752 -2163.0957 0 1432800 -2163.0957 -2163.0957 0.51355879 1.8534699 -2.0308803 1.7180867 -2163.0957 0 1432900 -2163.0957 -2163.0957 -0.027873357 0.34774188 -0.67732915 0.2459672 -2163.0957 0 1433000 -2163.0957 -2163.0957 -0.17729972 -0.03597284 -0.10101585 -0.39491047 -2163.0957 0 1433100 -2163.0957 -2163.0957 -0.023780215 0.141166 -0.02908514 -0.18342151 -2163.0957 0 1433200 -2163.0957 -2163.0957 0.10268621 0.088970975 0.048126428 0.17096124 -2163.0957 0 1433233 -2163.0957 -2163.0957 -0.04131956 -0.25783859 -0.0935899 0.22746981 -2163.0957 0 Loop time of 1.19047 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.07609954 -2163.09566937 -2163.09566937 Force two-norm initial, final = 7.79079 0.00138347 Force max component initial, final = 7.60915 0.000968177 Final line search alpha, max atom move = 1 0.000968177 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73227 | 0.73227 | 0.73227 | 0.0 | 61.51 Neigh | 0.32171 | 0.32171 | 0.32171 | 0.0 | 27.02 Comm | 0.051706 | 0.051706 | 0.051706 | 0.0 | 4.34 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.08398 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 392 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433233 -2161.7617 -2161.7617 1840.894 -370.242 236.20748 5656.7166 -2161.7617 0 1433300 -2161.8851 -2161.8851 -40.469393 -277.80528 -29.467754 185.86486 -2161.8851 0 1433400 -2161.8883 -2161.8883 3.3158592 7.2223221 2.5388806 0.18637495 -2161.8883 0 1433500 -2161.8884 -2161.8884 -1.5048885 1.7198865 -1.5784239 -4.6561282 -2161.8884 0 1433600 -2161.8884 -2161.8884 7.5784327 -2.7383317 0.10515651 25.368473 -2161.8884 0 1433700 -2161.8884 -2161.8884 -3.5160806 -8.49543 -0.26421267 -1.7885991 -2161.8884 0 1433800 -2161.8884 -2161.8884 -0.39205513 -0.92024375 -0.062657905 -0.19326374 -2161.8884 0 1433900 -2161.8884 -2161.8884 1.5693314 2.3181248 1.605821 0.78404849 -2161.8884 0 1433949 -2161.8884 -2161.8884 -0.10680712 -0.039041444 -0.13835679 -0.14302314 -2161.8884 0 Loop time of 1.18475 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.76168009 -2161.88839238 -2161.88839238 Force two-norm initial, final = 21.671 0.00085922 Force max component initial, final = 21.2407 0.000537027 Final line search alpha, max atom move = 1 0.000537027 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72193 | 0.72193 | 0.72193 | 0.0 | 60.94 Neigh | 0.32737 | 0.32737 | 0.32737 | 0.0 | 27.63 Comm | 0.051656 | 0.051656 | 0.051656 | 0.0 | 4.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.08299 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 398 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433949 -2160.7433 -2160.7433 1607.5162 -361.82465 230.83114 4953.5421 -2160.7433 0 1434000 -2160.8359 -2160.8359 85.125883 45.086704 93.038156 117.25279 -2160.8359 0 1434100 -2160.8412 -2160.8412 -14.126805 83.87149 -125.27375 -0.97816033 -2160.8412 0 1434200 -2160.8415 -2160.8415 -5.3129645 -29.836228 8.3832443 5.51409 -2160.8415 0 1434300 -2160.8416 -2160.8416 5.0473028 14.667465 -10.9942 11.468643 -2160.8416 0 1434400 -2160.8416 -2160.8416 -2.4148994 -7.7908245 -2.2281124 2.7742385 -2160.8416 0 1434500 -2160.8416 -2160.8416 0.13505595 2.2915188 -2.358107 0.47175604 -2160.8416 0 1434561 -2160.8416 -2160.8416 0.013942886 0.091315758 0.026058079 -0.075545178 -2160.8416 0 Loop time of 1.09028 on 1 procs for 612 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 = -2160.74330479 -2160.84156975 -2160.84156975 Force two-norm initial, final = 18.9942 0.000654965 Force max component initial, final = 18.609 0.000343213 Final line search alpha, max atom move = 1 0.000343213 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6157 | 0.6157 | 0.6157 | 0.0 | 56.47 Neigh | 0.35321 | 0.35321 | 0.35321 | 0.0 | 32.40 Comm | 0.049507 | 0.049507 | 0.049507 | 0.0 | 4.54 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.07123 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 431 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434561 -2159.8964 -2159.8964 1318.1588 -374.59689 198.95061 4130.1228 -2159.8964 0 1434600 -2159.9602 -2159.9602 -33.455038 181.75223 120.37031 -402.48766 -2159.9602 0 1434700 -2159.9658 -2159.9658 22.152135 67.793061 -29.206657 27.870002 -2159.9658 0 1434800 -2159.966 -2159.966 0.11478507 4.3255752 0.60078637 -4.5820064 -2159.966 0 1434900 -2159.966 -2159.966 -1.0893768 -2.6575004 -2.4439294 1.8332994 -2159.966 0 1435000 -2159.966 -2159.966 1.8493012 3.7859214 -0.12453225 1.8865143 -2159.966 0 1435100 -2159.966 -2159.966 0.4462173 1.0034529 0.06430421 0.27089477 -2159.966 0 1435200 -2159.966 -2159.966 0.55710264 0.86329198 0.37517777 0.43283818 -2159.966 0 1435300 -2159.966 -2159.966 0.12208483 0.32607275 -0.028194327 0.068376057 -2159.966 0 1435376 -2159.966 -2159.966 -0.0015351356 0.017342207 0.021522405 -0.043470019 -2159.966 0 Loop time of 1.29971 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.89641802 -2159.96602259 -2159.96602259 Force two-norm initial, final = 15.8664 0.000194413 Force max component initial, final = 15.5222 0.000163372 Final line search alpha, max atom move = 1 0.000163372 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81683 | 0.81683 | 0.81683 | 0.0 | 62.85 Neigh | 0.33345 | 0.33345 | 0.33345 | 0.0 | 25.66 Comm | 0.055461 | 0.055461 | 0.055461 | 0.0 | 4.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.09309 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 408 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435376 -2159.2171 -2159.2171 1072.1451 -309.96408 174.97895 3351.4206 -2159.2171 0 1435400 -2159.2573 -2159.2573 -211.20002 -583.33738 74.534226 -124.79692 -2159.2573 0 1435500 -2159.2624 -2159.2624 25.483261 -36.465828 40.153201 72.76241 -2159.2624 0 1435600 -2159.263 -2159.263 -3.7689054 7.0200329 -16.312635 -2.0141143 -2159.263 0 1435700 -2159.263 -2159.263 -3.2027092 -0.37952655 -10.983241 1.7546403 -2159.263 0 1435800 -2159.263 -2159.263 2.6588241 4.4247223 5.5072529 -1.9555029 -2159.263 0 1435900 -2159.263 -2159.263 -0.42749391 -0.41364948 -0.10780867 -0.76102359 -2159.263 0 1436000 -2159.263 -2159.263 -0.28882101 1.1178527 -1.1479673 -0.83634847 -2159.263 0 1436100 -2159.263 -2159.263 0.0064662543 0.040769445 -0.028370747 0.0070000654 -2159.263 0 1436200 -2159.263 -2159.263 0.0021848103 0.031622358 -0.036288315 0.011220388 -2159.263 0 1436300 -2159.263 -2159.263 0.018031568 0.11140085 -0.048865367 -0.0084407803 -2159.263 0 1436325 -2159.263 -2159.263 -0.03323747 0.039686628 -0.081052046 -0.058346993 -2159.263 0 Loop time of 1.47275 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.21706134 -2159.26298499 -2159.26298499 Force two-norm initial, final = 12.8778 0.000449722 Force max component initial, final = 12.6001 0.000304808 Final line search alpha, max atom move = 1 0.000304808 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95392 | 0.95392 | 0.95392 | 0.0 | 64.77 Neigh | 0.3471 | 0.3471 | 0.3471 | 0.0 | 23.57 Comm | 0.062145 | 0.062145 | 0.062145 | 0.0 | 4.22 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1085 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 425 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436325 -2158.7027 -2158.7027 797.29418 -254.7347 114.83277 2531.7845 -2158.7027 0 1436400 -2158.7286 -2158.7286 15.453222 -13.011308 -9.3461632 68.717139 -2158.7286 0 1436500 -2158.7294 -2158.7294 -0.058764409 -3.8949556 1.5180888 2.2005736 -2158.7294 0 1436600 -2158.7294 -2158.7294 0.11832198 -3.1681309 1.0320057 2.4910912 -2158.7294 0 1436700 -2158.7294 -2158.7294 3.6741532 5.1128748 -8.0076876 13.917272 -2158.7294 0 1436800 -2158.7294 -2158.7294 -0.2662335 0.097995746 -0.70998675 -0.18670949 -2158.7294 0 1436900 -2158.7294 -2158.7294 -0.099411527 0.18740429 -0.53051299 0.044874114 -2158.7294 0 1436918 -2158.7294 -2158.7294 -0.12732521 -0.29080931 -0.1368578 0.045691483 -2158.7294 0 Loop time of 0.957683 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.70272343 -2158.72937628 -2158.72937628 Force two-norm initial, final = 9.73421 0.00129345 Force max component initial, final = 9.52146 0.00109394 Final line search alpha, max atom move = 1 0.00109394 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59652 | 0.59652 | 0.59652 | 0.0 | 62.29 Neigh | 0.25043 | 0.25043 | 0.25043 | 0.0 | 26.15 Comm | 0.041662 | 0.041662 | 0.041662 | 0.0 | 4.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.06843 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 304 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436918 -2158.3488 -2158.3488 539.56175 -197.34348 73.955396 1742.0733 -2158.3488 0 1437000 -2158.3613 -2158.3613 -85.990322 -90.324209 -126.06646 -41.580299 -2158.3613 0 1437100 -2158.3616 -2158.3616 -5.2879209 -14.65993 0.04705856 -1.2508912 -2158.3616 0 1437200 -2158.3616 -2158.3616 1.2642836 -0.42875756 2.7138429 1.5077653 -2158.3616 0 1437300 -2158.3616 -2158.3616 -0.33221059 0.78090222 -0.56326442 -1.2142696 -2158.3616 0 1437400 -2158.3616 -2158.3616 0.33889629 0.27080898 0.49796763 0.24791227 -2158.3616 0 1437500 -2158.3616 -2158.3616 0.017526736 0.14182295 0.070590329 -0.15983307 -2158.3616 0 1437600 -2158.3616 -2158.3616 0.12895686 0.095890587 0.1622688 0.12871119 -2158.3616 0 1437700 -2158.3616 -2158.3616 -0.0096057283 -0.0020424316 0.0026730709 -0.029447824 -2158.3616 0 1437800 -2158.3616 -2158.3616 0.0050881994 0.0027624126 0.0042861206 0.0082160649 -2158.3616 0 1437900 -2158.3616 -2158.3616 -0.0019681434 -0.0020908097 -0.0023667476 -0.001446873 -2158.3616 0 1438000 -2158.3616 -2158.3616 -3.9642138e-05 -0.00070154367 -0.00073510973 0.001317727 -2158.3616 0 1438100 -2158.3616 -2158.3616 4.0927616e-07 4.302939e-06 9.7868244e-07 -4.053793e-06 -2158.3616 0 1438200 -2158.3616 -2158.3616 -4.399094e-09 -5.3995967e-07 3.6734243e-07 1.5941996e-07 -2158.3616 0 1438216 -2158.3616 -2158.3616 -3.4098427e-07 -7.2533637e-07 -2.497783e-07 -4.7838142e-08 -2158.3616 0 Loop time of 1.73359 on 1 procs for 1298 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.34882197 -2158.36159364 -2158.36159364 Force two-norm initial, final = 6.70575 2.8975e-09 Force max component initial, final = 6.55305 2.72893e-09 Final line search alpha, max atom move = 1 2.72893e-09 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 75.46 Neigh | 0.20916 | 0.20916 | 0.20916 | 0.0 | 12.07 Comm | 0.066994 | 0.066994 | 0.066994 | 0.0 | 3.86 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.07 Other | | 0.1479 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 254 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438216 -2158.1514 -2158.1514 328.29471 -67.299111 54.330527 997.85271 -2158.1514 0 1438300 -2158.1554 -2158.1554 -53.150385 -64.246896 -33.389344 -61.814914 -2158.1554 0 1438400 -2158.1555 -2158.1555 0.82371676 0.72929491 0.94525756 0.7965978 -2158.1555 0 1438500 -2158.1555 -2158.1555 -1.1732816 -1.1368334 0.82365911 -3.2066705 -2158.1555 0 1438600 -2158.1555 -2158.1555 0.18533407 -0.11611968 0.39899699 0.27312491 -2158.1555 0 1438700 -2158.1555 -2158.1555 -0.22351902 -0.14719412 -0.13534588 -0.38801706 -2158.1555 0 1438800 -2158.1555 -2158.1555 0.037306979 -0.22512813 0.061287417 0.27576165 -2158.1555 0 1438900 -2158.1555 -2158.1555 -0.02958993 -0.077713612 0.133016 -0.14407218 -2158.1555 0 1439000 -2158.1555 -2158.1555 -0.086010254 -0.11407898 -0.026882596 -0.11706918 -2158.1555 0 1439100 -2158.1555 -2158.1555 -0.020843293 -0.018735797 -0.031221662 -0.012572422 -2158.1555 0 Loop time of 1.24973 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.15141205 -2158.15553517 -2158.15553517 Force two-norm initial, final = 3.8254 0.000174836 Force max component initial, final = 3.75416 0.000117474 Final line search alpha, max atom move = 1 0.000117474 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89235 | 0.89235 | 0.89235 | 0.0 | 71.40 Neigh | 0.2048 | 0.2048 | 0.2048 | 0.0 | 16.39 Comm | 0.050419 | 0.050419 | 0.050419 | 0.0 | 4.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1012 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439100 -2158.1091 -2158.1091 59.036079 -27.365263 6.2953864 198.17811 -2158.1091 0 1439200 -2158.1093 -2158.1093 -1.0792819 -5.5191187 -6.2084129 8.4896859 -2158.1093 0 1439300 -2158.1093 -2158.1093 -0.62179323 -1.6311015 0.85200419 -1.0862824 -2158.1093 0 1439400 -2158.1093 -2158.1093 0.057664686 0.041788259 0.37244281 -0.24123701 -2158.1093 0 1439500 -2158.1093 -2158.1093 0.031293276 -0.01518443 0.069875863 0.039188396 -2158.1093 0 1439600 -2158.1093 -2158.1093 -0.05042116 -0.0014394232 -0.082817662 -0.067006396 -2158.1093 0 1439696 -2158.1093 -2158.1093 -0.039999658 -0.0086928238 -0.032646246 -0.078659904 -2158.1093 0 Loop time of 0.837928 on 1 procs for 596 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.10907757 -2158.10927295 -2158.10927295 Force two-norm initial, final = 0.767241 0.000431648 Force max component initial, final = 0.745665 0.000295966 Final line search alpha, max atom move = 1 0.000295966 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60119 | 0.60119 | 0.60119 | 0.0 | 71.75 Neigh | 0.13444 | 0.13444 | 0.13444 | 0.0 | 16.04 Comm | 0.033453 | 0.033453 | 0.033453 | 0.0 | 3.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.06822 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439696 -2158.2212 -2158.2212 -147.60346 72.233082 -13.457608 -501.58586 -2158.2212 0 1439700 -2158.2215 -2158.2215 138.82517 287.28168 506.74539 -377.55157 -2158.2215 0 1439800 -2158.2223 -2158.2223 -12.374914 5.935623 -17.158184 -25.90218 -2158.2223 0 1439900 -2158.2223 -2158.2223 -1.633883 -2.8248376 -6.6956787 4.6188674 -2158.2223 0 1440000 -2158.2223 -2158.2223 -3.1535097 -3.6026766 -0.71613477 -5.1417176 -2158.2223 0 1440100 -2158.2223 -2158.2223 0.027969458 -0.059146664 0.0031243702 0.13993067 -2158.2223 0 1440200 -2158.2223 -2158.2223 -0.017545831 0.15504541 -0.13178571 -0.075897186 -2158.2223 0 1440300 -2158.2223 -2158.2223 0.00053185764 -0.047836247 0.047284868 0.0021469515 -2158.2223 0 1440306 -2158.2223 -2158.2223 -0.00040460796 0.010180568 -0.024903688 0.013509296 -2158.2223 0 Loop time of 0.922524 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.22116398 -2158.22230077 -2158.22230077 Force two-norm initial, final = 1.93811 0.000166333 Force max component initial, final = 1.8873 9.37004e-05 Final line search alpha, max atom move = 1 9.37004e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61589 | 0.61589 | 0.61589 | 0.0 | 66.76 Neigh | 0.19775 | 0.19775 | 0.19775 | 0.0 | 21.44 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 4.16 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.06986 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 238 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440306 -2158.4886 -2158.4886 -381.43991 135.83847 -55.365079 -1224.7931 -2158.4886 0 1440400 -2158.4953 -2158.4953 9.5936724 -0.63234806 27.453071 1.9602944 -2158.4953 0 1440500 -2158.4953 -2158.4953 3.3799882 1.0346396 10.336912 -1.2315873 -2158.4953 0 1440600 -2158.4953 -2158.4953 2.2607589 0.47280886 -1.0421027 7.3515706 -2158.4953 0 1440700 -2158.4953 -2158.4953 -0.10455629 -0.00096244077 -0.13836972 -0.1743367 -2158.4953 0 1440800 -2158.4953 -2158.4953 -0.57240752 -0.42054162 -0.54322568 -0.75345527 -2158.4953 0 1440900 -2158.4953 -2158.4953 -0.39787715 -0.23610472 -0.45513422 -0.5023925 -2158.4953 0 1441000 -2158.4953 -2158.4953 0.064373161 0.23754478 0.071244367 -0.11566966 -2158.4953 0 1441100 -2158.4953 -2158.4953 -0.048175115 -0.023406837 -0.092238398 -0.02888011 -2158.4953 0 1441200 -2158.4953 -2158.4953 -0.0088465871 -0.0089454745 -0.014432709 -0.0031615778 -2158.4953 0 1441300 -2158.4953 -2158.4953 -0.040648626 -0.069850856 -0.030576735 -0.021518288 -2158.4953 0 1441400 -2158.4953 -2158.4953 0.0050915889 0.0090808761 0.0035120994 0.0026817912 -2158.4953 0 1441466 -2158.4953 -2158.4953 0.00049071168 0.0026536816 0.0011182386 -0.0022997852 -2158.4953 0 Loop time of 1.60874 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.48855339 -2158.49531668 -2158.49531668 Force two-norm initial, final = 4.71406 1.49838e-05 Force max component initial, final = 4.60828 9.98316e-06 Final line search alpha, max atom move = 1 9.98316e-06 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 73.38 Neigh | 0.23155 | 0.23155 | 0.23155 | 0.0 | 14.39 Comm | 0.062718 | 0.062718 | 0.062718 | 0.0 | 3.90 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.07 Other | | 0.1327 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 278 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441466 -2158.914 -2158.914 -601.90576 194.3833 -81.244367 -1918.8562 -2158.914 0 1441500 -2158.9295 -2158.9295 -184.49317 -187.56468 -57.564641 -308.35018 -2158.9295 0 1441600 -2158.9309 -2158.9309 18.625499 11.872306 -26.932173 70.936364 -2158.9309 0 1441700 -2158.9309 -2158.9309 -1.8411751 -0.32165187 -5.3660382 0.16416467 -2158.9309 0 1441800 -2158.9309 -2158.9309 -0.16735312 -0.019733174 -0.12293972 -0.35938647 -2158.9309 0 1441900 -2158.9309 -2158.9309 -0.0013904994 0.029436738 0.023658259 -0.057266495 -2158.9309 0 1442000 -2158.9309 -2158.9309 0.0025213133 0.019812624 -0.024314214 0.01206553 -2158.9309 0 1442100 -2158.9309 -2158.9309 -0.0015669026 -0.0022533091 -0.0015150712 -0.00093232757 -2158.9309 0 1442200 -2158.9309 -2158.9309 -2.7070187e-05 -0.00031239199 -0.00025752796 0.00048870939 -2158.9309 0 1442242 -2158.9309 -2158.9309 -2.4621681e-05 -4.1919383e-05 -4.912501e-05 1.717935e-05 -2158.9309 0 Loop time of 1.15089 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 = -2158.91398002 -2158.93092596 -2158.93092596 Force two-norm initial, final = 7.37723 2.518e-07 Force max component initial, final = 7.21883 1.84779e-07 Final line search alpha, max atom move = 1 1.84779e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78785 | 0.78785 | 0.78785 | 0.0 | 68.46 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 19.73 Comm | 0.046591 | 0.046591 | 0.046591 | 0.0 | 4.05 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.0886 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 274 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442242 -2159.5015 -2159.5015 -828.14286 229.74585 -118.82518 -2595.3492 -2159.5015 0 1442300 -2159.5319 -2159.5319 -70.311295 -136.20008 -4.5639314 -70.169875 -2159.5319 0 1442400 -2159.5332 -2159.5332 -6.1814235 -14.763624 8.3580443 -12.13869 -2159.5332 0 1442500 -2159.5332 -2159.5332 -1.2408291 -0.3165442 -4.1039801 0.69803697 -2159.5332 0 1442600 -2159.5332 -2159.5332 -0.044480356 -0.37405582 0.031991871 0.20862288 -2159.5332 0 1442700 -2159.5332 -2159.5332 -0.14961423 -0.61697135 0.44077048 -0.27264183 -2159.5332 0 1442800 -2159.5332 -2159.5332 0.021587342 0.018000771 -0.01956919 0.066330445 -2159.5332 0 1442900 -2159.5332 -2159.5332 0.03165151 0.016857609 0.028803098 0.049293825 -2159.5332 0 1443000 -2159.5332 -2159.5332 2.1693776e-06 -8.1230347e-05 9.0412898e-05 -2.6744184e-06 -2159.5332 0 1443054 -2159.5332 -2159.5332 -1.0495404e-07 4.2094345e-07 -1.2270468e-07 -6.1310089e-07 -2159.5332 0 Loop time of 1.2384 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.50153063 -2159.53318927 -2159.53318927 Force two-norm initial, final = 9.96759 5.87959e-09 Force max component initial, final = 9.76198 2.30608e-09 Final line search alpha, max atom move = 1 2.30608e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81963 | 0.81963 | 0.81963 | 0.0 | 66.18 Neigh | 0.27382 | 0.27382 | 0.27382 | 0.0 | 22.11 Comm | 0.051626 | 0.051626 | 0.051626 | 0.0 | 4.17 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.06 Other | | 0.09246 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443054 -2160.2554 -2160.2554 -1035.7571 282.9442 -146.35219 -3243.8633 -2160.2554 0 1443100 -2160.303 -2160.303 -350.94802 -196.36934 -196.84524 -659.62949 -2160.303 0 1443200 -2160.3058 -2160.3058 -16.539402 64.521074 -29.998546 -84.140734 -2160.3058 0 1443300 -2160.3059 -2160.3059 -0.53305029 2.6973056 -1.0956316 -3.2008249 -2160.3059 0 1443400 -2160.306 -2160.306 -1.1509078 -1.754321 -1.7736946 0.075292204 -2160.306 0 1443500 -2160.306 -2160.306 -0.29050746 -0.50325588 -0.49461099 0.12634449 -2160.306 0 1443600 -2160.306 -2160.306 0.024971123 -0.027398972 0.018379958 0.083932382 -2160.306 0 1443700 -2160.306 -2160.306 0.0077709243 0.0096713295 0.0072987239 0.0063427195 -2160.306 0 1443800 -2160.306 -2160.306 0.0010286815 0.00079701332 0.00083300982 0.0014560214 -2160.306 0 1443900 -2160.306 -2160.306 0.00094291792 0.0053030875 -0.0021011172 -0.00037321654 -2160.306 0 1444000 -2160.306 -2160.306 0.00067901889 0.0011186574 -0.0011011437 0.0020195431 -2160.306 0 1444036 -2160.306 -2160.306 4.7615485e-05 -0.00018961542 0.00056724921 -0.00023478734 -2160.306 0 Loop time of 1.42147 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.25541648 -2160.30595821 -2160.30595821 Force two-norm initial, final = 12.4559 2.68533e-06 Force max component initial, final = 12.1981 2.13244e-06 Final line search alpha, max atom move = 1 2.13244e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99521 | 0.99521 | 0.99521 | 0.0 | 70.01 Neigh | 0.25459 | 0.25459 | 0.25459 | 0.0 | 17.91 Comm | 0.057335 | 0.057335 | 0.057335 | 0.0 | 4.03 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.1133 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 306 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444036 -2161.1783 -2161.1783 -1268.0762 285.35407 -207.3768 -3882.2059 -2161.1783 0 1444100 -2161.2496 -2161.2496 -309.29917 -509.56768 -787.90136 369.57153 -2161.2496 0 1444200 -2161.2516 -2161.2516 -105.85581 -63.130106 -132.33453 -122.1028 -2161.2516 0 1444300 -2161.2516 -2161.2516 -8.7412017 22.144584 -12.145937 -36.222252 -2161.2516 0 1444400 -2161.2517 -2161.2517 1.2288665 2.6421968 0.51280559 0.5315972 -2161.2517 0 1444500 -2161.2517 -2161.2517 0.25511202 0.16219786 0.0631278 0.5400104 -2161.2517 0 1444600 -2161.2517 -2161.2517 0.075911448 0.051248616 0.11039585 0.066089876 -2161.2517 0 1444700 -2161.2517 -2161.2517 0.045351479 0.071239724 0.081858299 -0.017043584 -2161.2517 0 1444800 -2161.2517 -2161.2517 0.0015392334 0.0015896307 0.0018646955 0.001163374 -2161.2517 0 1444900 -2161.2517 -2161.2517 2.9525879e-06 1.6461276e-05 2.77622e-06 -1.0379733e-05 -2161.2517 0 1445000 -2161.2517 -2161.2517 -5.9815064e-07 -1.0053804e-06 4.9819758e-08 -8.3889123e-07 -2161.2517 0 1445037 -2161.2517 -2161.2517 1.1857339e-07 -1.3399512e-07 6.8452401e-07 -1.9480873e-07 -2161.2517 0 Loop time of 1.49823 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.17826376 -2161.25166646 -2161.25166646 Force two-norm initial, final = 14.8933 2.7677e-09 Force max component initial, final = 14.5938 2.57233e-09 Final line search alpha, max atom move = 1 2.57233e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 67.64 Neigh | 0.30715 | 0.30715 | 0.30715 | 0.0 | 20.50 Comm | 0.061704 | 0.061704 | 0.061704 | 0.0 | 4.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1149 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 368 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445037 -2162.2676 -2162.2676 -1456.8974 301.65299 -217.31677 -4455.0284 -2162.2676 0 1445100 -2162.3622 -2162.3622 49.287338 204.98853 -226.59829 169.47178 -2162.3622 0 1445200 -2162.3655 -2162.3655 -70.121139 -128.46544 -63.472467 -18.425509 -2162.3655 0 1445300 -2162.3656 -2162.3656 -48.373597 -42.489563 -47.37235 -55.258878 -2162.3656 0 1445400 -2162.3656 -2162.3656 3.742267 8.7391008 -0.1789063 2.6666066 -2162.3656 0 1445500 -2162.3656 -2162.3656 -0.031642524 1.5043682 1.4029055 -3.0022012 -2162.3656 0 1445600 -2162.3656 -2162.3656 0.0011971438 0.055162158 -0.10693989 0.055369161 -2162.3656 0 1445619 -2162.3656 -2162.3656 0.0024498869 0.013822173 -0.052449829 0.045977316 -2162.3656 0 Loop time of 1.02668 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 = -2162.26761826 -2162.36560874 -2162.36560874 Force two-norm initial, final = 17.0762 0.00027799 Force max component initial, final = 16.7405 0.000197012 Final line search alpha, max atom move = 1 0.000197012 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59042 | 0.59042 | 0.59042 | 0.0 | 57.51 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 31.34 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 4.46 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.06809 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 384 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445619 -2163.5073 -2163.5073 -1595.9284 286.28927 -209.02183 -4865.0526 -2163.5073 0 1445700 -2163.6247 -2163.6247 -311.20184 -250.51914 -169.23678 -513.84959 -2163.6247 0 1445800 -2163.6276 -2163.6276 -11.028724 28.999951 -15.865852 -46.22027 -2163.6276 0 1445900 -2163.6276 -2163.6276 -6.065125 -11.436656 -11.447572 4.6888531 -2163.6276 0 1446000 -2163.6276 -2163.6276 5.4271581 4.8217645 11.093461 0.36624875 -2163.6276 0 1446100 -2163.6276 -2163.6276 0.17171724 0.8701166 -0.26731947 -0.087645392 -2163.6276 0 1446200 -2163.6276 -2163.6276 1.2277233 -0.36775883 2.0003165 2.0506121 -2163.6276 0 1446300 -2163.6276 -2163.6276 0.21032007 0.4987884 -1.0589813 1.1911531 -2163.6276 0 1446400 -2163.6276 -2163.6276 -0.0074287873 0.0032698904 -0.0071335342 -0.018422718 -2163.6276 0 1446500 -2163.6276 -2163.6276 0.0055420203 0.0052811466 0.0075096767 0.0038352377 -2163.6276 0 1446572 -2163.6276 -2163.6276 -0.068615398 -0.035129539 -0.088419604 -0.082297051 -2163.6276 0 Loop time of 1.50473 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.5072525 -2163.62763767 -2163.62763767 Force two-norm initial, final = 18.6351 0.000486168 Force max component initial, final = 18.2731 0.000331963 Final line search alpha, max atom move = 1 0.000331963 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96581 | 0.96581 | 0.96581 | 0.0 | 64.18 Neigh | 0.36264 | 0.36264 | 0.36264 | 0.0 | 24.10 Comm | 0.063848 | 0.063848 | 0.063848 | 0.0 | 4.24 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1114 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 434 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446572 -2164.8561 -2164.8561 -1676.7871 234.37871 -196.44123 -5068.2988 -2164.8561 0 1446600 -2164.9793 -2164.9793 -63.083226 -174.99191 -89.698777 75.44101 -2164.9793 0 1446700 -2164.9901 -2164.9901 136.89916 53.606152 219.49356 137.59777 -2164.9901 0 1446800 -2164.991 -2164.991 -2.7386156 -13.954289 1.6769774 4.0614649 -2164.991 0 1446900 -2164.991 -2164.991 0.69961531 1.4094825 0.17531916 0.51404428 -2164.991 0 1447000 -2164.991 -2164.991 -0.094795587 0.10939255 -0.54834188 0.15456257 -2164.991 0 1447100 -2164.991 -2164.991 0.69573071 0.23071534 1.0527176 0.8037592 -2164.991 0 1447200 -2164.991 -2164.991 -0.78919073 -0.50263767 -0.84608892 -1.0188456 -2164.991 0 1447300 -2164.991 -2164.991 0.20177001 0.45036894 0.59612513 -0.44118403 -2164.991 0 1447400 -2164.991 -2164.991 0.068597518 0.27586366 0.0046102279 -0.074681329 -2164.991 0 1447500 -2164.991 -2164.991 0.26841246 -0.18062963 0.40871443 0.57715259 -2164.991 0 1447600 -2164.991 -2164.991 0.047436891 0.10572961 0.0093033105 0.027277747 -2164.991 0 1447700 -2164.991 -2164.991 -0.089241364 -0.073588905 -0.087667865 -0.10646732 -2164.991 0 1447725 -2164.991 -2164.991 0.056826752 0.077820631 0.03617364 0.056485986 -2164.991 0 Loop time of 1.73785 on 1 procs for 1153 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.85606363 -2164.99100475 -2164.99100475 Force two-norm initial, final = 19.4021 0.000420576 Force max component initial, final = 19.0274 0.000291976 Final line search alpha, max atom move = 1 0.000291976 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 67.39 Neigh | 0.36087 | 0.36087 | 0.36087 | 0.0 | 20.77 Comm | 0.071846 | 0.071846 | 0.071846 | 0.0 | 4.13 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.1327 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 433 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447725 -2166.2325 -2166.2325 -1693.5569 112.40435 -167.71505 -5025.3601 -2166.2325 0 1447800 -2166.364 -2166.364 -0.82583068 14.187937 -10.023523 -6.6419062 -2166.364 0 1447900 -2166.3665 -2166.3665 -4.4565711 -3.3852766 -6.3922764 -3.5921603 -2166.3665 0 1448000 -2166.3665 -2166.3665 0.26738113 5.8080926 -4.2130484 -0.79290082 -2166.3665 0 1448100 -2166.3665 -2166.3665 3.0965898 7.765119 -5.7310092 7.2556596 -2166.3665 0 1448200 -2166.3665 -2166.3665 -2.7395538 -9.867504 0.42536027 1.2234824 -2166.3665 0 1448285 -2166.3665 -2166.3665 -0.10812788 -0.14433969 -0.084534632 -0.095509309 -2166.3665 0 Loop time of 0.985401 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 = -2166.23250268 -2166.36653473 -2166.36653473 Force two-norm initial, final = 19.216 0.000945604 Force max component initial, final = 18.8569 0.000541284 Final line search alpha, max atom move = 1 0.000541284 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5708 | 0.5708 | 0.5708 | 0.0 | 57.93 Neigh | 0.30458 | 0.30458 | 0.30458 | 0.0 | 30.91 Comm | 0.043893 | 0.043893 | 0.043893 | 0.0 | 4.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.06551 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 366 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448285 -2167.5036 -2167.5036 -1507.8118 -15.300031 -52.900403 -4455.235 -2167.5036 0 1448300 -2167.5922 -2167.5922 931.63314 502.77772 534.06021 1758.0615 -2167.5922 0 1448400 -2167.6096 -2167.6096 166.89058 123.77444 235.10757 141.78973 -2167.6096 0 1448500 -2167.6111 -2167.6111 -6.0614731 -2.1021126 -11.773883 -4.3084238 -2167.6111 0 1448600 -2167.6111 -2167.6111 1.319888 1.2996252 1.6031424 1.0568966 -2167.6111 0 1448700 -2167.6111 -2167.6111 -0.62598292 -1.3383352 3.5503516 -4.0899651 -2167.6111 0 1448800 -2167.6111 -2167.6111 0.44478387 1.6390773 0.028299801 -0.3330255 -2167.6111 0 1448900 -2167.6111 -2167.6111 0.35038681 0.42791956 0.54527987 0.077960998 -2167.6111 0 1449000 -2167.6111 -2167.6111 -0.53708675 -0.52356511 -0.86912895 -0.21856618 -2167.6111 0 1449072 -2167.6111 -2167.6111 -0.07567711 -0.37063907 0.19337897 -0.049771233 -2167.6111 0 Loop time of 1.34264 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.50361069 -2167.61110395 -2167.61110395 Force two-norm initial, final = 17.0288 0.00161308 Force max component initial, final = 16.7096 0.00138936 Final line search alpha, max atom move = 1 0.00138936 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83814 | 0.83814 | 0.83814 | 0.0 | 62.42 Neigh | 0.35766 | 0.35766 | 0.35766 | 0.0 | 26.64 Comm | 0.055838 | 0.055838 | 0.055838 | 0.0 | 4.16 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.09011 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 432 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449072 -2168.4788 -2168.4788 -1132.6893 -169.45463 84.519563 -3313.133 -2168.4788 0 1449100 -2168.531 -2168.531 105.10937 -363.96318 337.34549 341.94581 -2168.531 0 1449200 -2168.5374 -2168.5374 -2.6069857 -12.573349 10.803332 -6.05094 -2168.5374 0 1449300 -2168.5376 -2168.5376 -0.83099778 8.6637102 -7.2542692 -3.9024343 -2168.5376 0 1449400 -2168.5376 -2168.5376 -2.3040464 -8.266001 -0.37253149 1.7263933 -2168.5376 0 1449500 -2168.5376 -2168.5376 0.78635188 0.93481068 0.79494724 0.62929773 -2168.5376 0 1449600 -2168.5376 -2168.5376 -0.40948469 -0.5896357 -0.26775935 -0.37105903 -2168.5376 0 1449700 -2168.5376 -2168.5376 0.12119889 -0.19572812 0.24919034 0.31013446 -2168.5376 0 1449800 -2168.5376 -2168.5376 -0.015801202 -0.020925919 -0.01508363 -0.011394056 -2168.5376 0 1449900 -2168.5376 -2168.5376 0.0030810772 0.012432553 0.0007863879 -0.0039757099 -2168.5376 0 1449923 -2168.5376 -2168.5376 -0.051599402 -0.081336722 -0.050653387 -0.022808098 -2168.5376 0 Loop time of 1.30562 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.47884638 -2168.53756701 -2168.53756701 Force two-norm initial, final = 12.6838 0.000373882 Force max component initial, final = 12.4209 0.000304819 Final line search alpha, max atom move = 1 0.000304819 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85789 | 0.85789 | 0.85789 | 0.0 | 65.71 Neigh | 0.29599 | 0.29599 | 0.29599 | 0.0 | 22.67 Comm | 0.054035 | 0.054035 | 0.054035 | 0.0 | 4.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.09675 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 358 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449923 -2168.9553 -2168.9553 -560.15059 -369.77726 261.38317 -1572.0577 -2168.9553 0 1450000 -2168.9677 -2168.9677 -43.363936 -111.04159 -13.353552 -5.6966615 -2168.9677 0 1450100 -2168.968 -2168.968 -2.745538 -1.5803735 -2.983739 -3.6725014 -2168.968 0 1450200 -2168.968 -2168.968 -2.8306412 -1.7985938 1.7329387 -8.4262685 -2168.968 0 1450300 -2168.968 -2168.968 0.0058735215 -0.0746214 -0.12409749 0.21633945 -2168.968 0 1450400 -2168.968 -2168.968 0.0090114339 0.35920715 0.86468831 -1.1968612 -2168.968 0 1450500 -2168.968 -2168.968 -0.069296111 -0.075150406 -0.098700482 -0.034037444 -2168.968 0 1450595 -2168.968 -2168.968 0.18341673 0.14785467 0.087437472 0.31495804 -2168.968 0 Loop time of 1.02924 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.95525998 -2168.96801569 -2168.96801569 Force two-norm initial, final = 6.24318 0.00138282 Force max component initial, final = 5.89192 0.00118047 Final line search alpha, max atom move = 1 0.00118047 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67779 | 0.67779 | 0.67779 | 0.0 | 65.85 Neigh | 0.23166 | 0.23166 | 0.23166 | 0.0 | 22.51 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 4.15 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.0764 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 278 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450595 -2168.8311 -2168.8311 152.14094 -550.03545 487.41879 519.03949 -2168.8311 0 1450600 -2168.832 -2168.832 -175.25142 -653.3245 566.57534 -439.0051 -2168.832 0 1450700 -2168.8327 -2168.8327 3.393829 -2.388026 2.1084386 10.461074 -2168.8327 0 1450800 -2168.8327 -2168.8327 -1.4882651 -4.5789142 1.131237 -1.017118 -2168.8327 0 1450900 -2168.8327 -2168.8327 0.2441454 0.19001446 0.27605489 0.26636685 -2168.8327 0 1451000 -2168.8327 -2168.8327 -0.10940136 -0.46097889 0.28232841 -0.14955359 -2168.8327 0 1451070 -2168.8327 -2168.8327 0.01917111 -0.079754525 0.15594269 -0.018674829 -2168.8327 0 Loop time of 0.807435 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.83112919 -2168.83272066 -2168.83272066 Force two-norm initial, final = 3.39564 0.000689142 Force max component initial, final = 2.06119 0.00058435 Final line search alpha, max atom move = 1 0.00058435 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47996 | 0.47996 | 0.47996 | 0.0 | 59.44 Neigh | 0.23642 | 0.23642 | 0.23642 | 0.0 | 29.28 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 4.40 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Other | | 0.05505 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 284 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451070 -2168.1812 -2168.1812 831.85054 -650.54428 654.1666 2491.9293 -2168.1812 0 1451100 -2168.2077 -2168.2077 360.69427 1049.7101 -100.30929 132.68199 -2168.2077 0 1451200 -2168.2105 -2168.2105 0.31345983 10.144848 8.4689177 -17.673387 -2168.2105 0 1451300 -2168.2106 -2168.2106 1.4886331 0.23583412 1.8946009 2.3354643 -2168.2106 0 1451400 -2168.2106 -2168.2106 0.48216352 3.8070744 -10.797933 8.4373492 -2168.2106 0 1451500 -2168.2106 -2168.2106 0.73218239 0.60676466 0.63528297 0.95449953 -2168.2106 0 1451600 -2168.2106 -2168.2106 -0.056664632 0.20390678 0.014308069 -0.38820875 -2168.2106 0 1451700 -2168.2106 -2168.2106 -0.33866313 -0.34791322 -0.44896759 -0.21910858 -2168.2106 0 1451781 -2168.2106 -2168.2106 -0.06065789 0.0060586826 -0.073644763 -0.11438759 -2168.2106 0 Loop time of 1.12106 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.18115924 -2168.21057966 -2168.21057966 Force two-norm initial, final = 10.1316 0.000884363 Force max component initial, final = 9.33856 0.000428645 Final line search alpha, max atom move = 1 0.000428645 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74119 | 0.74119 | 0.74119 | 0.0 | 66.11 Neigh | 0.25112 | 0.25112 | 0.25112 | 0.0 | 22.40 Comm | 0.046078 | 0.046078 | 0.046078 | 0.0 | 4.11 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.08189 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 302 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451781 -2167.2087 -2167.2087 1322.6123 -681.67165 748.99667 3900.5119 -2167.2087 0 1451800 -2167.266 -2167.266 -149.75001 -375.80665 69.647922 -143.09131 -2167.266 0 1451900 -2167.2758 -2167.2758 -72.179088 -70.277633 -63.507039 -82.752593 -2167.2758 0 1452000 -2167.276 -2167.276 -8.9329419 2.0944308 -9.863368 -19.029888 -2167.276 0 1452100 -2167.276 -2167.276 -2.2305139 4.9213076 -9.3636812 -2.2491681 -2167.276 0 1452200 -2167.276 -2167.276 1.2516399 -2.2614466 2.390042 3.6263241 -2167.276 0 1452300 -2167.276 -2167.276 0.074671328 0.034850761 -0.016623851 0.20578707 -2167.276 0 1452400 -2167.276 -2167.276 -0.050017124 -0.15315714 -0.042453729 0.045559493 -2167.276 0 1452500 -2167.276 -2167.276 0.015984565 0.030459166 0.013537825 0.003956704 -2167.276 0 1452600 -2167.276 -2167.276 0.00010910032 -4.9797083e-05 0.00028281423 9.4283801e-05 -2167.276 0 1452700 -2167.276 -2167.276 -1.9466036e-06 -2.3223198e-06 -1.2746512e-06 -2.2428399e-06 -2167.276 0 1452760 -2167.276 -2167.276 5.8961977e-09 2.2341647e-09 3.6776943e-08 -2.1322514e-08 -2167.276 0 Loop time of 1.50429 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.20869052 -2167.27603849 -2167.27603849 Force two-norm initial, final = 15.3756 4.2811e-10 Force max component initial, final = 14.62 1.37877e-10 Final line search alpha, max atom move = 1 1.37877e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98984 | 0.98984 | 0.98984 | 0.0 | 65.80 Neigh | 0.33746 | 0.33746 | 0.33746 | 0.0 | 22.43 Comm | 0.062766 | 0.062766 | 0.062766 | 0.0 | 4.17 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.1131 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 407 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452760 -2166.1248 -2166.1248 1517.232 -688.89064 748.06272 4492.5238 -2166.1248 0 1452800 -2166.206 -2166.206 62.246926 -10.99899 135.7752 61.96457 -2166.206 0 1452900 -2166.2126 -2166.2126 -31.228394 -72.168037 -46.246235 24.729091 -2166.2126 0 1453000 -2166.2128 -2166.2128 -2.1447231 9.6075781 -5.68409 -10.357657 -2166.2128 0 1453100 -2166.2128 -2166.2128 -1.1735957 -1.5284529 -5.3047441 3.3124099 -2166.2128 0 1453200 -2166.2128 -2166.2128 3.2524643 7.839268 1.6042029 0.3139221 -2166.2128 0 1453300 -2166.2128 -2166.2128 0.57900087 0.20521427 0.98841645 0.54337189 -2166.2128 0 1453400 -2166.2128 -2166.2128 -0.1922392 -0.26597121 -0.79996411 0.4892177 -2166.2128 0 1453500 -2166.2128 -2166.2128 0.070159068 0.18249785 -0.28568573 0.31366509 -2166.2128 0 1453600 -2166.2128 -2166.2128 0.026598685 0.44840033 -0.72987504 0.36127076 -2166.2128 0 1453700 -2166.2128 -2166.2128 -0.01140923 0.0030861673 -0.02483559 -0.012478267 -2166.2128 0 1453800 -2166.2128 -2166.2128 -0.00068581799 0.003591884 0.0096606004 -0.015309938 -2166.2128 0 1453900 -2166.2128 -2166.2128 -3.6847147e-06 8.8057255e-06 -5.5464838e-06 -1.4313386e-05 -2166.2128 0 1453960 -2166.2128 -2166.2128 2.2910277e-07 1.268422e-06 2.0512756e-06 -2.6323893e-06 -2166.2128 0 Loop time of 1.83763 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.12478208 -2166.21280612 -2166.21280612 Force two-norm initial, final = 17.5862 1.41838e-08 Force max component initial, final = 16.8442 9.86917e-09 Final line search alpha, max atom move = 1 9.86917e-09 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 66.02 Neigh | 0.40761 | 0.40761 | 0.40761 | 0.0 | 22.18 Comm | 0.076929 | 0.076929 | 0.076929 | 0.0 | 4.19 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.06 Other | | 0.1385 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 496 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453960 -2165.0671 -2165.0671 1545.5565 -622.11566 691.18817 4567.5969 -2165.0671 0 1454000 -2165.1498 -2165.1498 -203.32213 283.62984 -244.63106 -648.96517 -2165.1498 0 1454100 -2165.1557 -2165.1557 -30.849943 59.012806 -131.87328 -19.689359 -2165.1557 0 1454200 -2165.156 -2165.156 1.3633601 9.6397064 -15.990858 10.441232 -2165.156 0 1454300 -2165.156 -2165.156 0.58444382 -0.37322095 0.95021029 1.1763421 -2165.156 0 1454400 -2165.156 -2165.156 0.13483902 0.31668185 0.020290759 0.067544458 -2165.156 0 1454500 -2165.156 -2165.156 -0.09289948 -0.15320489 -0.11923444 -0.0062591099 -2165.156 0 1454600 -2165.156 -2165.156 0.072621114 0.062783696 0.12146294 0.033616704 -2165.156 0 1454700 -2165.156 -2165.156 -0.0069847356 -0.0019180837 -0.011027005 -0.0080091175 -2165.156 0 1454800 -2165.156 -2165.156 -0.00063233442 -0.0020154153 0.0010091673 -0.00089075526 -2165.156 0 1454882 -2165.156 -2165.156 -5.8855334e-06 -5.5554513e-06 -4.8440805e-06 -7.2570683e-06 -2165.156 0 Loop time of 1.36529 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.06714194 -2165.15601315 -2165.15601315 Force two-norm initial, final = 17.7959 4.58213e-08 Force max component initial, final = 17.1317 2.72177e-08 Final line search alpha, max atom move = 1 2.72177e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93136 | 0.93136 | 0.93136 | 0.0 | 68.22 Neigh | 0.27102 | 0.27102 | 0.27102 | 0.0 | 19.85 Comm | 0.055994 | 0.055994 | 0.055994 | 0.0 | 4.10 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1059 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 330 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454882 -2164.1182 -2164.1182 1399.6414 -586.03945 593.42416 4191.5395 -2164.1182 0 1454900 -2164.1817 -2164.1817 -168.54153 -35.159816 -91.243434 -379.22135 -2164.1817 0 1455000 -2164.192 -2164.192 -65.511377 25.961691 -153.28449 -69.21133 -2164.192 0 1455100 -2164.1927 -2164.1927 3.4012779 5.5521345 3.0599997 1.5916996 -2164.1927 0 1455200 -2164.1927 -2164.1927 -1.4438838 -0.89234023 -0.087017754 -3.3522935 -2164.1927 0 1455300 -2164.1927 -2164.1927 -3.9646097 -4.8835124 -4.7284448 -2.2818719 -2164.1927 0 1455400 -2164.1927 -2164.1927 -0.38253034 -0.60289633 -0.72144582 0.17675112 -2164.1927 0 1455500 -2164.1927 -2164.1927 -0.2634639 -0.20155849 -0.21946179 -0.36937141 -2164.1927 0 1455600 -2164.1927 -2164.1927 -0.088159974 -0.09201751 -0.32050797 0.14804556 -2164.1927 0 1455700 -2164.1927 -2164.1927 -0.019322682 -0.020064958 -0.058682037 0.02077895 -2164.1927 0 1455800 -2164.1927 -2164.1927 -0.014110438 -0.012832412 -0.048152607 0.018653706 -2164.1927 0 1455900 -2164.1927 -2164.1927 -0.0098598795 -0.010321424 -0.026714975 0.0074567602 -2164.1927 0 1455948 -2164.1927 -2164.1927 -0.0015856793 0.031520468 0.031794664 -0.06807217 -2164.1927 0 Loop time of 1.5632 on 1 procs for 1066 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.11818278 -2164.19274889 -2164.19274889 Force two-norm initial, final = 16.3191 0.000306113 Force max component initial, final = 15.7271 0.000255404 Final line search alpha, max atom move = 1 0.000255404 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 68.70 Neigh | 0.30382 | 0.30382 | 0.30382 | 0.0 | 19.44 Comm | 0.063634 | 0.063634 | 0.063634 | 0.0 | 4.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1207 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 370 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455948 -2163.3132 -2163.3132 1216.9927 -461.9485 497.06624 3615.8604 -2163.3132 0 1456000 -2163.3643 -2163.3643 -88.130618 126.66388 -445.81275 54.757017 -2163.3643 0 1456100 -2163.3684 -2163.3684 113.76634 44.634886 151.30766 145.35648 -2163.3684 0 1456200 -2163.3686 -2163.3686 -1.9797783 -1.5736764 -0.66593986 -3.6997188 -2163.3686 0 1456300 -2163.3686 -2163.3686 -0.62657399 -0.40443232 -0.3999276 -1.0753621 -2163.3686 0 1456400 -2163.3686 -2163.3686 -0.65103567 0.064487962 0.34133248 -2.3589275 -2163.3686 0 1456500 -2163.3686 -2163.3686 -0.82957039 -0.75102536 -0.26463959 -1.4730462 -2163.3686 0 1456600 -2163.3686 -2163.3686 0.11206753 -0.11197153 0.56721132 -0.1190372 -2163.3686 0 1456700 -2163.3686 -2163.3686 -0.20352408 -0.21086988 -0.25214997 -0.14755241 -2163.3686 0 1456800 -2163.3686 -2163.3686 -0.044202599 0.028670108 -0.095137282 -0.066140623 -2163.3686 0 1456824 -2163.3686 -2163.3686 -0.10325505 0.026195496 -0.15367279 -0.18228787 -2163.3686 0 Loop time of 1.40711 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.31318808 -2163.36860789 -2163.36860789 Force two-norm initial, final = 14.0488 0.00107129 Force max component initial, final = 13.5718 0.000684184 Final line search alpha, max atom move = 1 0.000684184 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88484 | 0.88484 | 0.88484 | 0.0 | 62.88 Neigh | 0.36053 | 0.36053 | 0.36053 | 0.0 | 25.62 Comm | 0.060084 | 0.060084 | 0.060084 | 0.0 | 4.27 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.05 Other | | 0.1007 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 440 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456824 -2162.6711 -2162.6711 963.46564 -395.84996 382.80327 2903.4436 -2162.6711 0 1456900 -2162.7062 -2162.7062 15.502554 -82.411977 -3.9518099 132.87145 -2162.7062 0 1457000 -2162.7071 -2162.7071 1.5773051 2.1659982 1.4235579 1.1423591 -2162.7071 0 1457100 -2162.7071 -2162.7071 2.7322255 10.02358 2.2249569 -4.05186 -2162.7071 0 1457200 -2162.7072 -2162.7072 -1.5513629 -1.24482 -0.67827007 -2.7309986 -2162.7072 0 1457300 -2162.7072 -2162.7072 -0.081843094 -0.23583097 0.38545927 -0.39515759 -2162.7072 0 1457400 -2162.7072 -2162.7072 0.49934725 0.0085462417 0.83869608 0.65079942 -2162.7072 0 1457500 -2162.7072 -2162.7072 0.0096107326 0.020433358 0.060464729 -0.052065889 -2162.7072 0 1457600 -2162.7072 -2162.7072 0.022027667 -0.12307108 0.26367482 -0.074520737 -2162.7072 0 1457700 -2162.7072 -2162.7072 -0.019232018 -0.024106169 -0.030217837 -0.0033720495 -2162.7072 0 1457800 -2162.7072 -2162.7072 -0.0020796263 -0.0081178919 0.0079435352 -0.0060645221 -2162.7072 0 1457900 -2162.7072 -2162.7072 -9.2524975e-05 -7.4861144e-05 -0.000251005 4.8291219e-05 -2162.7072 0 1457911 -2162.7072 -2162.7072 0.0066043338 0.0049621145 0.0074590325 0.0073918545 -2162.7072 0 Loop time of 1.52967 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.67113728 -2162.70715212 -2162.70715212 Force two-norm initial, final = 11.2856 4.3637e-05 Force max component initial, final = 10.9011 2.80116e-05 Final line search alpha, max atom move = 1 2.80116e-05 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 72.50 Neigh | 0.23703 | 0.23703 | 0.23703 | 0.0 | 15.50 Comm | 0.059758 | 0.059758 | 0.059758 | 0.0 | 3.91 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.07 Other | | 0.1226 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 289 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457911 -2162.1971 -2162.1971 723.91342 -280.23958 286.5564 2165.4234 -2162.1971 0 1458000 -2162.2167 -2162.2167 -30.697631 -1.349308 -26.059709 -64.683876 -2162.2167 0 1458100 -2162.2171 -2162.2171 -15.981899 -2.0404426 -38.904583 -7.0006701 -2162.2171 0 1458200 -2162.2171 -2162.2171 5.4722779 11.567944 2.0056345 2.8432553 -2162.2171 0 1458300 -2162.2171 -2162.2171 0.027882435 0.71821143 -1.6164685 0.98190441 -2162.2171 0 1458400 -2162.2171 -2162.2171 0.060923485 0.084475091 0.02440313 0.073892233 -2162.2171 0 1458486 -2162.2171 -2162.2171 -0.0080317564 -0.0095867174 -0.019789208 0.0052806565 -2162.2171 0 Loop time of 0.946687 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.1971444 -2162.21714302 -2162.21714302 Force two-norm initial, final = 8.40816 0.000134959 Force max component initial, final = 8.13224 7.43313e-05 Final line search alpha, max atom move = 1 7.43313e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58008 | 0.58008 | 0.58008 | 0.0 | 61.27 Neigh | 0.25823 | 0.25823 | 0.25823 | 0.0 | 27.28 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 4.36 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.06653 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 312 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458486 -2161.8949 -2161.8949 438.06534 -218.14097 169.80227 1362.5347 -2161.8949 0 1458500 -2161.9014 -2161.9014 30.98604 29.492592 28.773849 34.69168 -2161.9014 0 1458600 -2161.9029 -2161.9029 47.153402 110.83296 -0.94562212 31.572866 -2161.9029 0 1458700 -2161.903 -2161.903 -1.6426276 -6.0605122 1.514393 -0.3817635 -2161.903 0 1458800 -2161.903 -2161.903 -0.10866395 -0.23013354 -0.34252576 0.24666745 -2161.903 0 1458900 -2161.903 -2161.903 2.0449121 2.2578824 0.77067357 3.1061804 -2161.903 0 1459000 -2161.903 -2161.903 0.026294486 2.5772483e-05 0.029024632 0.049833052 -2161.903 0 1459023 -2161.903 -2161.903 0.00090687148 0.0073401509 -0.020556116 0.015936579 -2161.903 0 Loop time of 0.832306 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.89485611 -2161.90301661 -2161.90301661 Force two-norm initial, final = 5.30991 0.000118005 Force max component initial, final = 5.11798 7.72217e-05 Final line search alpha, max atom move = 1 7.72217e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 65.12 Neigh | 0.19256 | 0.19256 | 0.19256 | 0.0 | 23.14 Comm | 0.035114 | 0.035114 | 0.035114 | 0.0 | 4.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.06204 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 232 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459023 -2161.764 -2161.764 215.783 -67.269173 77.691385 636.92679 -2161.764 0 1459100 -2161.7656 -2161.7656 -26.514357 -19.041502 -85.0543 24.552732 -2161.7656 0 1459200 -2161.7657 -2161.7657 2.1155771 -2.0711832 2.4907974 5.9271172 -2161.7657 0 1459300 -2161.7657 -2161.7657 0.81655391 0.51574599 2.3847304 -0.45081461 -2161.7657 0 1459400 -2161.7657 -2161.7657 -0.14777363 -0.13887958 -0.35000745 0.045566141 -2161.7657 0 1459500 -2161.7657 -2161.7657 0.077202824 0.22403033 0.027734066 -0.020155919 -2161.7657 0 1459600 -2161.7657 -2161.7657 -0.043653612 0.028681226 0.071119608 -0.23076167 -2161.7657 0 1459700 -2161.7657 -2161.7657 -0.010547309 -0.077025837 0.019357479 0.02602643 -2161.7657 0 1459800 -2161.7657 -2161.7657 0.096468376 0.081726871 0.19767201 0.010006245 -2161.7657 0 1459900 -2161.7657 -2161.7657 5.9580246e-05 0.00016201546 0.00020607934 -0.00018935405 -2161.7657 0 1459941 -2161.7657 -2161.7657 -1.7512795e-05 -0.00012581901 5.0309433e-06 6.8249682e-05 -2161.7657 0 Loop time of 1.25757 on 1 procs for 918 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.76404304 -2161.76569969 -2161.76569969 Force two-norm initial, final = 2.46019 1.12789e-06 Force max component initial, final = 2.39273 4.72691e-07 Final line search alpha, max atom move = 1 4.72691e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92943 | 0.92943 | 0.92943 | 0.0 | 73.91 Neigh | 0.17279 | 0.17279 | 0.17279 | 0.0 | 13.74 Comm | 0.049297 | 0.049297 | 0.049297 | 0.0 | 3.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.1051 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 208 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459941 -2161.8041 -2161.8041 -70.993172 16.017925 -27.58545 -201.41199 -2161.8041 0 1460000 -2161.8042 -2161.8042 -3.5909274 11.253961 -6.7003966 -15.326347 -2161.8042 0 1460100 -2161.8042 -2161.8042 0.081669995 -5.2414677 0.59410129 4.8923764 -2161.8042 0 1460200 -2161.8042 -2161.8042 -0.30631128 0.10853019 -0.26130137 -0.76616266 -2161.8042 0 1460300 -2161.8042 -2161.8042 0.014552732 0.0062723009 -0.010740231 0.048126126 -2161.8042 0 1460400 -2161.8042 -2161.8042 0.039259057 0.015771652 0.090311871 0.011693647 -2161.8042 0 1460500 -2161.8042 -2161.8042 0.02334233 0.01265191 0.0064812162 0.050893864 -2161.8042 0 1460600 -2161.8042 -2161.8042 0.023236562 0.026513628 0.018791687 0.02440437 -2161.8042 0 1460700 -2161.8042 -2161.8042 0.00010304469 0.0001115688 9.2530668e-05 0.0001050346 -2161.8042 0 1460800 -2161.8042 -2161.8042 1.0805331e-06 2.1923005e-06 1.6190857e-06 -5.6978698e-07 -2161.8042 0 1460818 -2161.8042 -2161.8042 2.4611468e-06 6.0819825e-06 -2.3969743e-06 3.6984324e-06 -2161.8042 0 Loop time of 1.1471 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.80411204 -2161.80424366 -2161.80424366 Force two-norm initial, final = 0.774347 2.88678e-08 Force max component initial, final = 0.756684 2.28489e-08 Final line search alpha, max atom move = 1 2.28489e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88735 | 0.88735 | 0.88735 | 0.0 | 77.36 Neigh | 0.11531 | 0.11531 | 0.11531 | 0.0 | 10.05 Comm | 0.043648 | 0.043648 | 0.043648 | 0.0 | 3.81 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.09983 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460818 -2162.0154 -2162.0154 -295.26864 141.02357 -114.53707 -912.29241 -2162.0154 0 1460900 -2162.019 -2162.019 4.7989404 -5.7995408 23.345169 -3.1488069 -2162.019 0 1461000 -2162.0191 -2162.0191 -0.82802029 0.66147391 -1.0567372 -2.0887976 -2162.0191 0 1461100 -2162.0191 -2162.0191 0.087294227 -0.056847529 0.22511568 0.093614529 -2162.0191 0 1461200 -2162.0191 -2162.0191 0.92522849 0.45078697 1.0887584 1.2361401 -2162.0191 0 1461300 -2162.0191 -2162.0191 0.013867033 0.053141577 0.032842962 -0.044383441 -2162.0191 0 1461372 -2162.0191 -2162.0191 0.040746965 0.081997321 0.019840282 0.020403292 -2162.0191 0 Loop time of 0.885132 on 1 procs for 554 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.01544745 -2162.01913926 -2162.01913926 Force two-norm initial, final = 3.54966 0.00038423 Force max component initial, final = 3.42732 0.00030802 Final line search alpha, max atom move = 1 0.00030802 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55961 | 0.55961 | 0.55961 | 0.0 | 63.22 Neigh | 0.22311 | 0.22311 | 0.22311 | 0.0 | 25.21 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 4.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.06373 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 272 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461372 -2162.3977 -2162.3977 -525.20201 228.19877 -201.49331 -1602.3115 -2162.3977 0 1461400 -2162.4086 -2162.4086 -35.584246 -0.32117537 -10.507941 -95.923622 -2162.4086 0 1461500 -2162.4096 -2162.4096 61.394875 110.85716 -3.8380683 77.165537 -2162.4096 0 1461600 -2162.4097 -2162.4097 -5.159761 -7.8241401 5.4807246 -13.135868 -2162.4097 0 1461700 -2162.4097 -2162.4097 -0.73926658 0.075170077 -1.1998092 -1.0931606 -2162.4097 0 1461800 -2162.4097 -2162.4097 -0.59727143 -0.28151345 -0.16285974 -1.3474411 -2162.4097 0 1461900 -2162.4097 -2162.4097 0.01322073 0.00961648 0.016874136 0.013171574 -2162.4097 0 1462000 -2162.4097 -2162.4097 0.0051901367 0.0028201281 0.016099567 -0.0033492844 -2162.4097 0 1462090 -2162.4097 -2162.4097 -0.00074227653 0.00044302708 -0.0027251153 5.5258599e-05 -2162.4097 0 Loop time of 1.05383 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.39766756 -2162.40967256 -2162.40967256 Force two-norm initial, final = 6.2285 2.52147e-05 Force max component initial, final = 6.0191 1.02355e-05 Final line search alpha, max atom move = 1 1.02355e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72522 | 0.72522 | 0.72522 | 0.0 | 68.82 Neigh | 0.20332 | 0.20332 | 0.20332 | 0.0 | 19.29 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 4.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.08169 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 248 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462090 -2162.9492 -2162.9492 -762.84513 288.24848 -296.63128 -2280.1526 -2162.9492 0 1462100 -2162.9664 -2162.9664 -665.56387 -4.7072418 14.058493 -2006.0429 -2162.9664 0 1462200 -2162.9737 -2162.9737 66.68591 77.397616 71.388874 51.27124 -2162.9737 0 1462300 -2162.9739 -2162.9739 -4.4747851 -6.8237079 1.4866856 -8.087333 -2162.9739 0 1462400 -2162.974 -2162.974 -1.4432505 -1.3155307 -0.51755909 -2.4966618 -2162.974 0 1462500 -2162.974 -2162.974 -4.1269416 -3.8063181 -1.0552058 -7.5193009 -2162.974 0 1462600 -2162.974 -2162.974 0.23389288 3.2420813 -0.58053514 -1.9598675 -2162.974 0 1462700 -2162.974 -2162.974 0.0051503624 -0.050247213 0.0017982112 0.063900089 -2162.974 0 1462800 -2162.974 -2162.974 0.0015117042 0.0051861313 0.0028594745 -0.0035104931 -2162.974 0 1462900 -2162.974 -2162.974 1.1133872e-06 1.5121419e-06 3.6906428e-06 -1.8626232e-06 -2162.974 0 1463000 -2162.974 -2162.974 9.2168685e-07 6.6423198e-07 1.0334284e-06 1.0674001e-06 -2162.974 0 1463001 -2162.974 -2162.974 -1.1925446e-08 -7.3876009e-08 3.7198763e-08 9.0090802e-10 -2162.974 0 Loop time of 1.36006 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.94918423 -2162.97395385 -2162.97395385 Force two-norm initial, final = 8.84964 4.98149e-10 Force max component initial, final = 8.56412 2.77405e-10 Final line search alpha, max atom move = 1 2.77405e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9218 | 0.9218 | 0.9218 | 0.0 | 67.78 Neigh | 0.27796 | 0.27796 | 0.27796 | 0.0 | 20.44 Comm | 0.055714 | 0.055714 | 0.055714 | 0.0 | 4.10 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1036 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 341 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463001 -2163.6669 -2163.6669 -952.17102 379.43818 -364.3971 -2871.5541 -2163.6669 0 1463100 -2163.7071 -2163.7071 -5.8478892 -23.497904 9.6374709 -3.6832344 -2163.7071 0 1463200 -2163.7074 -2163.7074 -5.2082675 -0.4923438 -23.753689 8.6212307 -2163.7074 0 1463300 -2163.7075 -2163.7075 -0.62540062 -4.4913243 -0.060756991 2.6758795 -2163.7075 0 1463400 -2163.7075 -2163.7075 -1.3933568 -1.516784 -0.71349413 -1.9497924 -2163.7075 0 1463500 -2163.7075 -2163.7075 -0.10572324 -0.059278385 -0.016016103 -0.24187522 -2163.7075 0 1463600 -2163.7075 -2163.7075 0.64257629 0.72105482 0.60057096 0.60610309 -2163.7075 0 1463700 -2163.7075 -2163.7075 -0.011632156 -0.081011262 -0.0075950057 0.053709799 -2163.7075 0 1463800 -2163.7075 -2163.7075 0.0058831139 -0.037589666 0.056902547 -0.0016635396 -2163.7075 0 1463900 -2163.7075 -2163.7075 0.03513724 -0.09170718 0.18499527 0.012123626 -2163.7075 0 1463964 -2163.7075 -2163.7075 0.0028947127 0.0078831372 0.00081906308 -1.8062282e-05 -2163.7075 0 Loop time of 1.50663 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.66688137 -2163.70748761 -2163.70748761 Force two-norm initial, final = 11.1512 3.20056e-05 Force max component initial, final = 10.783 2.95926e-05 Final line search alpha, max atom move = 1 2.95926e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97033 | 0.97033 | 0.97033 | 0.0 | 64.40 Neigh | 0.36106 | 0.36106 | 0.36106 | 0.0 | 23.96 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 4.21 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.06 Other | | 0.1107 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 441 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463964 -2164.5377 -2164.5377 -1128.3303 471.34981 -443.8688 -3412.472 -2164.5377 0 1464000 -2164.5916 -2164.5916 -10.015878 93.66352 -59.969781 -63.741372 -2164.5916 0 1464100 -2164.5958 -2164.5958 -19.026104 -44.140036 -8.6556396 -4.2826352 -2164.5958 0 1464200 -2164.5959 -2164.5959 -10.199577 -17.849258 -6.0329785 -6.7164942 -2164.5959 0 1464300 -2164.5959 -2164.5959 -0.71733689 -0.090504496 0.61206366 -2.6735698 -2164.5959 0 1464400 -2164.5959 -2164.5959 1.0851047 1.326111 -0.41937103 2.3485741 -2164.5959 0 1464500 -2164.5959 -2164.5959 0.46389075 -0.9157183 0.97147333 1.3359172 -2164.5959 0 1464600 -2164.5959 -2164.5959 0.10458973 0.070035854 0.2848818 -0.041148473 -2164.5959 0 1464700 -2164.5959 -2164.5959 0.07644159 0.52559501 0.27543728 -0.57170753 -2164.5959 0 1464800 -2164.5959 -2164.5959 0.10751142 0.24371947 0.065556823 0.013257957 -2164.5959 0 1464900 -2164.5959 -2164.5959 -0.0081039567 -0.13949161 0.014436507 0.10074323 -2164.5959 0 1465000 -2164.5959 -2164.5959 0.0045699649 -0.014423745 0.042038644 -0.013905005 -2164.5959 0 1465100 -2164.5959 -2164.5959 0.061465143 0.1513328 0.10073269 -0.067670063 -2164.5959 0 1465200 -2164.5959 -2164.5959 9.0495028e-05 0.00016736615 4.1968188e-05 6.2150748e-05 -2164.5959 0 1465231 -2164.5959 -2164.5959 0.00013025371 0.0001071361 0.00014719514 0.00013642989 -2164.5959 0 Loop time of 1.86611 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.53769558 -2164.59591743 -2164.59591743 Force two-norm initial, final = 13.2644 1.05021e-06 Force max component initial, final = 12.8107 5.52429e-07 Final line search alpha, max atom move = 1 5.52429e-07 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 68.64 Neigh | 0.36112 | 0.36112 | 0.36112 | 0.0 | 19.35 Comm | 0.07676 | 0.07676 | 0.07676 | 0.0 | 4.11 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.06 Other | | 0.1459 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 440 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465231 -2165.5336 -2165.5336 -1272.7578 526.40434 -539.84692 -3804.8309 -2165.5336 0 1465300 -2165.6057 -2165.6057 101.44539 149.48569 -59.435282 214.28575 -2165.6057 0 1465400 -2165.6076 -2165.6076 4.0334975 -8.6643048 10.944409 9.8203883 -2165.6076 0 1465500 -2165.6077 -2165.6077 -4.6256371 -12.458776 -5.3752955 3.9571601 -2165.6077 0 1465600 -2165.6077 -2165.6077 -0.51328058 -0.68718233 -0.075649044 -0.77701037 -2165.6077 0 1465700 -2165.6077 -2165.6077 -0.1623546 -0.2879574 -0.0075073627 -0.19159905 -2165.6077 0 1465800 -2165.6077 -2165.6077 1.4607151 2.5267589 1.2624457 0.59294086 -2165.6077 0 1465900 -2165.6077 -2165.6077 -0.031179013 0.16801908 -0.139382 -0.12217412 -2165.6077 0 1466000 -2165.6077 -2165.6077 -0.097423235 -0.16487907 -0.022849882 -0.10454076 -2165.6077 0 1466100 -2165.6077 -2165.6077 -0.026565133 -0.037615566 -0.019409541 -0.022670291 -2165.6077 0 1466200 -2165.6077 -2165.6077 -0.085533458 -0.072474627 -0.077290224 -0.10683552 -2165.6077 0 1466300 -2165.6077 -2165.6077 0.051249296 0.13445432 0.14971383 -0.13042026 -2165.6077 0 1466400 -2165.6077 -2165.6077 0.066779834 0.1201193 0.012647894 0.067572314 -2165.6077 0 1466491 -2165.6077 -2165.6077 -0.0076400861 -0.012026188 0.015115472 -0.026009542 -2165.6077 0 Loop time of 1.82854 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.53358218 -2165.60771916 -2165.60771916 Force two-norm initial, final = 14.8113 0.000125387 Force max component initial, final = 14.2791 9.76151e-05 Final line search alpha, max atom move = 1 9.76151e-05 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 69.67 Neigh | 0.33374 | 0.33374 | 0.33374 | 0.0 | 18.25 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 4.08 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Other | | 0.1449 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 406 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466491 -2166.6007 -2166.6007 -1350.7287 551.02562 -619.15137 -3984.0603 -2166.6007 0 1466500 -2166.6548 -2166.6548 -166.03181 -35.582375 -9.7586799 -452.75437 -2166.6548 0 1466600 -2166.6815 -2166.6815 -216.16323 -452.55839 -204.41793 8.4866204 -2166.6815 0 1466700 -2166.6825 -2166.6825 -10.589829 11.507195 -36.780212 -6.4964701 -2166.6825 0 1466800 -2166.6826 -2166.6826 -0.027613924 1.1816711 1.558796 -2.8233089 -2166.6826 0 1466900 -2166.6826 -2166.6826 0.13033649 0.96072115 0.30152291 -0.87123459 -2166.6826 0 1467000 -2166.6826 -2166.6826 -0.013664541 -0.0089443765 -0.045414914 0.013365668 -2166.6826 0 1467100 -2166.6826 -2166.6826 0.0066606174 0.0086216258 0.0020147636 0.0093454629 -2166.6826 0 1467200 -2166.6826 -2166.6826 0.0013610966 0.0013066442 0.00136992 0.0014067256 -2166.6826 0 1467300 -2166.6826 -2166.6826 -1.0230176e-07 -1.5057459e-06 9.5266338e-07 2.461772e-07 -2166.6826 0 1467374 -2166.6826 -2166.6826 3.6445872e-08 3.4286118e-08 3.5064359e-08 3.998714e-08 -2166.6826 0 Loop time of 1.38729 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.60065361 -2166.68256743 -2166.68256743 Force two-norm initial, final = 15.5352 2.39113e-10 Force max component initial, final = 14.9463 1.50021e-10 Final line search alpha, max atom move = 1 1.50021e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89351 | 0.89351 | 0.89351 | 0.0 | 64.41 Neigh | 0.33198 | 0.33198 | 0.33198 | 0.0 | 23.93 Comm | 0.058933 | 0.058933 | 0.058933 | 0.0 | 4.25 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.1019 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 404 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467374 -2167.6379 -2167.6379 -1270.7822 590.96761 -646.79235 -3756.5218 -2167.6379 0 1467400 -2167.705 -2167.705 66.189733 85.210519 35.480031 77.878647 -2167.705 0 1467500 -2167.712 -2167.712 -17.452654 -70.926635 -51.386255 69.954929 -2167.712 0 1467600 -2167.7122 -2167.7122 -2.7717561 0.53964033 3.6872218 -12.542131 -2167.7122 0 1467700 -2167.7122 -2167.7122 2.5474112 3.6183844 3.3131403 0.71070896 -2167.7122 0 1467800 -2167.7122 -2167.7122 0.5100441 0.38588702 0.65756504 0.48668023 -2167.7122 0 1467900 -2167.7122 -2167.7122 1.0508913 1.6652502 1.0913676 0.39605624 -2167.7122 0 1468000 -2167.7122 -2167.7122 0.16299671 -0.024880142 0.17888453 0.33498574 -2167.7122 0 1468100 -2167.7122 -2167.7122 0.036375673 0.040914973 0.025266415 0.04294563 -2167.7122 0 1468200 -2167.7122 -2167.7122 -0.00074579572 -0.0010272246 -0.0018174775 0.000607315 -2167.7122 0 1468300 -2167.7122 -2167.7122 -0.0001591936 0.00013958723 -0.00049069929 -0.00012646873 -2167.7122 0 1468400 -2167.7122 -2167.7122 -3.133766e-06 -9.1754805e-06 -2.1028438e-05 2.080262e-05 -2167.7122 0 1468500 -2167.7122 -2167.7122 3.8072132e-08 -1.6516308e-06 2.8539321e-06 -1.0880849e-06 -2167.7122 0 1468518 -2167.7122 -2167.7122 -5.5483806e-08 2.0971444e-07 2.4030027e-07 -6.1646613e-07 -2167.7122 0 Loop time of 1.64087 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.63788521 -2167.71219681 -2167.71219681 Force two-norm initial, final = 14.7255 2.60895e-09 Force max component initial, final = 14.0875 2.312e-09 Final line search alpha, max atom move = 1 2.312e-09 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 70.41 Neigh | 0.28654 | 0.28654 | 0.28654 | 0.0 | 17.46 Comm | 0.066509 | 0.066509 | 0.066509 | 0.0 | 4.05 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.06 Other | | 0.1312 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 350 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468518 -2168.4902 -2168.4902 -1044.9797 572.51953 -639.63184 -3067.8269 -2168.4902 0 1468600 -2168.5357 -2168.5357 66.342537 172.07926 -39.356188 66.30454 -2168.5357 0 1468700 -2168.5388 -2168.5388 -37.57003 -28.028658 -45.841728 -38.839705 -2168.5388 0 1468800 -2168.5388 -2168.5388 -0.74710167 0.9837929 -1.5283737 -1.6967242 -2168.5388 0 1468900 -2168.5388 -2168.5388 -0.53311935 -0.61658163 -0.46818263 -0.5145938 -2168.5388 0 1469000 -2168.5388 -2168.5388 0.25408797 0.22458208 0.14477307 0.39290876 -2168.5388 0 1469100 -2168.5388 -2168.5388 -0.029456243 0.045700081 -0.15158949 0.017520682 -2168.5388 0 1469200 -2168.5388 -2168.5388 0.0018326115 0.010637252 0.0044312565 -0.0095706745 -2168.5388 0 1469300 -2168.5388 -2168.5388 0.0015229864 -0.00019539779 -0.0017669341 0.0065312912 -2168.5388 0 1469400 -2168.5388 -2168.5388 8.7007449e-05 0.00021405243 7.2682868e-05 -2.5712947e-05 -2168.5388 0 1469500 -2168.5388 -2168.5388 9.3475182e-07 7.6653918e-07 7.9466516e-07 1.2430511e-06 -2168.5388 0 1469600 -2168.5388 -2168.5388 -2.9503357e-08 8.6696333e-09 -5.4954185e-08 -4.222552e-08 -2168.5388 0 1469674 -2168.5388 -2168.5388 -8.200304e-09 -3.7598742e-09 -1.3396181e-08 -7.4448562e-09 -2168.5388 0 Loop time of 1.70743 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.49018695 -2168.53883568 -2168.53883568 Force two-norm initial, final = 12.151 9.12459e-11 Force max component initial, final = 11.5009 5.02123e-11 Final line search alpha, max atom move = 1 5.02123e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 68.48 Neigh | 0.33349 | 0.33349 | 0.33349 | 0.0 | 19.53 Comm | 0.070084 | 0.070084 | 0.070084 | 0.0 | 4.10 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1335 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48438 ave 48438 max 48438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48438 Ave neighs/atom = 417.569 Neighbor list builds = 408 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469674 -2168.9595 -2168.9595 -552.17457 549.72905 -569.70945 -1636.5433 -2168.9595 0 1469700 -2168.9721 -2168.9721 410.60965 666.58787 108.27991 456.96117 -2168.9721 0 1469800 -2168.9735 -2168.9735 16.894694 11.443149 40.556607 -1.3156741 -2168.9735 0 1469900 -2168.9736 -2168.9736 -7.9156913 0.12328487 -10.177786 -13.692573 -2168.9736 0 1470000 -2168.9736 -2168.9736 0.62505701 4.4571793 -0.12661071 -2.4553975 -2168.9736 0 1470100 -2168.9736 -2168.9736 -0.59498281 -0.72842775 -1.1394767 0.082956018 -2168.9736 0 1470200 -2168.9736 -2168.9736 -1.6561482 -1.1881104 -2.2068608 -1.5734733 -2168.9736 0 1470300 -2168.9736 -2168.9736 0.029112745 -0.056865753 -0.021229619 0.16543361 -2168.9736 0 1470400 -2168.9736 -2168.9736 0.0019738688 0.0044771209 0.0063468006 -0.0049023151 -2168.9736 0 1470500 -2168.9736 -2168.9736 -0.00032011667 -0.00090576521 -0.0021259677 0.0020713829 -2168.9736 0 1470600 -2168.9736 -2168.9736 -9.8735438e-07 -3.6936693e-07 -5.2423576e-07 -2.0684605e-06 -2168.9736 0 1470700 -2168.9736 -2168.9736 -2.2894328e-07 -3.7943296e-07 -3.0086523e-08 -2.7731035e-07 -2168.9736 0 1470741 -2168.9736 -2168.9736 2.0529222e-08 7.2457075e-08 -1.1838066e-07 1.0751125e-07 -2168.9736 0 Loop time of 1.6406 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.95953068 -2168.97358426 -2168.97358426 Force two-norm initial, final = 6.92183 6.7823e-10 Force max component initial, final = 6.13357 4.4366e-10 Final line search alpha, max atom move = 1 4.4366e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 65.57 Neigh | 0.37157 | 0.37157 | 0.37157 | 0.0 | 22.65 Comm | 0.06919 | 0.06919 | 0.06919 | 0.0 | 4.22 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.06 Other | | 0.1229 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 456 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470741 -2168.8697 -2168.8697 136.20718 482.1916 -433.87965 360.3096 -2168.8697 0 1470800 -2168.8704 -2168.8704 -7.0215145 -2.2536978 -8.3633693 -10.447476 -2168.8704 0 1470900 -2168.8705 -2168.8705 -2.0354583 -8.088896 -2.9659515 4.9484726 -2168.8705 0 1471000 -2168.8705 -2168.8705 -0.18036543 -0.072213186 -0.40082431 -0.068058803 -2168.8705 0 1471100 -2168.8705 -2168.8705 0.063585189 0.086848655 0.070220946 0.033685966 -2168.8705 0 1471200 -2168.8705 -2168.8705 -0.010060771 0.13796582 -0.1939829 0.025834772 -2168.8705 0 1471300 -2168.8705 -2168.8705 -0.014869196 -0.0062361203 -0.01107292 -0.027298549 -2168.8705 0 1471400 -2168.8705 -2168.8705 0.003125013 0.008467859 0.0053106001 -0.0044034203 -2168.8705 0 1471500 -2168.8705 -2168.8705 0.0013337379 0.00063750072 0.0032264691 0.00013724383 -2168.8705 0 1471600 -2168.8705 -2168.8705 -0.00023093888 -0.00071933276 0.00086446643 -0.00083795031 -2168.8705 0 1471700 -2168.8705 -2168.8705 -0.00086899698 -0.0011133368 -0.00080160791 -0.00069204624 -2168.8705 0 1471708 -2168.8705 -2168.8705 0.0010894009 0.0005273481 0.0014885454 0.0012523092 -2168.8705 0 Loop time of 1.27948 on 1 procs for 967 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 = -2168.86973616 -2168.87048374 -2168.87048374 Force two-norm initial, final = 2.79354 8.34303e-06 Force max component initial, final = 1.80695 5.57872e-06 Final line search alpha, max atom move = 1 5.57872e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97428 | 0.97428 | 0.97428 | 0.0 | 76.15 Neigh | 0.14658 | 0.14658 | 0.14658 | 0.0 | 11.46 Comm | 0.048891 | 0.048891 | 0.048891 | 0.0 | 3.82 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.07 Other | | 0.1086 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 180 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471708 -2168.181 -2168.181 904.53823 329.39859 -198.71207 2582.9282 -2168.181 0 1471800 -2168.2115 -2168.2115 -145.74329 -383.49677 0.57625541 -54.309351 -2168.2115 0 1471900 -2168.2124 -2168.2124 -0.57433496 -0.18859257 0.11720358 -1.6516159 -2168.2124 0 1472000 -2168.2124 -2168.2124 -3.2665648 -1.0568894 -6.7329149 -2.0098902 -2168.2124 0 1472100 -2168.2124 -2168.2124 0.30900862 -0.27743658 2.8746182 -1.6701558 -2168.2124 0 1472200 -2168.2124 -2168.2124 0.18285999 -0.028189151 0.13644153 0.44032759 -2168.2124 0 1472300 -2168.2124 -2168.2124 -0.06030486 -0.070861801 -0.073449052 -0.036603728 -2168.2124 0 1472400 -2168.2124 -2168.2124 -0.048559462 -0.041772477 -0.042671309 -0.0612346 -2168.2124 0 1472410 -2168.2124 -2168.2124 0.0090161994 0.019085791 0.019717983 -0.011755175 -2168.2124 0 Loop time of 1.10634 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.1810272 -2168.21241608 -2168.21241608 Force two-norm initial, final = 9.97627 0.00014463 Force max component initial, final = 9.67952 7.391e-05 Final line search alpha, max atom move = 1 7.391e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.708 | 0.708 | 0.708 | 0.0 | 63.99 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 24.44 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 4.24 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.08025 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 334 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472410 -2167.0345 -2167.0345 1564.6593 171.03966 15.070624 4507.8676 -2167.0345 0 1472500 -2167.1238 -2167.1238 11.045264 15.306749 13.358709 4.470334 -2167.1238 0 1472600 -2167.1245 -2167.1245 7.1266285 13.488048 1.5282908 6.3635469 -2167.1245 0 1472700 -2167.1246 -2167.1246 3.6675416 0.067629695 7.0567215 3.8782737 -2167.1246 0 1472800 -2167.1246 -2167.1246 -0.96743546 -1.1175467 -1.2629614 -0.52179829 -2167.1246 0 1472900 -2167.1246 -2167.1246 0.062376549 0.11487934 0.14334947 -0.07109916 -2167.1246 0 1473000 -2167.1246 -2167.1246 -0.011245649 0.06503241 -0.13553982 0.036770463 -2167.1246 0 1473100 -2167.1246 -2167.1246 -0.034292911 -0.12204159 -0.012397974 0.031560828 -2167.1246 0 1473200 -2167.1246 -2167.1246 0.027132148 0.020113345 0.079603776 -0.018320677 -2167.1246 0 1473221 -2167.1246 -2167.1246 -0.010696012 0.011516704 -0.0037376101 -0.03986713 -2167.1246 0 Loop time of 1.26789 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.0345358 -2167.12456348 -2167.12456348 Force two-norm initial, final = 17.2376 0.000197446 Force max component initial, final = 16.8967 0.000149422 Final line search alpha, max atom move = 1 0.000149422 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81875 | 0.81875 | 0.81875 | 0.0 | 64.58 Neigh | 0.30009 | 0.30009 | 0.30009 | 0.0 | 23.67 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 4.25 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.06 Other | | 0.09432 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 368 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473221 -2165.6632 -2165.6632 1913.049 -91.902816 148.20251 5682.8474 -2165.6632 0 1473300 -2165.7975 -2165.7975 -3.7834243 14.044554 -23.489515 -1.905312 -2165.7975 0 1473400 -2165.8008 -2165.8008 -61.024406 -36.767484 -63.663913 -82.641821 -2165.8008 0 1473500 -2165.8009 -2165.8009 2.3646982 2.4979906 3.0472405 1.5488634 -2165.8009 0 1473600 -2165.8009 -2165.8009 0.026921621 -0.42120546 0.74581 -0.24383967 -2165.8009 0 1473700 -2165.8009 -2165.8009 -1.9912961 -0.19157349 -2.1720316 -3.6102831 -2165.8009 0 1473800 -2165.8009 -2165.8009 0.99164148 -0.062275756 2.4697072 0.56749302 -2165.8009 0 1473900 -2165.8009 -2165.8009 -0.39345651 -0.27652164 -0.59504378 -0.30880412 -2165.8009 0 1474000 -2165.8009 -2165.8009 0.00070965362 0.012553001 0.010759721 -0.021183761 -2165.8009 0 1474053 -2165.8009 -2165.8009 -0.00039179311 -0.00083514086 1.0394245e-05 -0.00035063273 -2165.8009 0 Loop time of 1.28319 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.66318544 -2165.80088571 -2165.80088571 Force two-norm initial, final = 21.7284 5.95958e-06 Force max component initial, final = 21.3085 3.13325e-06 Final line search alpha, max atom move = 1 3.13325e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83733 | 0.83733 | 0.83733 | 0.0 | 65.25 Neigh | 0.29438 | 0.29438 | 0.29438 | 0.0 | 22.94 Comm | 0.054023 | 0.054023 | 0.054023 | 0.0 | 4.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.09653 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 355 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474053 -2164.257 -2164.257 2079.6515 -187.16278 229.38822 6196.7291 -2164.257 0 1474100 -2164.4075 -2164.4075 -41.490275 70.242732 -230.38391 35.670355 -2164.4075 0 1474200 -2164.414 -2164.414 -8.1334565 -3.4312843 -14.240062 -6.7290228 -2164.414 0 1474300 -2164.4143 -2164.4143 -15.639074 1.1410869 -26.096907 -21.961403 -2164.4143 0 1474400 -2164.4143 -2164.4143 1.0147976 3.2728246 0.2537439 -0.48217578 -2164.4143 0 1474500 -2164.4143 -2164.4143 -1.5977256 -0.74564843 -1.0073423 -3.040186 -2164.4143 0 1474600 -2164.4143 -2164.4143 -0.028578423 -0.043087245 -0.042769639 0.00012161458 -2164.4143 0 1474700 -2164.4143 -2164.4143 -0.046424254 -0.080691992 0.021981759 -0.080562531 -2164.4143 0 1474800 -2164.4143 -2164.4143 0.021856121 0.10080662 0.006137104 -0.041375356 -2164.4143 0 1474900 -2164.4143 -2164.4143 3.0183444e-05 2.6355956e-05 -1.2115208e-05 7.6309584e-05 -2164.4143 0 1475000 -2164.4143 -2164.4143 6.4948611e-05 2.7487924e-05 9.2670507e-05 7.4687401e-05 -2164.4143 0 1475100 -2164.4143 -2164.4143 9.8873653e-07 3.8170396e-07 1.5446658e-06 1.0398398e-06 -2164.4143 0 1475167 -2164.4143 -2164.4143 -2.9080698e-08 6.133761e-08 -5.752669e-08 -9.1053015e-08 -2164.4143 0 Loop time of 1.64483 on 1 procs for 1114 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 = -2164.25703015 -2164.4143004 -2164.4143004 Force two-norm initial, final = 23.7018 4.85952e-10 Force max component initial, final = 23.2456 3.41543e-10 Final line search alpha, max atom move = 1 3.41543e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 68.35 Neigh | 0.32348 | 0.32348 | 0.32348 | 0.0 | 19.67 Comm | 0.067634 | 0.067634 | 0.067634 | 0.0 | 4.11 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1283 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 397 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475167 -2162.9338 -2162.9338 2002.9328 -315.03167 254.68532 6069.1446 -2162.9338 0 1475200 -2163.0746 -2163.0746 55.138928 527.04032 394.79588 -756.41942 -2163.0746 0 1475300 -2163.0811 -2163.0811 -69.384001 104.13897 -219.90229 -92.388685 -2163.0811 0 1475400 -2163.0827 -2163.0827 -7.2312475 -30.512571 -1.5449825 10.363811 -2163.0827 0 1475500 -2163.0827 -2163.0827 0.94703633 1.2907274 0.33368765 1.2166939 -2163.0827 0 1475600 -2163.0828 -2163.0828 -3.0832294 2.9471866 -7.6982087 -4.4986661 -2163.0828 0 1475700 -2163.0828 -2163.0828 0.095299064 -0.1898573 0.35528875 0.12046574 -2163.0828 0 1475800 -2163.0828 -2163.0828 -0.17746438 -0.46803971 -0.20847373 0.14412028 -2163.0828 0 1475900 -2163.0828 -2163.0828 -0.0093535954 -0.0062193034 -0.010170879 -0.011670604 -2163.0828 0 1476000 -2163.0828 -2163.0828 -0.0029416369 -0.0008033911 -0.0067697776 -0.0012517422 -2163.0828 0 1476100 -2163.0828 -2163.0828 7.0523063e-05 -0.00024624608 -2.9087096e-05 0.00048690236 -2163.0828 0 1476104 -2163.0828 -2163.0828 3.8340502e-05 0.00035382756 0.0001328894 -0.00037169546 -2163.0828 0 Loop time of 1.48455 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.93378544 -2163.08276178 -2163.08276178 Force two-norm initial, final = 23.2402 1.9937e-06 Force max component initial, final = 22.7782 1.39496e-06 Final line search alpha, max atom move = 1 1.39496e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95718 | 0.95718 | 0.95718 | 0.0 | 64.48 Neigh | 0.35526 | 0.35526 | 0.35526 | 0.0 | 23.93 Comm | 0.062776 | 0.062776 | 0.062776 | 0.0 | 4.23 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1083 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 434 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476104 -2163.6141 -2163.6141 -735.69426 -160.24858 176.32557 -2223.1598 -2163.6141 0 1476200 -2163.6375 -2163.6375 5.5092358 -46.123358 18.293784 44.357282 -2163.6375 0 1476300 -2163.638 -2163.638 0.52162699 0.75422142 2.3351728 -1.5245133 -2163.638 0 1476400 -2163.638 -2163.638 5.7580213 0.97550631 12.834446 3.4641116 -2163.638 0 1476500 -2163.638 -2163.638 -0.18809336 -0.29549747 -0.11076666 -0.15801594 -2163.638 0 1476600 -2163.638 -2163.638 -0.083780815 -0.083209659 -0.084846027 -0.083286758 -2163.638 0 1476700 -2163.638 -2163.638 -0.054795322 -0.078204049 -0.013603437 -0.072578479 -2163.638 0 1476800 -2163.638 -2163.638 0.11331217 0.25114607 -0.081030943 0.16982139 -2163.638 0 1476900 -2163.638 -2163.638 0.004706787 0.13083637 0.0031000241 -0.11981603 -2163.638 0 1477000 -2163.638 -2163.638 -0.042792491 -0.054559227 0.00073822392 -0.07455647 -2163.638 0 1477100 -2163.638 -2163.638 0.031040152 0.066745006 0.086565432 -0.060189983 -2163.638 0 1477129 -2163.638 -2163.638 -0.017303859 -0.058853945 -0.049478256 0.056420625 -2163.638 0 Loop time of 1.50784 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.6141403 -2163.63800484 -2163.63800484 Force two-norm initial, final = 8.54223 0.000399451 Force max component initial, final = 8.34788 0.00022095 Final line search alpha, max atom move = 1 0.00022095 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 68.84 Neigh | 0.28928 | 0.28928 | 0.28928 | 0.0 | 19.18 Comm | 0.061648 | 0.061648 | 0.061648 | 0.0 | 4.09 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.1178 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 352 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477129 -2162.319 -2162.319 1820.6595 -395.34663 311.87028 5545.4548 -2162.319 0 1477200 -2162.4377 -2162.4377 220.80384 339.58329 560.33377 -237.50555 -2162.4377 0 1477300 -2162.4415 -2162.4415 -3.5929021 -14.431319 6.1176045 -2.4649919 -2162.4415 0 1477400 -2162.4416 -2162.4416 -1.5248333 1.9942324 -5.2536152 -1.3151171 -2162.4416 0 1477500 -2162.4416 -2162.4416 -0.46303274 0.24583095 0.87354093 -2.5084701 -2162.4416 0 1477600 -2162.4416 -2162.4416 0.2812292 0.31004595 0.24202008 0.29162157 -2162.4416 0 1477700 -2162.4416 -2162.4416 0.015603854 -0.34735695 -0.046379246 0.44054776 -2162.4416 0 1477800 -2162.4416 -2162.4416 0.094455767 0.13236245 0.069237313 0.081767536 -2162.4416 0 1477900 -2162.4416 -2162.4416 9.2028872e-05 -0.00016182501 0.0007042713 -0.00026635967 -2162.4416 0 1478000 -2162.4416 -2162.4416 3.7418903e-07 9.7146593e-07 -3.9327886e-08 1.9042905e-07 -2162.4416 0 1478038 -2162.4416 -2162.4416 3.55053e-08 3.5404529e-07 -1.3441366e-07 -1.1311573e-07 -2162.4416 0 Loop time of 1.42661 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.3189704 -2162.44163096 -2162.44163096 Force two-norm initial, final = 21.2663 1.74396e-09 Force max component initial, final = 20.8186 1.32987e-09 Final line search alpha, max atom move = 1 1.32987e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91817 | 0.91817 | 0.91817 | 0.0 | 64.36 Neigh | 0.34196 | 0.34196 | 0.34196 | 0.0 | 23.97 Comm | 0.060668 | 0.060668 | 0.060668 | 0.0 | 4.25 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1048 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 416 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478038 -2161.2978 -2161.2978 1578.7226 -407.89291 291.53267 4852.5281 -2161.2978 0 1478100 -2161.3891 -2161.3891 -4.1319444 -42.419595 24.590694 5.433067 -2161.3891 0 1478200 -2161.3936 -2161.3936 25.668278 107.1452 -58.360447 28.220086 -2161.3936 0 1478300 -2161.3938 -2161.3938 -2.233508 17.589406 -25.13673 0.84679929 -2161.3938 0 1478400 -2161.3938 -2161.3938 3.7716597 7.429643 0.59767064 3.2876655 -2161.3938 0 1478500 -2161.3938 -2161.3938 -0.45198714 -0.3079194 -0.42588263 -0.62215938 -2161.3938 0 1478600 -2161.3938 -2161.3938 -3.3108208 -3.1984209 -3.3401112 -3.3939304 -2161.3938 0 1478700 -2161.3938 -2161.3938 0.085335386 0.48471391 0.099347429 -0.32805518 -2161.3938 0 1478775 -2161.3938 -2161.3938 0.038372967 0.0057535203 0.094039151 0.015326229 -2161.3938 0 Loop time of 1.24104 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.29783348 -2161.39381776 -2161.39381776 Force two-norm initial, final = 18.6399 0.000496031 Force max component initial, final = 18.2255 0.000353329 Final line search alpha, max atom move = 1 0.000353329 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74187 | 0.74187 | 0.74187 | 0.0 | 59.78 Neigh | 0.35818 | 0.35818 | 0.35818 | 0.0 | 28.86 Comm | 0.054762 | 0.054762 | 0.054762 | 0.0 | 4.41 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.08541 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 437 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478775 -2160.4438 -2160.4438 1341.4643 -384.03756 242.02273 4166.4076 -2160.4438 0 1478800 -2160.5048 -2160.5048 234.43388 274.76969 126.66956 301.8624 -2160.5048 0 1478900 -2160.5131 -2160.5131 -8.139424 11.160297 24.368289 -59.946858 -2160.5131 0 1479000 -2160.5136 -2160.5136 -0.70470257 4.5160292 -13.223077 6.5929404 -2160.5136 0 1479100 -2160.5136 -2160.5136 -1.3064696 -1.4510882 -0.68622945 -1.782091 -2160.5136 0 1479200 -2160.5136 -2160.5136 -1.7624903 -0.71640315 -6.1502819 1.5792143 -2160.5136 0 1479300 -2160.5136 -2160.5136 -0.34905939 -0.37956493 -0.51820918 -0.14940405 -2160.5136 0 1479400 -2160.5136 -2160.5136 -0.3516034 -2.5513046 0.34830919 1.1481853 -2160.5136 0 1479500 -2160.5136 -2160.5136 -0.015478445 0.04859706 0.077437399 -0.17246979 -2160.5136 0 1479600 -2160.5136 -2160.5136 0.053206235 0.078843 0.028199389 0.052576316 -2160.5136 0 1479618 -2160.5136 -2160.5136 -0.095979445 -0.10357328 -0.057239062 -0.127126 -2160.5136 0 Loop time of 1.37275 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.44383903 -2160.51360947 -2160.51360947 Force two-norm initial, final = 16.0083 0.000668468 Force max component initial, final = 15.655 0.000477663 Final line search alpha, max atom move = 1 0.000477663 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 61.79 Neigh | 0.36757 | 0.36757 | 0.36757 | 0.0 | 26.78 Comm | 0.059111 | 0.059111 | 0.059111 | 0.0 | 4.31 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.09686 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 450 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479618 -2159.7583 -2159.7583 1065.9496 -326.30484 189.36362 3334.7899 -2159.7583 0 1479700 -2159.8032 -2159.8032 -223.15798 -195.1325 -429.78823 -44.553211 -2159.8032 0 1479800 -2159.8041 -2159.8041 -18.303935 -17.331145 -21.578945 -16.001715 -2159.8041 0 1479900 -2159.8041 -2159.8041 -0.11634342 0.39813447 0.058963033 -0.80612775 -2159.8041 0 1480000 -2159.8041 -2159.8041 0.093423498 1.3226252 -0.5187769 -0.52357778 -2159.8041 0 1480100 -2159.8041 -2159.8041 -0.2768792 -0.98692706 0.45895692 -0.30266744 -2159.8041 0 1480200 -2159.8041 -2159.8041 -2.8286455 -4.4630053 0.88275932 -4.9056905 -2159.8041 0 1480300 -2159.8041 -2159.8041 0.033768722 0.08667801 0.12072946 -0.10610131 -2159.8041 0 1480321 -2159.8041 -2159.8041 -0.022275144 -0.0078030601 -0.012872353 -0.046150021 -2159.8041 0 Loop time of 1.14527 on 1 procs for 703 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 = -2159.75831657 -2159.80409537 -2159.80409537 Force two-norm initial, final = 12.8233 0.000230956 Force max component initial, final = 12.5348 0.000173468 Final line search alpha, max atom move = 1 0.000173468 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70538 | 0.70538 | 0.70538 | 0.0 | 61.59 Neigh | 0.30915 | 0.30915 | 0.30915 | 0.0 | 26.99 Comm | 0.049538 | 0.049538 | 0.049538 | 0.0 | 4.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.08039 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 377 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480321 -2159.238 -2159.238 805.96032 -255.17125 139.00176 2534.0504 -2159.238 0 1480400 -2159.2643 -2159.2643 -14.970674 -11.379736 -2.4005033 -31.131783 -2159.2643 0 1480500 -2159.2647 -2159.2647 1.4131726 -23.282567 28.329722 -0.80763718 -2159.2647 0 1480600 -2159.2648 -2159.2648 -1.013324 -2.2795108 -0.18689721 -0.57356396 -2159.2648 0 1480700 -2159.2648 -2159.2648 -2.7804076 -0.442449 -0.94001208 -6.9587618 -2159.2648 0 1480800 -2159.2648 -2159.2648 1.6117901 2.4823664 -1.2587319 3.6117358 -2159.2648 0 1480892 -2159.2648 -2159.2648 -0.010277518 -0.015435734 0.013469935 -0.028866755 -2159.2648 0 Loop time of 1.05121 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.23804837 -2159.26480166 -2159.26480166 Force two-norm initial, final = 9.74639 0.000364729 Force max component initial, final = 9.52779 0.000108536 Final line search alpha, max atom move = 1 0.000108536 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 57.12 Neigh | 0.33598 | 0.33598 | 0.33598 | 0.0 | 31.96 Comm | 0.046469 | 0.046469 | 0.046469 | 0.0 | 4.42 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.0677 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 408 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480892 -2158.8802 -2158.8802 537.86113 -215.16375 94.44822 1734.2989 -2158.8802 0 1480900 -2158.8887 -2158.8887 -64.188634 -40.530397 -41.369626 -110.66588 -2158.8887 0 1481000 -2158.8927 -2158.8927 51.007134 21.012985 47.776259 84.232156 -2158.8927 0 1481100 -2158.8929 -2158.8929 -1.2648555 -3.1251161 -3.4061913 2.7367411 -2158.8929 0 1481200 -2158.8929 -2158.8929 -0.049029999 0.89452788 -3.142667 2.1010491 -2158.8929 0 1481245 -2158.8929 -2158.8929 -0.23789603 0.023506686 -0.41387861 -0.32331617 -2158.8929 0 Loop time of 0.634199 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 = -2158.88017219 -2158.89292989 -2158.89292989 Force two-norm initial, final = 6.68792 0.00218004 Force max component initial, final = 6.5223 0.00155672 Final line search alpha, max atom move = 1 0.00155672 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35578 | 0.35578 | 0.35578 | 0.0 | 56.10 Neigh | 0.20806 | 0.20806 | 0.20806 | 0.0 | 32.81 Comm | 0.02877 | 0.02877 | 0.02877 | 0.0 | 4.54 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.05 Other | | 0.04119 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 252 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481245 -2158.6813 -2158.6813 328.72312 -70.946298 63.792398 993.32325 -2158.6813 0 1481300 -2158.6852 -2158.6852 5.8213947 -12.846466 -0.6584706 30.969121 -2158.6852 0 1481400 -2158.6854 -2158.6854 -3.9700934 -21.076545 0.67691613 8.489349 -2158.6854 0 1481500 -2158.6854 -2158.6854 -0.45659529 -0.48238475 -1.0601201 0.17271901 -2158.6854 0 1481600 -2158.6854 -2158.6854 -1.2095303 -0.49396198 -2.1167645 -1.0178643 -2158.6854 0 1481700 -2158.6854 -2158.6854 -0.057602902 -0.056081316 0.039673933 -0.15640132 -2158.6854 0 1481800 -2158.6854 -2158.6854 -0.068234755 -0.043164704 -0.10213208 -0.05940748 -2158.6854 0 1481900 -2158.6854 -2158.6854 -0.035856898 0.00064967246 -0.072529765 -0.035690601 -2158.6854 0 1482000 -2158.6854 -2158.6854 0.00042120508 0.0066844862 0.00089520262 -0.0063160736 -2158.6854 0 1482100 -2158.6854 -2158.6854 2.6464486e-05 3.139766e-05 2.7363695e-05 2.0632104e-05 -2158.6854 0 1482101 -2158.6854 -2158.6854 -2.4872202e-05 -4.0384255e-05 -0.00013182789 9.7595544e-05 -2158.6854 0 Loop time of 1.22457 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.68132527 -2158.68542559 -2158.68542559 Force two-norm initial, final = 3.81099 6.66057e-07 Force max component initial, final = 3.73625 4.95896e-07 Final line search alpha, max atom move = 1 4.95896e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86448 | 0.86448 | 0.86448 | 0.0 | 70.59 Neigh | 0.2112 | 0.2112 | 0.2112 | 0.0 | 17.25 Comm | 0.049606 | 0.049606 | 0.049606 | 0.0 | 4.05 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.09831 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482101 -2158.6397 -2158.6397 57.512284 -27.187542 8.0688071 191.65559 -2158.6397 0 1482200 -2158.6398 -2158.6398 -2.8853192 -4.552605 -2.4553015 -1.6480512 -2158.6398 0 1482300 -2158.6398 -2158.6398 -0.0035121293 0.013341923 0.022306056 -0.046184367 -2158.6398 0 1482400 -2158.6398 -2158.6398 -0.26986126 -0.24049966 -0.44544455 -0.12363955 -2158.6398 0 1482500 -2158.6398 -2158.6398 0.047374023 -0.012733459 0.13797369 0.016881835 -2158.6398 0 1482554 -2158.6398 -2158.6398 0.027023919 0.021644591 -0.0079918272 0.067418994 -2158.6398 0 Loop time of 0.636421 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.63966537 -2158.6398496 -2158.6398496 Force two-norm initial, final = 0.742682 0.00027891 Force max component initial, final = 0.720955 0.000253611 Final line search alpha, max atom move = 1 0.000253611 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 71.85 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 15.94 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 3.97 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.06 Other | | 0.05197 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482554 -2158.7555 -2158.7555 -151.83677 75.160618 -19.095033 -511.5759 -2158.7555 0 1482600 -2158.7566 -2158.7566 -3.6825316 38.894544 -38.392347 -11.549792 -2158.7566 0 1482700 -2158.7567 -2158.7567 -2.1665802 -3.5303233 -4.7097206 1.7403032 -2158.7567 0 1482800 -2158.7567 -2158.7567 -0.39987755 0.11524405 1.3643001 -2.6791768 -2158.7567 0 1482900 -2158.7567 -2158.7567 0.17712757 0.50876184 0.33728993 -0.31466908 -2158.7567 0 1483000 -2158.7567 -2158.7567 0.055857217 0.039608571 -0.00038671878 0.1283498 -2158.7567 0 1483100 -2158.7567 -2158.7567 0.035223069 -0.049914643 0.046955672 0.10862818 -2158.7567 0 1483200 -2158.7567 -2158.7567 0.042577002 0.0088525758 0.037344501 0.08153393 -2158.7567 0 1483300 -2158.7567 -2158.7567 -0.00049306179 -0.044206442 0.020147 0.022580256 -2158.7567 0 1483400 -2158.7567 -2158.7567 -0.0060521735 0.018737392 -0.02250412 -0.014389792 -2158.7567 0 1483441 -2158.7567 -2158.7567 0.0004308787 0.0026220198 -0.0019281018 0.00059871817 -2158.7567 0 Loop time of 1.18695 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.75552789 -2158.75671378 -2158.75671378 Force two-norm initial, final = 1.97801 3.72334e-05 Force max component initial, final = 1.92444 9.86296e-06 Final line search alpha, max atom move = 1 9.86296e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89751 | 0.89751 | 0.89751 | 0.0 | 75.62 Neigh | 0.14133 | 0.14133 | 0.14133 | 0.0 | 11.91 Comm | 0.045712 | 0.045712 | 0.045712 | 0.0 | 3.85 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1015 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 170 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483441 -2159.029 -2159.029 -387.86241 142.14065 -68.336807 -1237.3911 -2159.029 0 1483500 -2159.0357 -2159.0357 -42.248317 2.1217037 -40.70081 -88.165846 -2159.0357 0 1483600 -2159.0359 -2159.0359 6.0964355 8.8707297 5.7425094 3.6760673 -2159.0359 0 1483700 -2159.0359 -2159.0359 -5.3872899 -11.11065 -1.7650959 -3.286124 -2159.0359 0 1483800 -2159.0359 -2159.0359 0.65626817 2.4473835 -1.1078184 0.62923937 -2159.0359 0 1483900 -2159.0359 -2159.0359 -0.012894715 0.0082580026 0.0025332246 -0.049475372 -2159.0359 0 1484000 -2159.0359 -2159.0359 -0.016594689 0.0069557682 0.0065134221 -0.063253256 -2159.0359 0 1484100 -2159.0359 -2159.0359 0.0019613532 0.00082666573 0.0013588635 0.0036985303 -2159.0359 0 1484200 -2159.0359 -2159.0359 -1.586451e-06 0.00014535211 -0.00018950155 3.9390086e-05 -2159.0359 0 1484227 -2159.0359 -2159.0359 -2.783492e-07 -2.6737936e-08 -1.3319357e-06 5.2362609e-07 -2159.0359 0 Loop time of 1.1567 on 1 procs for 786 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 = -2159.02896359 -2159.03589197 -2159.03589197 Force two-norm initial, final = 4.76657 5.4078e-09 Force max component initial, final = 4.65458 5.00968e-09 Final line search alpha, max atom move = 1 5.00968e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79424 | 0.79424 | 0.79424 | 0.0 | 68.66 Neigh | 0.22385 | 0.22385 | 0.22385 | 0.0 | 19.35 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 4.08 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.09051 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 270 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484227 -2159.4625 -2159.4625 -609.88554 204.23222 -101.50423 -1932.3846 -2159.4625 0 1484300 -2159.4791 -2159.4791 -8.9572599 6.8509459 46.080381 -79.803106 -2159.4791 0 1484400 -2159.4797 -2159.4797 3.5414688 1.5082044 5.3592786 3.7569234 -2159.4797 0 1484500 -2159.4797 -2159.4797 0.38039492 0.21296724 0.49899679 0.42922072 -2159.4797 0 1484600 -2159.4797 -2159.4797 -0.019161463 0.27488075 -0.23905564 -0.093309491 -2159.4797 0 1484700 -2159.4797 -2159.4797 0.61363573 1.7582952 0.12592735 -0.043315396 -2159.4797 0 1484800 -2159.4797 -2159.4797 0.13872205 0.57092131 0.065978112 -0.22073326 -2159.4797 0 1484900 -2159.4797 -2159.4797 -0.035032415 -0.055216774 0.058137874 -0.10801834 -2159.4797 0 1485000 -2159.4797 -2159.4797 0.0018286029 -0.0081960291 -0.023275259 0.036957096 -2159.4797 0 1485100 -2159.4797 -2159.4797 8.9409753e-05 -0.00052863371 0.00026451405 0.00053234892 -2159.4797 0 1485200 -2159.4797 -2159.4797 1.4806531e-05 1.6685329e-06 1.7425497e-05 2.5325564e-05 -2159.4797 0 1485300 -2159.4797 -2159.4797 1.6969362e-08 1.4265848e-07 -8.488873e-08 -6.8616597e-09 -2159.4797 0 1485395 -2159.4797 -2159.4797 -9.2281947e-09 -4.1040271e-08 -2.8946403e-09 1.6250327e-08 -2159.4797 0 Loop time of 1.65714 on 1 procs for 1168 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.46245642 -2159.47970545 -2159.47970545 Force two-norm initial, final = 7.43548 2.08331e-10 Force max component initial, final = 7.26801 1.54327e-10 Final line search alpha, max atom move = 1 1.54327e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 71.25 Neigh | 0.27731 | 0.27731 | 0.27731 | 0.0 | 16.73 Comm | 0.065708 | 0.065708 | 0.065708 | 0.0 | 3.97 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1322 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 334 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485395 -2160.0597 -2160.0597 -836.75938 243.06458 -146.54816 -2606.7946 -2160.0597 0 1485400 -2160.0806 -2160.0806 -405.39678 159.4818 71.56719 -1447.2393 -2160.0806 0 1485500 -2160.0915 -2160.0915 5.4768325 -8.7342427 24.510762 0.65397793 -2160.0915 0 1485600 -2160.0918 -2160.0918 -5.4217181 -13.198381 4.1354738 -7.2022466 -2160.0918 0 1485700 -2160.0918 -2160.0918 -0.69620319 -0.51130901 0.65394454 -2.2312451 -2160.0918 0 1485800 -2160.0918 -2160.0918 0.12400177 -1.4037643 1.6062938 0.16947576 -2160.0918 0 1485900 -2160.0918 -2160.0918 0.24318185 0.31041202 0.20214517 0.21698837 -2160.0918 0 1486000 -2160.0918 -2160.0918 -0.33028488 -0.18739066 -0.62580401 -0.17765996 -2160.0918 0 1486100 -2160.0918 -2160.0918 -0.44903221 0.42889922 -1.0242138 -0.75178207 -2160.0918 0 1486200 -2160.0918 -2160.0918 -0.088878545 0.050607204 -0.056375906 -0.26086693 -2160.0918 0 1486300 -2160.0918 -2160.0918 -0.036770869 -0.014248343 -0.02973999 -0.066324275 -2160.0918 0 1486400 -2160.0918 -2160.0918 -0.00041197871 0.0011375769 0.00013415191 -0.0025076649 -2160.0918 0 1486500 -2160.0918 -2160.0918 -7.638835e-08 -2.568627e-05 2.2587688e-05 2.8694172e-06 -2160.0918 0 1486540 -2160.0918 -2160.0918 2.0573772e-08 -4.240429e-08 4.4064866e-08 6.006074e-08 -2160.0918 0 Loop time of 1.6361 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.05974154 -2160.09180005 -2160.09180005 Force two-norm initial, final = 10.0202 1.94606e-09 Force max component initial, final = 9.80272 4.07594e-10 Final line search alpha, max atom move = 1 4.07594e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 70.85 Neigh | 0.28032 | 0.28032 | 0.28032 | 0.0 | 17.13 Comm | 0.065223 | 0.065223 | 0.065223 | 0.0 | 3.99 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.06 Other | | 0.1301 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 336 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486540 -2160.824 -2160.824 -1057.3124 295.09395 -198.11581 -3268.9154 -2160.824 0 1486600 -2160.8733 -2160.8733 23.11406 174.76613 93.998196 -199.42215 -2160.8733 0 1486700 -2160.8751 -2160.8751 -3.1288374 -6.355683 -0.9876406 -2.0431888 -2160.8751 0 1486800 -2160.8751 -2160.8751 -5.4769791 -14.753831 -7.6975471 6.0204408 -2160.8751 0 1486900 -2160.8751 -2160.8751 -0.054475596 0.46498054 -0.76523698 0.13682965 -2160.8751 0 1487000 -2160.8751 -2160.8751 -1.2016292 -1.9317843 -0.30295271 -1.3701507 -2160.8751 0 1487100 -2160.8751 -2160.8751 0.17058141 0.26322041 0.097748695 0.15077512 -2160.8751 0 1487200 -2160.8751 -2160.8751 -0.014994754 -0.0045405164 -0.059428251 0.018984507 -2160.8751 0 1487300 -2160.8751 -2160.8751 -0.079272776 -0.12134889 -0.094828315 -0.021641123 -2160.8751 0 1487400 -2160.8751 -2160.8751 -0.00023166616 -0.00011593581 0.00081435751 -0.0013934202 -2160.8751 0 1487500 -2160.8751 -2160.8751 -9.829139e-05 0.00022963764 6.6374559e-05 -0.00059088636 -2160.8751 0 1487600 -2160.8751 -2160.8751 -1.7957041e-06 -3.1897037e-05 -0.00014297184 0.00016948176 -2160.8751 0 1487700 -2160.8751 -2160.8751 -3.0613958e-08 1.070265e-08 -2.0221445e-07 9.9669925e-08 -2160.8751 0 1487766 -2160.8751 -2160.8751 2.9436926e-09 4.8556018e-09 6.6760705e-09 -2.7005944e-09 -2160.8751 0 Loop time of 1.7196 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.82403669 -2160.8751404 -2160.8751404 Force two-norm initial, final = 12.5623 4.1193e-11 Force max component initial, final = 12.2894 2.50912e-11 Final line search alpha, max atom move = 1 2.50912e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 72.25 Neigh | 0.26752 | 0.26752 | 0.26752 | 0.0 | 15.56 Comm | 0.068159 | 0.068159 | 0.068159 | 0.0 | 3.96 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1403 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 320 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487766 -2161.7556 -2161.7556 -1262.1183 313.4005 -225.95009 -3873.8052 -2161.7556 0 1487800 -2161.8216 -2161.8216 -71.261686 -163.37926 -139.81344 89.407638 -2161.8216 0 1487900 -2161.8284 -2161.8284 -10.548244 -79.153787 93.502609 -45.993553 -2161.8284 0 1488000 -2161.8289 -2161.8289 47.232867 47.06241 44.803037 49.833155 -2161.8289 0 1488100 -2161.829 -2161.829 0.65852335 0.60970462 0.29689306 1.0689724 -2161.829 0 1488200 -2161.829 -2161.829 -0.22925256 -0.81463854 1.1486284 -1.0217475 -2161.829 0 1488300 -2161.829 -2161.829 0.29087674 -0.30084909 0.16584724 1.0076321 -2161.829 0 1488400 -2161.829 -2161.829 0.30142585 0.90438844 0.14157295 -0.14168385 -2161.829 0 1488500 -2161.829 -2161.829 -0.0041946527 -0.019996041 0.030355181 -0.022943098 -2161.829 0 1488600 -2161.829 -2161.829 0.014351316 -0.011489835 0.0090036834 0.045540099 -2161.829 0 1488700 -2161.829 -2161.829 0.0077819677 0.011188131 -0.0033578569 0.015515629 -2161.829 0 1488799 -2161.829 -2161.829 -0.003397964 -0.0043009077 -0.0012656635 -0.0046273208 -2161.829 0 Loop time of 1.59378 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.75558688 -2161.8289822 -2161.8289822 Force two-norm initial, final = 14.8721 2.87054e-05 Force max component initial, final = 14.5587 1.73909e-05 Final line search alpha, max atom move = 1 1.73909e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 65.72 Neigh | 0.35872 | 0.35872 | 0.35872 | 0.0 | 22.51 Comm | 0.066613 | 0.066613 | 0.066613 | 0.0 | 4.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.06 Other | | 0.1198 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 430 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488799 -2162.847 -2162.847 -1427.292 335.16562 -255.37986 -4361.6616 -2162.847 0 1488800 -2162.851 -2162.851 592.44631 1049.3121 808.97249 -80.94571 -2162.851 0 1488900 -2162.9415 -2162.9415 -26.344676 -74.25519 73.359951 -78.138788 -2162.9415 0 1489000 -2162.9428 -2162.9428 7.8530158 -2.4505625 18.163171 7.8464392 -2162.9428 0 1489100 -2162.9428 -2162.9428 0.60454236 0.66046908 0.55216774 0.60099028 -2162.9428 0 1489200 -2162.9428 -2162.9428 1.646253 -0.22136864 7.5122332 -2.3521055 -2162.9428 0 1489300 -2162.9428 -2162.9428 0.15470934 0.038624719 0.29672034 0.12878296 -2162.9428 0 1489400 -2162.9428 -2162.9428 0.0032937289 -0.058134243 0.11149073 -0.043475298 -2162.9428 0 1489500 -2162.9428 -2162.9428 -0.0030441988 0.10850161 -0.082960317 -0.034673891 -2162.9428 0 1489600 -2162.9428 -2162.9428 -0.036255569 0.012248535 -0.02216196 -0.098853283 -2162.9428 0 1489700 -2162.9428 -2162.9428 -0.038864454 -0.039122395 -0.0033432355 -0.07412773 -2162.9428 0 1489800 -2162.9428 -2162.9428 -0.026920315 -0.052848948 -0.025138148 -0.0027738491 -2162.9428 0 1489874 -2162.9428 -2162.9428 -0.003008364 0.0060116031 -0.0060088776 -0.0090278174 -2162.9428 0 Loop time of 1.56503 on 1 procs for 1075 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 = -2162.84700642 -2162.94284242 -2162.94284242 Force two-norm initial, final = 16.7427 6.3875e-05 Force max component initial, final = 16.3859 3.39164e-05 Final line search alpha, max atom move = 1 3.39164e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 69.54 Neigh | 0.28873 | 0.28873 | 0.28873 | 0.0 | 18.45 Comm | 0.063419 | 0.063419 | 0.063419 | 0.0 | 4.05 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1234 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 346 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489874 -2164.0734 -2164.0734 -1580.0473 309.57446 -262.59099 -4787.1252 -2164.0734 0 1489900 -2164.1748 -2164.1748 -143.33835 -14.469889 -576.07905 160.53389 -2164.1748 0 1490000 -2164.1886 -2164.1886 97.612998 116.92218 -75.170926 251.08774 -2164.1886 0 1490100 -2164.1896 -2164.1896 -1.3905778 -2.7474966 -1.188864 -0.23537272 -2164.1896 0 1490200 -2164.1896 -2164.1896 3.5990464 5.8568568 3.4835637 1.4567188 -2164.1896 0 1490300 -2164.1896 -2164.1896 0.15037306 0.2406879 0.053910874 0.15652042 -2164.1896 0 1490400 -2164.1896 -2164.1896 -0.46628105 -0.96945536 -0.76324212 0.33385431 -2164.1896 0 1490500 -2164.1896 -2164.1896 -0.013875468 0.011059921 0.025630819 -0.078317143 -2164.1896 0 1490508 -2164.1896 -2164.1896 -0.0031950316 -0.0059596302 -0.0054019077 0.001776443 -2164.1896 0 Loop time of 1.13417 on 1 procs for 634 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 = -2164.07336886 -2164.1896184 -2164.1896184 Force two-norm initial, final = 18.3503 6.02612e-05 Force max component initial, final = 17.9765 2.23668e-05 Final line search alpha, max atom move = 1 2.23668e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64113 | 0.64113 | 0.64113 | 0.0 | 56.53 Neigh | 0.36717 | 0.36717 | 0.36717 | 0.0 | 32.37 Comm | 0.051214 | 0.051214 | 0.051214 | 0.0 | 4.52 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.07389 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 442 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490508 -2165.3838 -2165.3838 -1605.8397 284.56352 -247.53883 -4854.5437 -2165.3838 0 1490600 -2165.5076 -2165.5076 27.140162 41.918942 34.280862 5.2206818 -2165.5076 0 1490700 -2165.509 -2165.509 0.41240732 -2.5637907 4.4396657 -0.63865308 -2165.509 0 1490800 -2165.509 -2165.509 -1.4952061 0.19599691 -0.554002 -4.1276131 -2165.509 0 1490900 -2165.509 -2165.509 0.20538991 0.6127278 0.5681104 -0.56466847 -2165.509 0 1491000 -2165.509 -2165.509 -0.14596053 -0.022871723 -0.92772065 0.5127108 -2165.509 0 1491100 -2165.509 -2165.509 -0.41905112 0.043083606 -0.27993223 -1.0203047 -2165.509 0 1491200 -2165.509 -2165.509 -0.17547011 -0.28243678 -0.18121825 -0.062755303 -2165.509 0 1491300 -2165.509 -2165.509 0.017300332 0.065833724 -0.028617494 0.014684765 -2165.509 0 1491398 -2165.509 -2165.509 -0.0042544754 -0.0020017258 -0.0059616942 -0.0048000061 -2165.509 0 Loop time of 1.36138 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.38382371 -2165.5090091 -2165.5090091 Force two-norm initial, final = 18.6084 3.53471e-05 Force max component initial, final = 18.2211 2.23676e-05 Final line search alpha, max atom move = 1 2.23676e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90195 | 0.90195 | 0.90195 | 0.0 | 66.25 Neigh | 0.29924 | 0.29924 | 0.29924 | 0.0 | 21.98 Comm | 0.056824 | 0.056824 | 0.056824 | 0.0 | 4.17 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.1024 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 360 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491398 -2166.68 -2166.68 -1554.8564 189.92752 -194.76846 -4659.7282 -2166.68 0 1491400 -2166.6852 -2166.6852 -449.09444 -600.54735 -611.25083 -135.48515 -2166.6852 0 1491500 -2166.7927 -2166.7927 -49.346146 -33.903503 -63.083156 -51.05178 -2166.7927 0 1491600 -2166.796 -2166.796 -36.637663 -57.037633 21.896516 -74.771871 -2166.796 0 1491700 -2166.7961 -2166.7961 -6.3883589 -9.7396214 -5.3659338 -4.0595216 -2166.7961 0 1491800 -2166.7961 -2166.7961 3.894998 6.8481943 -0.7238102 5.5606099 -2166.7961 0 1491900 -2166.7961 -2166.7961 0.25256621 0.44023091 0.11937182 0.19809589 -2166.7961 0 1492000 -2166.7961 -2166.7961 0.40491124 0.35951082 0.45354927 0.40167363 -2166.7961 0 1492100 -2166.7961 -2166.7961 -0.0028971813 -0.0037259269 -0.0077714965 0.0028058796 -2166.7961 0 1492200 -2166.7961 -2166.7961 -5.935076e-05 0.000175313 -0.00012890517 -0.00022446011 -2166.7961 0 1492222 -2166.7961 -2166.7961 1.9165361e-05 2.7966763e-05 3.6920389e-05 -7.3910705e-06 -2166.7961 0 Loop time of 1.36895 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.67997629 -2166.79611563 -2166.79611563 Force two-norm initial, final = 17.8376 2.40448e-07 Force max component initial, final = 17.4817 1.3846e-07 Final line search alpha, max atom move = 1 1.3846e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83575 | 0.83575 | 0.83575 | 0.0 | 61.05 Neigh | 0.37652 | 0.37652 | 0.37652 | 0.0 | 27.50 Comm | 0.059649 | 0.059649 | 0.059649 | 0.0 | 4.36 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.09604 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 452 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492222 -2167.8063 -2167.8063 -1371.6197 31.782773 -146.20567 -4000.4362 -2167.8063 0 1492300 -2167.8883 -2167.8883 -37.595176 -76.943983 -17.513174 -18.328371 -2167.8883 0 1492400 -2167.8899 -2167.8899 7.6488329 0.57221564 11.790576 10.583707 -2167.8899 0 1492500 -2167.89 -2167.89 11.260916 11.442185 17.219766 5.1207962 -2167.89 0 1492600 -2167.89 -2167.89 -5.2877806 -7.5881524 -3.5471909 -4.7279985 -2167.89 0 1492700 -2167.89 -2167.89 0.3164919 0.69769115 0.94069342 -0.68890889 -2167.89 0 1492800 -2167.89 -2167.89 -0.34673187 -0.12221297 -0.95228254 0.034299908 -2167.89 0 1492900 -2167.89 -2167.89 0.073883332 -0.1267018 0.05569987 0.29265193 -2167.89 0 1493000 -2167.89 -2167.89 -0.037209218 -0.012736732 -0.062387957 -0.036502965 -2167.89 0 1493100 -2167.89 -2167.89 -0.012587188 -0.013139121 0.017670755 -0.042293197 -2167.89 0 1493108 -2167.89 -2167.89 0.001443198 -0.029020256 0.0040844245 0.029265426 -2167.89 0 Loop time of 1.36555 on 1 procs for 886 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 = -2167.80631709 -2167.89004584 -2167.89004584 Force two-norm initial, final = 15.291 0.000201996 Force max component initial, final = 15.0018 0.000109754 Final line search alpha, max atom move = 1 0.000109754 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89458 | 0.89458 | 0.89458 | 0.0 | 65.51 Neigh | 0.31116 | 0.31116 | 0.31116 | 0.0 | 22.79 Comm | 0.056504 | 0.056504 | 0.056504 | 0.0 | 4.14 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.1023 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 376 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493108 -2168.5636 -2168.5636 -884.79736 -89.040784 13.31504 -2578.6663 -2168.5636 0 1493200 -2168.5976 -2168.5976 -57.651651 42.45523 -103.63497 -111.77521 -2168.5976 0 1493300 -2168.5984 -2168.5984 93.464335 28.551779 67.605657 184.23557 -2168.5984 0 1493400 -2168.5984 -2168.5984 1.8309775 -0.82424558 -3.3250084 9.6421866 -2168.5984 0 1493500 -2168.5985 -2168.5985 0.48135011 1.0341441 -0.19925064 0.60915684 -2168.5985 0 1493600 -2168.5985 -2168.5985 -1.0321225 -2.3697013 0.2915735 -1.0182396 -2168.5985 0 1493700 -2168.5985 -2168.5985 0.3596133 0.27551186 0.36761722 0.43571082 -2168.5985 0 1493800 -2168.5985 -2168.5985 -0.009495121 -0.017565881 -0.06013971 0.049220228 -2168.5985 0 1493900 -2168.5985 -2168.5985 0.0034917003 0.0011598188 -0.00031310145 0.0096283834 -2168.5985 0 1494000 -2168.5985 -2168.5985 -0.0025308025 -0.0052929401 -0.005072406 0.0027729385 -2168.5985 0 1494076 -2168.5985 -2168.5985 8.2936872e-05 0.00011052738 0.00013146439 6.8188437e-06 -2168.5985 0 Loop time of 1.52895 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.56359297 -2168.59845589 -2168.59845589 Force two-norm initial, final = 9.8608 1.53443e-06 Force max component initial, final = 9.66657 4.92711e-07 Final line search alpha, max atom move = 1 4.92711e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97758 | 0.97758 | 0.97758 | 0.0 | 63.94 Neigh | 0.37569 | 0.37569 | 0.37569 | 0.0 | 24.57 Comm | 0.064043 | 0.064043 | 0.064043 | 0.0 | 4.19 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1106 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 454 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494076 -2168.7703 -2168.7703 -234.1511 -264.7696 205.02884 -642.71252 -2168.7703 0 1494100 -2168.7722 -2168.7722 -197.7016 -97.099862 -267.98897 -228.01597 -2168.7722 0 1494200 -2168.7724 -2168.7724 -21.874937 -19.309735 -34.733447 -11.581628 -2168.7724 0 1494300 -2168.7724 -2168.7724 -1.0550982 0.68716503 -1.4391523 -2.4133073 -2168.7724 0 1494400 -2168.7724 -2168.7724 -0.035723362 -0.72652388 -0.19570626 0.81506005 -2168.7724 0 1494500 -2168.7724 -2168.7724 -0.010351314 0.0049655686 -0.032334009 -0.003685503 -2168.7724 0 1494521 -2168.7724 -2168.7724 0.047229294 0.24579478 0.008572205 -0.1126791 -2168.7724 0 Loop time of 0.724505 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.77033216 -2168.77244074 -2168.77244074 Force two-norm initial, final = 2.75859 0.00103391 Force max component initial, final = 2.40878 0.000921169 Final line search alpha, max atom move = 1 0.000921169 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44871 | 0.44871 | 0.44871 | 0.0 | 61.93 Neigh | 0.19315 | 0.19315 | 0.19315 | 0.0 | 26.66 Comm | 0.031137 | 0.031137 | 0.031137 | 0.0 | 4.30 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.06 Other | | 0.05099 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 234 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494521 -2168.3823 -2168.3823 471.90331 -458.5065 408.17311 1466.0433 -2168.3823 0 1494600 -2168.3926 -2168.3926 -12.54152 3.7753122 -42.256259 0.85638805 -2168.3926 0 1494700 -2168.393 -2168.393 16.264061 15.107467 9.6891765 23.995541 -2168.393 0 1494800 -2168.393 -2168.393 0.48693183 -0.26935494 0.67451974 1.0556307 -2168.393 0 1494900 -2168.393 -2168.393 -0.015312066 0.79627448 -1.5617434 0.71953273 -2168.393 0 1495000 -2168.393 -2168.393 -0.056240383 0.28202374 -0.15643863 -0.29430626 -2168.393 0 1495100 -2168.393 -2168.393 0.015568051 0.027524464 -0.34663707 0.36581676 -2168.393 0 1495164 -2168.393 -2168.393 -0.008778988 -0.049563014 -0.012935246 0.036161296 -2168.393 0 Loop time of 1.00609 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.38226162 -2168.3929878 -2168.3929878 Force two-norm initial, final = 6.05975 0.000272117 Force max component initial, final = 5.49419 0.000185785 Final line search alpha, max atom move = 1 0.000185785 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66121 | 0.66121 | 0.66121 | 0.0 | 65.72 Neigh | 0.22909 | 0.22909 | 0.22909 | 0.0 | 22.77 Comm | 0.041261 | 0.041261 | 0.041261 | 0.0 | 4.10 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.07387 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 275 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495164 -2167.534 -2167.534 1117.919 -525.55176 579.78714 3299.5217 -2167.534 0 1495200 -2167.5795 -2167.5795 -166.82457 -348.79091 -354.36437 202.68158 -2167.5795 0 1495300 -2167.5839 -2167.5839 6.6523243 11.868815 2.2260125 5.862145 -2167.5839 0 1495400 -2167.584 -2167.584 -5.9632497 2.0023434 -17.827046 -2.0650461 -2167.584 0 1495500 -2167.584 -2167.584 0.32710461 0.015961049 0.99430284 -0.028950064 -2167.584 0 1495600 -2167.584 -2167.584 0.23036767 1.3201637 -0.33575001 -0.29331065 -2167.584 0 1495700 -2167.584 -2167.584 0.013091883 0.10190915 0.16649407 -0.22912757 -2167.584 0 1495800 -2167.584 -2167.584 -0.38288386 0.64110625 -0.65966544 -1.1300924 -2167.584 0 1495900 -2167.584 -2167.584 -0.0010837857 -0.014513163 -0.0031715648 0.01443337 -2167.584 0 1496000 -2167.584 -2167.584 0.00080492452 0.0076417242 0.0019267087 -0.0071536593 -2167.584 0 1496100 -2167.584 -2167.584 0.0043847908 -0.0013106576 -0.00044519817 0.014910228 -2167.584 0 1496200 -2167.584 -2167.584 0.0061920543 -0.0013290707 -0.00031810575 0.020223339 -2167.584 0 1496300 -2167.584 -2167.584 0.00022704943 0.00061670037 0.0057854883 -0.0057210404 -2167.584 0 1496400 -2167.584 -2167.584 0.0031160422 0.0051035965 0.003549462 0.00069506804 -2167.584 0 1496415 -2167.584 -2167.584 -0.0011867076 0.00031436795 -0.00062970821 -0.0032447826 -2167.584 0 Loop time of 1.82392 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.53402167 -2167.58396764 -2167.58396764 Force two-norm initial, final = 12.946 1.26449e-05 Force max component initial, final = 12.3668 1.21608e-05 Final line search alpha, max atom move = 1 1.21608e-05 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 69.47 Neigh | 0.33757 | 0.33757 | 0.33757 | 0.0 | 18.51 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 4.05 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.06 Other | | 0.144 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 407 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496415 -2166.4447 -2166.4447 1511.3015 -574.07713 640.14235 4467.8394 -2166.4447 0 1496500 -2166.5293 -2166.5293 -4.8517781 234.65196 71.952615 -321.15991 -2166.5293 0 1496600 -2166.5313 -2166.5313 -4.8541911 -6.4891216 -6.3660898 -1.7073618 -2166.5313 0 1496700 -2166.5313 -2166.5313 -3.0880456 -1.0927032 -3.3017412 -4.8696922 -2166.5313 0 1496800 -2166.5313 -2166.5313 -0.31255798 -0.088313401 -0.094968303 -0.75439223 -2166.5313 0 1496900 -2166.5313 -2166.5313 0.045615815 -0.054525178 -0.49066401 0.68203663 -2166.5313 0 1497000 -2166.5313 -2166.5313 -0.49635329 -0.32291496 -0.88209611 -0.28404881 -2166.5313 0 1497100 -2166.5313 -2166.5313 0.11936302 -0.062164333 0.61479156 -0.19453816 -2166.5313 0 1497199 -2166.5313 -2166.5313 0.031249211 -0.082750324 0.21517054 -0.03867258 -2166.5313 0 Loop time of 1.28834 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.44468135 -2166.53134694 -2166.53134694 Force two-norm initial, final = 17.3698 0.00103886 Force max component initial, final = 16.75 0.000806894 Final line search alpha, max atom move = 1 0.000806894 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79345 | 0.79345 | 0.79345 | 0.0 | 61.59 Neigh | 0.34739 | 0.34739 | 0.34739 | 0.0 | 26.96 Comm | 0.055891 | 0.055891 | 0.055891 | 0.0 | 4.34 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.09074 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 422 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497199 -2165.3042 -2165.3042 1607.6405 -639.25217 633.4864 4828.6872 -2165.3042 0 1497200 -2165.3092 -2165.3092 -969.08939 -1378.6362 -970.44189 -558.19007 -2165.3092 0 1497300 -2165.4034 -2165.4034 -7.80574 -4.5937118 -61.592897 42.769389 -2165.4034 0 1497400 -2165.4044 -2165.4044 6.5621656 -9.8031266 6.6556818 22.833942 -2165.4044 0 1497500 -2165.4045 -2165.4045 -22.083339 -31.341006 -16.856065 -18.052946 -2165.4045 0 1497600 -2165.4045 -2165.4045 0.011163047 0.91434967 0.24739479 -1.1282553 -2165.4045 0 1497700 -2165.4045 -2165.4045 -0.58636632 0.059089653 -0.59541016 -1.2227785 -2165.4045 0 1497800 -2165.4045 -2165.4045 -0.11562969 -0.081606207 0.047838536 -0.31312139 -2165.4045 0 1497900 -2165.4045 -2165.4045 -0.004816094 0.025522382 -0.0087424546 -0.03122821 -2165.4045 0 1498000 -2165.4045 -2165.4045 0.0018224843 0.0016676356 0.001966172 0.0018336453 -2165.4045 0 1498077 -2165.4045 -2165.4045 -2.295898e-05 -2.9462928e-07 -0.0001396253 7.1042991e-05 -2165.4045 0 Loop time of 1.32239 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.30421856 -2165.4044546 -2165.4044546 Force two-norm initial, final = 18.7603 1.84263e-06 Force max component initial, final = 18.1092 5.23801e-07 Final line search alpha, max atom move = 1 5.23801e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88586 | 0.88586 | 0.88586 | 0.0 | 66.99 Neigh | 0.27955 | 0.27955 | 0.27955 | 0.0 | 21.14 Comm | 0.054962 | 0.054962 | 0.054962 | 0.0 | 4.16 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.101 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 340 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498077 -2164.2263 -2164.2263 1616.9398 -545.00794 584.04439 4811.7828 -2164.2263 0 1498100 -2164.3127 -2164.3127 130.84272 -77.264694 402.26796 67.524908 -2164.3127 0 1498200 -2164.3212 -2164.3212 28.873997 95.733229 342.732 -351.84323 -2164.3212 0 1498300 -2164.3218 -2164.3218 -6.9321085 -15.112376 -4.9935765 -0.69037328 -2164.3218 0 1498400 -2164.3218 -2164.3218 -2.3995936 -7.6288524 4.4802338 -4.0501623 -2164.3218 0 1498500 -2164.3218 -2164.3218 -0.40174605 -0.46334583 -0.30244002 -0.43945231 -2164.3218 0 1498600 -2164.3218 -2164.3218 -0.28729353 -0.46238782 -0.53159284 0.13210006 -2164.3218 0 1498700 -2164.3218 -2164.3218 0.0027231906 -0.051803513 -0.0093619089 0.069334994 -2164.3218 0 1498800 -2164.3218 -2164.3218 -0.0003255413 -0.0004288706 -0.00051500676 -3.2746532e-05 -2164.3218 0 1498900 -2164.3218 -2164.3218 -7.67753e-07 1.1383406e-05 -1.4176114e-05 4.8944848e-07 -2164.3218 0 1498919 -2164.3218 -2164.3218 -9.7083101e-08 1.8772945e-08 -2.4443112e-07 -6.5591131e-08 -2164.3218 0 Loop time of 1.30124 on 1 procs for 842 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 = -2164.22627141 -2164.32180104 -2164.32180104 Force two-norm initial, final = 18.6205 2.33865e-09 Force max component initial, final = 18.0527 9.17354e-10 Final line search alpha, max atom move = 1 9.17354e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85062 | 0.85062 | 0.85062 | 0.0 | 65.37 Neigh | 0.29767 | 0.29767 | 0.29767 | 0.0 | 22.88 Comm | 0.054837 | 0.054837 | 0.054837 | 0.0 | 4.21 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.09714 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 360 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498919 -2163.276 -2163.276 1423.1264 -524.70992 503.64684 4290.4424 -2163.276 0 1499000 -2163.3515 -2163.3515 -34.844615 -143.67221 55.222565 -16.084201 -2163.3515 0 1499100 -2163.3531 -2163.3531 -7.6194173 39.088152 7.4972412 -69.443645 -2163.3531 0 1499200 -2163.3531 -2163.3531 1.4577074 1.7802848 1.6729898 0.91984751 -2163.3531 0 1499300 -2163.3532 -2163.3532 -0.35772915 -0.029996094 -0.81500484 -0.22818653 -2163.3532 0 1499400 -2163.3532 -2163.3532 -0.02079885 0.064983986 -0.041169017 -0.086211518 -2163.3532 0 1499500 -2163.3532 -2163.3532 -0.010241647 0.1396907 -0.12177316 -0.048642487 -2163.3532 0 1499600 -2163.3532 -2163.3532 0.13545974 -0.14523229 -0.10399993 0.65561144 -2163.3532 0 1499700 -2163.3532 -2163.3532 -0.080375824 -0.098959034 -0.062224857 -0.079943582 -2163.3532 0 1499800 -2163.3532 -2163.3532 -0.043106129 -0.071758484 -0.051088146 -0.0064717565 -2163.3532 0 1499875 -2163.3532 -2163.3532 0.044978317 0.031587777 0.065266571 0.038080604 -2163.3532 0 Loop time of 1.49954 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.27600631 -2163.35315838 -2163.35315838 Force two-norm initial, final = 16.62 0.000322685 Force max component initial, final = 16.103 0.000245037 Final line search alpha, max atom move = 1 0.000245037 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96394 | 0.96394 | 0.96394 | 0.0 | 64.28 Neigh | 0.36215 | 0.36215 | 0.36215 | 0.0 | 24.15 Comm | 0.063414 | 0.063414 | 0.063414 | 0.0 | 4.23 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.06 Other | | 0.109 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 442 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499875 -2162.4783 -2162.4783 1208.2761 -441.35357 411.27724 3654.9048 -2162.4783 0 1499900 -2162.5277 -2162.5277 -485.42738 -529.07887 -13.304579 -913.89868 -2162.5277 0 1500000 -2162.5339 -2162.5339 39.468033 11.85188 74.836626 31.715595 -2162.5339 0 1500100 -2162.5344 -2162.5344 0.87566185 -1.6482369 5.5104913 -1.2352689 -2162.5344 0 1500200 -2162.5344 -2162.5344 -0.66630187 -0.38002593 -0.84087794 -0.77800174 -2162.5344 0 1500300 -2162.5344 -2162.5344 0.077610764 -0.063030287 0.33785124 -0.041988661 -2162.5344 0 1500400 -2162.5344 -2162.5344 -0.14848836 -0.32271292 0.066917009 -0.18966917 -2162.5344 0 1500500 -2162.5344 -2162.5344 -0.03541534 -0.086515533 0.0096931708 -0.029423657 -2162.5344 0 1500600 -2162.5344 -2162.5344 -0.027579519 0.0023463399 -0.041439129 -0.043645768 -2162.5344 0 1500700 -2162.5344 -2162.5344 -0.0090198156 -0.0095469266 -0.00030156207 -0.017210958 -2162.5344 0 1500800 -2162.5344 -2162.5344 0.00067310741 0.00059533023 -0.00098722168 0.0024112137 -2162.5344 0 1500900 -2162.5344 -2162.5344 -0.00065896565 -0.00028933712 -0.00069466418 -0.00099289564 -2162.5344 0 1501000 -2162.5344 -2162.5344 -4.4793374e-08 -3.708557e-07 -3.5135688e-07 5.8783246e-07 -2162.5344 0 1501034 -2162.5344 -2162.5344 -1.8994827e-07 -2.3405313e-07 -1.3111401e-07 -2.0467768e-07 -2162.5344 0 Loop time of 1.68585 on 1 procs for 1159 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.47834631 -2162.53438139 -2162.53438139 Force two-norm initial, final = 14.1479 1.36688e-09 Force max component initial, final = 13.7226 8.79092e-10 Final line search alpha, max atom move = 1 8.79092e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 69.24 Neigh | 0.31809 | 0.31809 | 0.31809 | 0.0 | 18.87 Comm | 0.06809 | 0.06809 | 0.06809 | 0.0 | 4.04 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1311 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 389 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501034 -2161.846 -2161.846 961.13887 -354.58722 322.83332 2915.1705 -2161.846 0 1501100 -2161.8807 -2161.8807 -28.076446 -46.379404 65.009327 -102.85926 -2161.8807 0 1501200 -2161.8819 -2161.8819 13.355296 18.254516 -0.097788251 21.90916 -2161.8819 0 1501300 -2161.882 -2161.882 0.27910548 0.21709444 0.22755817 0.39266383 -2161.882 0 1501400 -2161.882 -2161.882 1.4598671 -1.0035427 2.8455881 2.537556 -2161.882 0 1501481 -2161.882 -2161.882 -0.14171015 -0.19211654 -0.18786548 -0.045148428 -2161.882 0 Loop time of 0.77589 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 = -2161.84599534 -2161.88196833 -2161.88196833 Force two-norm initial, final = 11.2843 0.00113699 Force max component initial, final = 10.9486 0.000721752 Final line search alpha, max atom move = 1 0.000721752 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45057 | 0.45057 | 0.45057 | 0.0 | 58.07 Neigh | 0.23883 | 0.23883 | 0.23883 | 0.0 | 30.78 Comm | 0.034413 | 0.034413 | 0.034413 | 0.0 | 4.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.05 Other | | 0.0516 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 290 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501481 -2161.3812 -2161.3812 700.65253 -271.28475 231.33427 2141.9081 -2161.3812 0 1501500 -2161.3979 -2161.3979 -46.932037 -69.287585 130.98432 -202.49285 -2161.3979 0 1501600 -2161.4008 -2161.4008 -5.559721 -0.27628086 -5.2261154 -11.176767 -2161.4008 0 1501700 -2161.4009 -2161.4009 -3.9123841 -11.945625 3.0058171 -2.7973446 -2161.4009 0 1501800 -2161.4009 -2161.4009 -1.2168236 -1.8741558 -1.790454 0.014139076 -2161.4009 0 1501900 -2161.4009 -2161.4009 -0.063986142 -0.024840481 -0.11961886 -0.047499084 -2161.4009 0 1502000 -2161.4009 -2161.4009 0.24716872 -0.089854611 0.92891319 -0.097552424 -2161.4009 0 1502031 -2161.4009 -2161.4009 0.025146219 -0.044852156 0.0074554639 0.11283535 -2161.4009 0 Loop time of 0.868944 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.38122392 -2161.40093823 -2161.40093823 Force two-norm initial, final = 8.29389 0.000487925 Force max component initial, final = 8.04652 0.000423887 Final line search alpha, max atom move = 1 0.000423887 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55547 | 0.55547 | 0.55547 | 0.0 | 63.92 Neigh | 0.21229 | 0.21229 | 0.21229 | 0.0 | 24.43 Comm | 0.036936 | 0.036936 | 0.036936 | 0.0 | 4.25 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.06 Other | | 0.06362 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502031 -2161.0865 -2161.0865 448.61226 -202.47338 147.54226 1400.7679 -2161.0865 0 1502100 -2161.0945 -2161.0945 -95.596405 -6.890618 -130.30517 -149.59343 -2161.0945 0 1502200 -2161.0947 -2161.0947 -6.6146976 -2.9956453 0.95915255 -17.8076 -2161.0947 0 1502300 -2161.0947 -2161.0947 -1.0588785 -1.086353 -1.2513876 -0.83889486 -2161.0947 0 1502400 -2161.0947 -2161.0947 -0.10903851 -0.069729429 -0.01687402 -0.24051209 -2161.0947 0 1502500 -2161.0947 -2161.0947 0.13935771 0.051514645 0.15787081 0.20868768 -2161.0947 0 1502600 -2161.0947 -2161.0947 -0.008963913 -0.041885636 -0.00094371625 0.015937613 -2161.0947 0 1502700 -2161.0947 -2161.0947 -0.0014017114 -0.0055849337 -0.0025285411 0.0039083408 -2161.0947 0 1502800 -2161.0947 -2161.0947 -2.183755e-06 8.5498002e-05 -7.8944979e-05 -1.3104288e-05 -2161.0947 0 1502900 -2161.0947 -2161.0947 -2.3543219e-07 2.8895881e-06 -4.9515126e-06 1.3556279e-06 -2161.0947 0 1502957 -2161.0947 -2161.0947 1.1180736e-07 -3.9779052e-08 9.0730639e-08 2.844705e-07 -2161.0947 0 Loop time of 1.33455 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.08652166 -2161.09467327 -2161.09467327 Force two-norm initial, final = 5.43042 1.35498e-09 Force max component initial, final = 5.2633 1.06887e-09 Final line search alpha, max atom move = 1 1.06887e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93403 | 0.93403 | 0.93403 | 0.0 | 69.99 Neigh | 0.23912 | 0.23912 | 0.23912 | 0.0 | 17.92 Comm | 0.054182 | 0.054182 | 0.054182 | 0.0 | 4.06 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.1062 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 288 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502957 -2160.9598 -2160.9598 196.67999 -57.12066 52.464552 594.69607 -2160.9598 0 1503000 -2160.9613 -2160.9613 13.891127 54.646564 -34.367313 21.394131 -2160.9613 0 1503100 -2160.9614 -2160.9614 2.113869 2.7368703 2.6436763 0.96106055 -2160.9614 0 1503200 -2160.9614 -2160.9614 -0.49516727 -1.4372159 0.3700664 -0.41835228 -2160.9614 0 1503300 -2160.9614 -2160.9614 0.11155776 0.016341036 0.22827178 0.090060476 -2160.9614 0 1503400 -2160.9614 -2160.9614 0.031856682 -0.1391422 0.10355067 0.13116158 -2160.9614 0 1503500 -2160.9614 -2160.9614 -0.032062759 -0.022451578 -0.034054889 -0.039681811 -2160.9614 0 1503600 -2160.9614 -2160.9614 -0.018142424 -0.018495885 -0.0068198244 -0.029111563 -2160.9614 0 1503700 -2160.9614 -2160.9614 -0.014690434 -0.013279043 -0.027858648 -0.0029336088 -2160.9614 0 1503800 -2160.9614 -2160.9614 0.002644048 0.0028938164 0.0058900636 -0.00085173583 -2160.9614 0 1503900 -2160.9614 -2160.9614 -0.00011392833 -0.00015379388 -4.3981574e-05 -0.00014400954 -2160.9614 0 1503916 -2160.9614 -2160.9614 -0.001262749 -0.0010949126 -0.00067912867 -0.0020142059 -2160.9614 0 Loop time of 1.28597 on 1 procs for 959 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 = -2160.95984764 -2160.96140937 -2160.96140937 Force two-norm initial, final = 2.29089 9.00917e-06 Force max component initial, final = 2.23481 7.56921e-06 Final line search alpha, max atom move = 1 7.56921e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96832 | 0.96832 | 0.96832 | 0.0 | 75.30 Neigh | 0.1571 | 0.1571 | 0.1571 | 0.0 | 12.22 Comm | 0.049675 | 0.049675 | 0.049675 | 0.0 | 3.86 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.07 Other | | 0.1098 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 188 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503916 -2161.0004 -2161.0004 -81.853601 12.303878 -53.561477 -204.3032 -2161.0004 0 1504000 -2161.0005 -2161.0005 -0.53689789 5.0356804 0.70429812 -7.3506722 -2161.0005 0 1504100 -2161.0005 -2161.0005 -0.15305276 -0.11555948 -0.014388127 -0.32921067 -2161.0005 0 1504133 -2161.0005 -2161.0005 0.077949283 0.063947101 0.073431481 0.096469266 -2161.0005 0 Loop time of 0.404614 on 1 procs for 217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.00035416 -2161.00049896 -2161.00049896 Force two-norm initial, final = 0.803702 0.00070568 Force max component initial, final = 0.767797 0.000362542 Final line search alpha, max atom move = 1 0.000362542 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21928 | 0.21928 | 0.21928 | 0.0 | 54.19 Neigh | 0.14108 | 0.14108 | 0.14108 | 0.0 | 34.87 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 4.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.05 Other | | 0.02535 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 172 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504133 -2161.2091 -2161.2091 -288.85577 133.06335 -99.522608 -900.10804 -2161.2091 0 1504200 -2161.2126 -2161.2126 -13.048813 -23.509961 -9.2062759 -6.4302023 -2161.2126 0 1504300 -2161.2127 -2161.2127 1.4472126 -1.4991739 8.0718135 -2.2310019 -2161.2127 0 1504400 -2161.2127 -2161.2127 1.0111168 0.63815393 0.50266383 1.8925326 -2161.2127 0 1504500 -2161.2127 -2161.2127 -0.04288147 -0.027767608 -0.0078868026 -0.09299 -2161.2127 0 1504600 -2161.2127 -2161.2127 0.54577549 0.5602603 1.0461306 0.030935579 -2161.2127 0 1504700 -2161.2127 -2161.2127 -0.060450496 -0.10433661 -0.34447801 0.26746313 -2161.2127 0 1504800 -2161.2127 -2161.2127 0.022704405 0.15132118 0.019532036 -0.10274001 -2161.2127 0 1504900 -2161.2127 -2161.2127 -0.030578761 -0.083580573 0.010409204 -0.018564915 -2161.2127 0 1505000 -2161.2127 -2161.2127 0.00038876458 0.0012089436 0.00086708476 -0.00090973466 -2161.2127 0 1505057 -2161.2127 -2161.2127 -0.00022708499 -0.00043502692 -0.0003437551 9.7527039e-05 -2161.2127 0 Loop time of 1.29691 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.20905866 -2161.21273658 -2161.21273658 Force two-norm initial, final = 3.49548 2.61167e-06 Force max component initial, final = 3.38264 1.63469e-06 Final line search alpha, max atom move = 1 1.63469e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93354 | 0.93354 | 0.93354 | 0.0 | 71.98 Neigh | 0.20478 | 0.20478 | 0.20478 | 0.0 | 15.79 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 3.99 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1058 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 248 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505057 -2161.5859 -2161.5859 -539.89149 211.59061 -176.12429 -1655.1408 -2161.5859 0 1505100 -2161.5972 -2161.5972 24.297606 51.734913 -3.2045229 24.362428 -2161.5972 0 1505200 -2161.5981 -2161.5981 -10.063454 -23.314429 -6.6120605 -0.2638731 -2161.5981 0 1505300 -2161.5981 -2161.5981 -1.6391424 -2.032854 0.17688351 -3.0614566 -2161.5981 0 1505400 -2161.5981 -2161.5981 0.37558367 2.4552453 1.2757997 -2.6042939 -2161.5981 0 1505500 -2161.5981 -2161.5981 -0.076647089 0.040132666 -0.045443505 -0.22463043 -2161.5981 0 1505600 -2161.5981 -2161.5981 0.10869675 0.10573485 0.27748022 -0.057124839 -2161.5981 0 1505700 -2161.5981 -2161.5981 0.0083574015 0.017486156 0.015438958 -0.0078529097 -2161.5981 0 1505800 -2161.5981 -2161.5981 0.027771894 -0.016631694 0.058875575 0.041071802 -2161.5981 0 1505815 -2161.5981 -2161.5981 -0.0020631582 -0.0032776438 -0.0015081739 -0.0014036568 -2161.5981 0 Loop time of 1.13976 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.58591106 -2161.59812194 -2161.59812194 Force two-norm initial, final = 6.40348 2.54997e-05 Force max component initial, final = 6.21956 1.23143e-05 Final line search alpha, max atom move = 1 1.23143e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76392 | 0.76392 | 0.76392 | 0.0 | 67.02 Neigh | 0.24163 | 0.24163 | 0.24163 | 0.0 | 21.20 Comm | 0.04719 | 0.04719 | 0.04719 | 0.0 | 4.14 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.08618 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 296 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505815 -2162.1313 -2162.1313 -749.381 282.91544 -244.81415 -2286.2443 -2162.1313 0 1505900 -2162.1556 -2162.1556 83.977574 -39.47062 191.40687 99.996468 -2162.1556 0 1506000 -2162.1561 -2162.1561 0.26129799 0.67990709 2.2665106 -2.1625237 -2162.1561 0 1506100 -2162.1561 -2162.1561 -0.16778946 -0.19695308 0.073592225 -0.38000751 -2162.1561 0 1506200 -2162.1561 -2162.1561 -0.14379048 0.014333627 -0.23437702 -0.21132806 -2162.1561 0 1506300 -2162.1561 -2162.1561 0.0008130834 -0.0080468183 -0.0018240393 0.012310108 -2162.1561 0 1506400 -2162.1561 -2162.1561 0.010939574 0.019271641 0.01391127 -0.00036418942 -2162.1561 0 1506458 -2162.1561 -2162.1561 0.0010896262 0.0033746548 0.0040001856 -0.0041059618 -2162.1561 0 Loop time of 1.03269 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.13134702 -2162.15614213 -2162.15614213 Force two-norm initial, final = 8.84881 4.33306e-05 Force max component initial, final = 8.58973 1.54268e-05 Final line search alpha, max atom move = 1 1.54268e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64951 | 0.64951 | 0.64951 | 0.0 | 62.90 Neigh | 0.26383 | 0.26383 | 0.26383 | 0.0 | 25.55 Comm | 0.044493 | 0.044493 | 0.044493 | 0.0 | 4.31 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.07417 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 322 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506458 -2162.8432 -2162.8432 -969.22088 330.22974 -321.19712 -2916.6952 -2162.8432 0 1506500 -2162.8814 -2162.8814 -37.257933 280.7318 -5.136756 -387.36884 -2162.8814 0 1506600 -2162.8845 -2162.8845 -0.98210103 0.1150854 6.4242478 -9.4856363 -2162.8845 0 1506700 -2162.8846 -2162.8846 -3.763806 -0.11303692 -9.0627114 -2.1156696 -2162.8846 0 1506800 -2162.8846 -2162.8846 0.84604686 0.74324483 1.9155196 -0.12062385 -2162.8846 0 1506900 -2162.8846 -2162.8846 0.10202894 1.0462212 -0.61705135 -0.12308302 -2162.8846 0 1507000 -2162.8846 -2162.8846 0.051187211 0.063078135 0.0390257 0.051457797 -2162.8846 0 1507087 -2162.8846 -2162.8846 0.053071038 -0.028118562 0.10468203 0.082649643 -2162.8846 0 Loop time of 1.01312 on 1 procs for 629 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 = -2162.84321935 -2162.88456428 -2162.88456428 Force two-norm initial, final = 11.2792 0.000576343 Force max component initial, final = 10.956 0.000393118 Final line search alpha, max atom move = 1 0.000393118 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63415 | 0.63415 | 0.63415 | 0.0 | 62.59 Neigh | 0.26301 | 0.26301 | 0.26301 | 0.0 | 25.96 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 4.29 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.07183 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 322 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507087 -2163.7143 -2163.7143 -1130.5647 430.86149 -369.43651 -3453.119 -2163.7143 0 1507100 -2163.7628 -2163.7628 277.87885 331.37651 113.87034 388.38971 -2163.7628 0 1507200 -2163.7732 -2163.7732 -5.8228139 -68.726478 43.739177 7.5188585 -2163.7732 0 1507300 -2163.7738 -2163.7738 -44.786203 -93.311442 -33.94191 -7.1052581 -2163.7738 0 1507400 -2163.7738 -2163.7738 1.4559236 -2.0662094 -4.7538684 11.187848 -2163.7738 0 1507500 -2163.7738 -2163.7738 0.88818787 0.014754082 -3.3254058 5.9752154 -2163.7738 0 1507600 -2163.7738 -2163.7738 1.8530626 2.8989307 1.0668727 1.5933842 -2163.7738 0 1507700 -2163.7738 -2163.7738 -0.17400333 -0.18973415 -0.18459748 -0.14767835 -2163.7738 0 1507800 -2163.7738 -2163.7738 -0.012645526 -0.029777283 0.0026089405 -0.010768235 -2163.7738 0 1507900 -2163.7738 -2163.7738 -7.2134014e-05 -9.4478811e-05 -3.1430764e-05 -9.0492467e-05 -2163.7738 0 1508000 -2163.7738 -2163.7738 -1.5615489e-06 -2.1353456e-06 -7.5399645e-07 -1.7953045e-06 -2163.7738 0 1508100 -2163.7738 -2163.7738 -2.0051167e-07 6.0458757e-08 -4.4114246e-07 -2.208513e-07 -2163.7738 0 1508162 -2163.7738 -2163.7738 -4.4220438e-09 -2.8910459e-08 -1.2705275e-07 1.4269707e-07 -2163.7738 0 Loop time of 1.65457 on 1 procs for 1075 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.71429805 -2163.77383594 -2163.77383594 Force two-norm initial, final = 13.3682 7.28839e-10 Force max component initial, final = 12.9673 5.35877e-10 Final line search alpha, max atom move = 1 5.35877e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 65.73 Neigh | 0.37164 | 0.37164 | 0.37164 | 0.0 | 22.46 Comm | 0.06984 | 0.06984 | 0.06984 | 0.0 | 4.22 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1243 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 452 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508162 -2164.7224 -2164.7224 -1291.6322 470.99898 -441.46138 -3904.4342 -2164.7224 0 1508200 -2164.7936 -2164.7936 46.1663 45.152818 94.729793 -1.3837114 -2164.7936 0 1508300 -2164.7996 -2164.7996 -23.175357 -26.205489 25.229338 -68.549921 -2164.7996 0 1508400 -2164.7998 -2164.7998 -3.1687508 -5.4875665 -2.4693375 -1.5493484 -2164.7998 0 1508500 -2164.7998 -2164.7998 -3.7328017 -3.155943 -4.7128822 -3.3295798 -2164.7998 0 1508600 -2164.7998 -2164.7998 0.32201085 1.1807673 -0.19747892 -0.017255798 -2164.7998 0 1508700 -2164.7998 -2164.7998 -0.0020683623 0.18674347 -0.1949281 0.0019795497 -2164.7998 0 1508800 -2164.7998 -2164.7998 0.00070803615 0.0027794025 0.0017352105 -0.0023905045 -2164.7998 0 1508833 -2164.7998 -2164.7998 -0.0011944736 0.0045332264 -0.0047213617 -0.0033952855 -2164.7998 0 Loop time of 1.08602 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.72241113 -2164.79979338 -2164.79979338 Force two-norm initial, final = 15.1154 2.77128e-05 Force max component initial, final = 14.6573 1.77183e-05 Final line search alpha, max atom move = 1 1.77183e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67788 | 0.67788 | 0.67788 | 0.0 | 62.42 Neigh | 0.28292 | 0.28292 | 0.28292 | 0.0 | 26.05 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 4.33 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.07749 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 344 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508833 -2165.8247 -2165.8247 -1412.9875 478.23792 -521.4887 -4195.7117 -2165.8247 0 1508900 -2165.9089 -2165.9089 193.95675 413.16498 215.76997 -47.064697 -2165.9089 0 1509000 -2165.9138 -2165.9138 -221.1562 -211.51199 -194.12743 -257.82917 -2165.9138 0 1509100 -2165.9143 -2165.9143 -5.5447326 0.93222201 -14.555588 -3.0108323 -2165.9143 0 1509200 -2165.9143 -2165.9143 -1.4141861 1.0516508 -2.6639634 -2.6302457 -2165.9143 0 1509300 -2165.9143 -2165.9143 0.0055030807 -0.18402535 0.073611416 0.12692318 -2165.9143 0 1509400 -2165.9143 -2165.9143 -0.65505375 -0.084051442 -0.59466706 -1.2864427 -2165.9143 0 1509500 -2165.9143 -2165.9143 -0.060881991 0.02888743 -0.17521568 -0.036317725 -2165.9143 0 1509600 -2165.9143 -2165.9143 0.21629154 0.088139456 0.17255033 0.38818484 -2165.9143 0 1509700 -2165.9143 -2165.9143 0.0087458491 0.015152635 0.061714948 -0.050630036 -2165.9143 0 1509727 -2165.9143 -2165.9143 0.0031992133 -0.001696679 0.0076946769 0.003599642 -2165.9143 0 Loop time of 1.47143 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.82465493 -2165.914331 -2165.914331 Force two-norm initial, final = 16.245 3.38951e-05 Force max component initial, final = 15.7449 2.88656e-05 Final line search alpha, max atom move = 1 2.88656e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90472 | 0.90472 | 0.90472 | 0.0 | 61.49 Neigh | 0.39708 | 0.39708 | 0.39708 | 0.0 | 26.99 Comm | 0.064849 | 0.064849 | 0.064849 | 0.0 | 4.41 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1038 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 482 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509727 -2166.9393 -2166.9393 -1373.0454 504.36071 -543.15659 -4080.3404 -2166.9393 0 1509800 -2167.0242 -2167.0242 13.632275 -13.872202 41.453108 13.315917 -2167.0242 0 1509900 -2167.0262 -2167.0262 7.8808299 11.434676 4.5441634 7.66365 -2167.0262 0 1510000 -2167.0266 -2167.0266 -0.52592112 -1.2948943 -0.39103536 0.10816626 -2167.0266 0 1510100 -2167.0266 -2167.0266 0.003426618 -4.0841918 2.4635109 1.6309608 -2167.0266 0 1510200 -2167.0266 -2167.0266 0.24239737 -0.033793602 0.34255938 0.41842635 -2167.0266 0 1510300 -2167.0266 -2167.0266 -0.4345539 -0.91709254 -0.25327966 -0.13328951 -2167.0266 0 1510400 -2167.0266 -2167.0266 -0.035837317 -0.063231488 -0.030231626 -0.014048836 -2167.0266 0 1510407 -2167.0266 -2167.0266 0.040721703 0.050812404 0.026508243 0.044844463 -2167.0266 0 Loop time of 1.12807 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.93926853 -2167.02663091 -2167.02663091 Force two-norm initial, final = 15.8373 0.00045469 Force max component initial, final = 15.3059 0.000190505 Final line search alpha, max atom move = 1 0.000190505 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6854 | 0.6854 | 0.6854 | 0.0 | 60.76 Neigh | 0.31325 | 0.31325 | 0.31325 | 0.0 | 27.77 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 4.38 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.06 Other | | 0.07924 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48430 ave 48430 max 48430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48430 Ave neighs/atom = 417.5 Neighbor list builds = 384 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510407 -2167.9282 -2167.9282 -1226.348 460.98229 -553.89047 -3586.1358 -2167.9282 0 1510500 -2167.9938 -2167.9938 -432.64687 -686.75813 -266.89328 -344.28919 -2167.9938 0 1510600 -2167.9947 -2167.9947 3.4730176 7.8764241 1.1161897 1.4264391 -2167.9947 0 1510700 -2167.9947 -2167.9947 -1.4952713 -2.6749189 1.7612675 -3.5721627 -2167.9947 0 1510800 -2167.9947 -2167.9947 -3.4698263 -2.8149237 -0.094760218 -7.4997949 -2167.9947 0 1510900 -2167.9947 -2167.9947 0.32069546 0.27255399 0.9894218 -0.29988943 -2167.9947 0 1511000 -2167.9947 -2167.9947 -0.49943939 -0.36582092 -0.41430299 -0.71819428 -2167.9947 0 1511100 -2167.9947 -2167.9947 0.48674139 0.70542127 0.23180385 0.52299906 -2167.9947 0 1511200 -2167.9947 -2167.9947 -0.037044512 0.08913087 -0.38487128 0.18460688 -2167.9947 0 1511300 -2167.9947 -2167.9947 0.006332905 -0.028448172 0.024506369 0.022940519 -2167.9947 0 1511400 -2167.9947 -2167.9947 -0.033855257 0.040551556 0.007782725 -0.14990005 -2167.9947 0 1511500 -2167.9947 -2167.9947 -0.0017242753 -0.00605089 0.0099582097 -0.0090801455 -2167.9947 0 1511515 -2167.9947 -2167.9947 -0.004252762 -0.056820541 0.027250134 0.016812121 -2167.9947 0 Loop time of 1.72279 on 1 procs for 1108 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.92815585 -2167.99472758 -2167.99472758 Force two-norm initial, final = 13.9609 0.000244835 Force max component initial, final = 13.447 0.00021296 Final line search alpha, max atom move = 1 0.00021296 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 68.20 Neigh | 0.34954 | 0.34954 | 0.34954 | 0.0 | 20.29 Comm | 0.069572 | 0.069572 | 0.069572 | 0.0 | 4.04 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.06 Other | | 0.1275 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 428 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511515 -2168.6056 -2168.6056 -807.66953 425.87637 -480.65027 -2368.2347 -2168.6056 0 1511600 -2168.6342 -2168.6342 -11.349047 -16.808411 -13.159321 -4.0794087 -2168.6342 0 1511700 -2168.6349 -2168.6349 -25.793728 2.2251073 -34.968523 -44.63777 -2168.6349 0 1511800 -2168.635 -2168.635 -1.1495648 -0.75743754 -9.1809236 6.4896667 -2168.635 0 1511900 -2168.635 -2168.635 1.7229395 4.0127576 2.3120873 -1.1560265 -2168.635 0 1512000 -2168.635 -2168.635 -0.14449705 -0.18948353 -0.086867438 -0.15714019 -2168.635 0 1512100 -2168.635 -2168.635 0.0046469476 0.0076563279 0.0022498344 0.0040346807 -2168.635 0 1512132 -2168.635 -2168.635 -1.9851049e-05 0.00027830388 -0.00049152792 0.00015367089 -2168.635 0 Loop time of 1.05152 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.60556086 -2168.63496943 -2168.63496943 Force two-norm initial, final = 9.3648 2.29821e-06 Force max component initial, final = 8.87739 1.84229e-06 Final line search alpha, max atom move = 1 1.84229e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6225 | 0.6225 | 0.6225 | 0.0 | 59.20 Neigh | 0.30979 | 0.30979 | 0.30979 | 0.0 | 29.46 Comm | 0.046915 | 0.046915 | 0.046915 | 0.0 | 4.46 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.05 Other | | 0.07165 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 380 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512132 -2168.775 -2168.775 -162.61054 360.00775 -313.13099 -534.70838 -2168.775 0 1512200 -2168.7766 -2168.7766 9.603544 53.157183 -5.0451072 -19.301444 -2168.7766 0 1512300 -2168.7766 -2168.7766 -0.84387572 -3.1126863 3.3391967 -2.7581376 -2168.7766 0 1512400 -2168.7766 -2168.7766 -1.2953307 -1.1148248 -0.12021909 -2.6509483 -2168.7766 0 1512500 -2168.7766 -2168.7766 -0.058061643 -0.13296091 0.0067258985 -0.047949916 -2168.7766 0 1512600 -2168.7766 -2168.7766 0.055724638 0.3957233 1.6669862 -1.8955356 -2168.7766 0 1512700 -2168.7766 -2168.7766 0.17649053 0.11958416 0.2396624 0.17022503 -2168.7766 0 1512800 -2168.7766 -2168.7766 0.00066661798 -0.00028753163 0.0013968881 0.00089049751 -2168.7766 0 1512900 -2168.7766 -2168.7766 -0.00071265867 -0.0011856104 -0.0022074826 0.001255117 -2168.7766 0 1513000 -2168.7766 -2168.7766 -5.477228e-05 0.00019257392 0.0001893154 -0.00054620616 -2168.7766 0 1513100 -2168.7766 -2168.7766 -5.4095077e-06 -9.2622268e-06 -1.0254674e-05 3.2883773e-06 -2168.7766 0 1513200 -2168.7766 -2168.7766 6.022556e-07 3.8472188e-07 5.2934076e-07 8.9270417e-07 -2168.7766 0 1513220 -2168.7766 -2168.7766 -2.1042695e-08 -9.083638e-09 -3.2039234e-08 -2.2005213e-08 -2168.7766 0 Loop time of 1.52014 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.7750083 -2168.77661829 -2168.77661829 Force two-norm initial, final = 2.71747 2.51905e-10 Force max component initial, final = 2.00396 1.20078e-10 Final line search alpha, max atom move = 1 1.20078e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1661 | 1.1661 | 1.1661 | 0.0 | 76.71 Neigh | 0.17496 | 0.17496 | 0.17496 | 0.0 | 11.51 Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 3.65 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.1224 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 216 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513220 -2168.3405 -2168.3405 574.92607 209.32166 -121.79933 1637.2559 -2168.3405 0 1513300 -2168.353 -2168.353 -10.039578 -5.4691521 -5.8332751 -18.816308 -2168.353 0 1513400 -2168.3533 -2168.3533 -2.5073915 -1.2641469 -2.5835384 -3.6744891 -2168.3533 0 1513500 -2168.3533 -2168.3533 1.4048307 -1.0023581 0.5422535 4.6745967 -2168.3533 0 1513600 -2168.3533 -2168.3533 0.25536264 0.17541266 0.4418933 0.14878196 -2168.3533 0 1513700 -2168.3533 -2168.3533 -0.031934416 -0.054844507 -0.043239667 0.0022809276 -2168.3533 0 1513800 -2168.3533 -2168.3533 -0.070773821 0.065066391 -0.18463536 -0.092752495 -2168.3533 0 1513900 -2168.3533 -2168.3533 -0.014653913 -0.020478156 0.0025189368 -0.02600252 -2168.3533 0 1514000 -2168.3533 -2168.3533 0.0071000915 0.0035981889 0.0079951924 0.0097068932 -2168.3533 0 1514100 -2168.3533 -2168.3533 0.00193605 0.015384178 -0.0014957064 -0.0080803211 -2168.3533 0 1514200 -2168.3533 -2168.3533 0.00048990269 0.00010532721 0.0018299767 -0.00046559585 -2168.3533 0 1514300 -2168.3533 -2168.3533 0.00056032834 0.00069081517 0.00080960151 0.00018056835 -2168.3533 0 1514400 -2168.3533 -2168.3533 -2.0372578e-07 -2.6563101e-07 -1.4158479e-07 -2.0396153e-07 -2168.3533 0 1514420 -2168.3533 -2168.3533 -4.4204046e-07 -2.6784311e-07 -4.2581723e-07 -6.3246103e-07 -2168.3533 0 Loop time of 1.68321 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.34053149 -2168.35332329 -2168.35332329 Force two-norm initial, final = 6.32208 3.04028e-09 Force max component initial, final = 6.13581 2.37015e-09 Final line search alpha, max atom move = 1 2.37015e-09 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 71.91 Neigh | 0.27017 | 0.27017 | 0.27017 | 0.0 | 16.05 Comm | 0.065309 | 0.065309 | 0.065309 | 0.0 | 3.88 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.136 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 310 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514420 -2167.3875 -2167.3875 1277.3305 61.184968 80.886928 3689.9196 -2167.3875 0 1514500 -2167.4472 -2167.4472 12.285503 196.59183 -131.09912 -28.636206 -2167.4472 0 1514600 -2167.4489 -2167.4489 8.3527851 23.634193 -9.6622852 11.086448 -2167.4489 0 1514700 -2167.449 -2167.449 -0.13597032 -1.7038311 -0.54749425 1.8434144 -2167.449 0 1514800 -2167.449 -2167.449 -0.36946682 0.9060595 0.13523423 -2.1496942 -2167.449 0 1514900 -2167.449 -2167.449 -0.83277799 -1.0777415 -0.7539348 -0.66665772 -2167.449 0 1514948 -2167.449 -2167.449 -0.20767616 -0.11086739 -0.29305507 -0.21910603 -2167.449 0 Loop time of 0.96105 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.38747992 -2167.44899775 -2167.44899775 Force two-norm initial, final = 14.1051 0.00147715 Force max component initial, final = 13.8302 0.0010987 Final line search alpha, max atom move = 1 0.0010987 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53202 | 0.53202 | 0.53202 | 0.0 | 55.36 Neigh | 0.32289 | 0.32289 | 0.32289 | 0.0 | 33.60 Comm | 0.0439 | 0.0439 | 0.0439 | 0.0 | 4.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.05 Other | | 0.06165 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 396 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514948 -2166.1319 -2166.1319 1733.7175 -161.88493 223.96142 5139.0761 -2166.1319 0 1515000 -2166.2388 -2166.2388 -216.38336 -313.31076 -102.5791 -233.26022 -2166.2388 0 1515100 -2166.2447 -2166.2447 -17.481016 -36.339949 10.215318 -26.318417 -2166.2447 0 1515200 -2166.2451 -2166.2451 -14.029547 -30.07293 26.824691 -38.840404 -2166.2451 0 1515300 -2166.2451 -2166.2451 -0.73302323 -0.54981277 -0.81232479 -0.83693212 -2166.2451 0 1515400 -2166.2451 -2166.2451 -0.15992785 -0.037668748 -0.60821292 0.16609811 -2166.2451 0 1515500 -2166.2451 -2166.2451 -0.39604034 -0.015826259 -0.37853997 -0.7937548 -2166.2451 0 1515600 -2166.2451 -2166.2451 0.19977516 0.18311062 0.11583844 0.30037641 -2166.2451 0 1515700 -2166.2451 -2166.2451 0.0083389395 0.012760998 0.0068001386 0.0054556818 -2166.2451 0 1515800 -2166.2451 -2166.2451 -0.00044640751 -0.00038119759 -0.00064667155 -0.00031135339 -2166.2451 0 1515900 -2166.2451 -2166.2451 -2.8546156e-05 6.3366072e-05 -3.769903e-05 -0.00011130551 -2166.2451 0 1515987 -2166.2451 -2166.2451 4.0514551e-07 5.4886996e-07 4.420775e-07 2.2448907e-07 -2166.2451 0 Loop time of 1.55147 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.13185724 -2166.24509382 -2166.24509382 Force two-norm initial, final = 19.662 4.12936e-09 Force max component initial, final = 19.2675 2.05892e-09 Final line search alpha, max atom move = 1 2.05892e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 67.68 Neigh | 0.31681 | 0.31681 | 0.31681 | 0.0 | 20.42 Comm | 0.064158 | 0.064158 | 0.064158 | 0.0 | 4.14 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1192 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 390 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515987 -2164.7846 -2164.7846 1959.2652 -246.16001 304.40684 5819.5486 -2164.7846 0 1516000 -2164.8976 -2164.8976 45.116807 -2.7936502 58.049592 80.09448 -2164.8976 0 1516100 -2164.9243 -2164.9243 -70.934286 -80.500332 -97.67837 -34.624156 -2164.9243 0 1516200 -2164.9252 -2164.9252 -3.6230085 -32.575937 -4.8353421 26.542254 -2164.9252 0 1516300 -2164.9252 -2164.9252 -0.22482464 -0.38264482 -0.34149742 0.049668331 -2164.9252 0 1516400 -2164.9253 -2164.9253 -0.53037357 0.58800794 -2.5641077 0.38497901 -2164.9253 0 1516500 -2164.9253 -2164.9253 0.014899435 0.077947967 0.6379835 -0.67123316 -2164.9253 0 1516600 -2164.9253 -2164.9253 0.02093351 0.031628251 -0.0013137703 0.032486049 -2164.9253 0 1516700 -2164.9253 -2164.9253 -0.00031973456 -0.00058443471 -0.00012287678 -0.00025189219 -2164.9253 0 1516800 -2164.9253 -2164.9253 1.2775987e-05 1.2047592e-05 1.2118241e-05 1.4162127e-05 -2164.9253 0 1516851 -2164.9253 -2164.9253 -2.4993924e-07 -1.2006483e-07 -4.266173e-07 -2.0313558e-07 -2164.9253 0 Loop time of 1.3384 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.78455118 -2164.92525404 -2164.92525404 Force two-norm initial, final = 22.2831 1.95916e-09 Force max component initial, final = 21.8274 1.60075e-09 Final line search alpha, max atom move = 1 1.60075e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87292 | 0.87292 | 0.87292 | 0.0 | 65.22 Neigh | 0.3079 | 0.3079 | 0.3079 | 0.0 | 23.00 Comm | 0.056786 | 0.056786 | 0.056786 | 0.0 | 4.24 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.09986 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 378 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516851 -2163.4855 -2163.4855 1933.8113 -366.59292 322.82603 5845.2008 -2163.4855 0 1516900 -2163.6178 -2163.6178 -56.474907 72.231483 -142.5025 -99.153705 -2163.6178 0 1517000 -2163.6245 -2163.6245 -22.317485 28.754727 101.19649 -196.90367 -2163.6245 0 1517100 -2163.6253 -2163.6253 6.2509346 10.877384 9.7868563 -1.9114365 -2163.6253 0 1517200 -2163.6254 -2163.6254 2.6992856 -11.300332 35.213075 -15.814886 -2163.6254 0 1517300 -2163.6254 -2163.6254 0.031701418 0.51601627 -0.36253971 -0.058372299 -2163.6254 0 1517400 -2163.6254 -2163.6254 0.26352957 0.22465422 0.54615973 0.019774752 -2163.6254 0 1517500 -2163.6254 -2163.6254 0.02118461 0.056792793 0.035642446 -0.02888141 -2163.6254 0 1517600 -2163.6254 -2163.6254 0.00033361604 -0.056932576 0.09457652 -0.036643095 -2163.6254 0 1517693 -2163.6254 -2163.6254 0.0058391878 0.018961743 0.0016128609 -0.0030570401 -2163.6254 0 Loop time of 1.33609 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.48554226 -2163.62538476 -2163.62538476 Force two-norm initial, final = 22.4104 8.17167e-05 Force max component initial, final = 21.9337 7.1194e-05 Final line search alpha, max atom move = 1 7.1194e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85001 | 0.85001 | 0.85001 | 0.0 | 63.62 Neigh | 0.33099 | 0.33099 | 0.33099 | 0.0 | 24.77 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 4.26 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.09725 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 404 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517693 -2164.2075 -2164.2075 -793.61334 -172.24892 193.00615 -2401.5973 -2164.2075 0 1517700 -2164.2265 -2164.2265 84.766264 52.032369 51.057029 151.20939 -2164.2265 0 1517800 -2164.2354 -2164.2354 31.073816 59.836925 50.069738 -16.685214 -2164.2354 0 1517900 -2164.2357 -2164.2357 -0.3936864 2.3473913 -0.50050934 -3.0279412 -2164.2357 0 1518000 -2164.2357 -2164.2357 -1.7840204 3.2162799 -3.0236052 -5.544736 -2164.2357 0 1518100 -2164.2357 -2164.2357 0.054209268 0.010456055 0.58661071 -0.43443896 -2164.2357 0 1518200 -2164.2357 -2164.2357 -0.3509405 -0.26238864 -0.30514549 -0.48528736 -2164.2357 0 1518300 -2164.2357 -2164.2357 -0.42720798 -0.096854871 -0.54049539 -0.64427366 -2164.2357 0 1518400 -2164.2357 -2164.2357 -0.10117632 -0.18079842 -0.032935347 -0.089795188 -2164.2357 0 1518500 -2164.2357 -2164.2357 0.0039480848 0.0033445869 0.0027267535 0.0057729141 -2164.2357 0 1518600 -2164.2357 -2164.2357 0.00012368143 0.00011839444 0.00010712059 0.00014552925 -2164.2357 0 1518700 -2164.2357 -2164.2357 1.1479275e-05 -3.3706115e-05 6.5302295e-05 2.8416448e-06 -2164.2357 0 1518771 -2164.2357 -2164.2357 4.288051e-05 4.9858031e-05 3.4338671e-05 4.4444827e-05 -2164.2357 0 Loop time of 1.59845 on 1 procs for 1078 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.20753214 -2164.23567009 -2164.23567009 Force two-norm initial, final = 9.2288 2.82131e-07 Force max component initial, final = 9.01605 1.87137e-07 Final line search alpha, max atom move = 1 1.87137e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 68.05 Neigh | 0.32002 | 0.32002 | 0.32002 | 0.0 | 20.02 Comm | 0.065961 | 0.065961 | 0.065961 | 0.0 | 4.13 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1236 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 390 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518771 -2162.9372 -2162.9372 1764.4294 -462.31909 396.30485 5359.3024 -2162.9372 0 1518800 -2163.0439 -2163.0439 -145.18167 262.75061 -121.8188 -576.47681 -2163.0439 0 1518900 -2163.0537 -2163.0537 42.382285 128.87851 -90.672796 88.941143 -2163.0537 0 1519000 -2163.0547 -2163.0547 18.064143 17.017054 24.735962 12.439414 -2163.0547 0 1519100 -2163.0547 -2163.0547 2.1942903 -4.1828693 2.6196159 8.1461242 -2163.0547 0 1519200 -2163.0547 -2163.0547 1.1889301 2.5716081 -0.081443189 1.0766253 -2163.0547 0 1519300 -2163.0547 -2163.0547 0.085003745 -0.32712444 0.29933128 0.2828044 -2163.0547 0 1519400 -2163.0547 -2163.0547 -0.25586524 -0.30898206 -0.14846314 -0.31015052 -2163.0547 0 1519500 -2163.0547 -2163.0547 -0.010360555 -0.01175954 -0.011198386 -0.0081237389 -2163.0547 0 1519600 -2163.0547 -2163.0547 -5.5588487e-05 -4.2315385e-05 -5.4286704e-05 -7.0163371e-05 -2163.0547 0 1519668 -2163.0547 -2163.0547 4.0927973e-07 2.7690239e-06 2.192191e-06 -3.7333757e-06 -2163.0547 0 Loop time of 1.38291 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.93721376 -2163.05471173 -2163.05471173 Force two-norm initial, final = 20.6027 1.97467e-08 Force max component initial, final = 20.1154 1.40121e-08 Final line search alpha, max atom move = 1 1.40121e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.905 | 0.905 | 0.905 | 0.0 | 65.44 Neigh | 0.31477 | 0.31477 | 0.31477 | 0.0 | 22.76 Comm | 0.058342 | 0.058342 | 0.058342 | 0.0 | 4.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1038 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 384 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519668 -2161.9153 -2161.9153 1550.3628 -462.03095 340.9319 4772.1875 -2161.9153 0 1519700 -2162.0003 -2162.0003 -203.54705 -433.15003 -620.99272 443.5016 -2162.0003 0 1519800 -2162.0083 -2162.0083 -156.07694 -205.34181 -301.02632 38.137309 -2162.0083 0 1519900 -2162.0089 -2162.0089 -3.2538513 -8.3422894 2.6250775 -4.0443421 -2162.0089 0 1520000 -2162.0089 -2162.0089 0.40086952 -0.2364965 0.96455283 0.47455223 -2162.0089 0 1520100 -2162.0089 -2162.0089 0.23544427 0.040027813 0.25998798 0.40631701 -2162.0089 0 1520200 -2162.0089 -2162.0089 -0.060176083 0.068946762 0.36589099 -0.615366 -2162.0089 0 1520300 -2162.0089 -2162.0089 -0.059710598 0.0010913802 -0.069625424 -0.11059775 -2162.0089 0 1520312 -2162.0089 -2162.0089 -0.023774891 -0.036817227 0.049393493 -0.083900939 -2162.0089 0 Loop time of 1.12021 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.91528667 -2162.00888072 -2162.00888072 Force two-norm initial, final = 18.3649 0.000424155 Force max component initial, final = 17.9196 0.000315041 Final line search alpha, max atom move = 1 0.000315041 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64739 | 0.64739 | 0.64739 | 0.0 | 57.79 Neigh | 0.34729 | 0.34729 | 0.34729 | 0.0 | 31.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 4.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.07475 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 424 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520312 -2161.0542 -2161.0542 1335.3578 -386.3551 292.15069 4100.2777 -2161.0542 0 1520400 -2161.1214 -2161.1214 -18.800474 10.347331 -57.482598 -9.2661534 -2161.1214 0 1520500 -2161.1231 -2161.1231 2.7172162 6.4233856 -2.7339905 4.4622534 -2161.1231 0 1520600 -2161.1231 -2161.1231 -5.0059206 -1.405023 -9.032223 -4.5805157 -2161.1231 0 1520700 -2161.1231 -2161.1231 -0.13974481 0.50194945 -0.34062915 -0.58055474 -2161.1231 0 1520800 -2161.1231 -2161.1231 0.72334948 0.4924189 2.1679665 -0.49033702 -2161.1231 0 1520900 -2161.1231 -2161.1231 0.12639933 0.19918559 0.13813088 0.041881535 -2161.1231 0 1521000 -2161.1231 -2161.1231 -0.020491775 0.0072847855 -0.049938361 -0.018821749 -2161.1231 0 1521100 -2161.1231 -2161.1231 -0.0054349657 -0.038107595 0.037247784 -0.015445087 -2161.1231 0 1521200 -2161.1231 -2161.1231 -0.0024213864 -0.00063289112 -0.0089845637 0.0023532956 -2161.1231 0 1521300 -2161.1231 -2161.1231 -0.00015811786 0.001137418 -0.002791306 0.0011795343 -2161.1231 0 1521400 -2161.1231 -2161.1231 4.6198513e-05 -3.2553016e-05 0.00012950351 4.1645047e-05 -2161.1231 0 1521500 -2161.1231 -2161.1231 -1.4365602e-08 -3.7257936e-08 -5.9001122e-08 5.3162253e-08 -2161.1231 0 1521600 -2161.1231 -2161.1231 1.2020889e-07 4.29246e-08 1.5257646e-07 1.651256e-07 -2161.1231 0 1521627 -2161.1231 -2161.1231 3.110994e-08 3.9756219e-08 1.0042603e-08 4.3530998e-08 -2161.1231 0 Loop time of 1.87058 on 1 procs for 1315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.05422809 -2161.12314052 -2161.12314052 Force two-norm initial, final = 15.7733 2.65477e-10 Force max component initial, final = 15.4028 1.63523e-10 Final line search alpha, max atom move = 1 1.63523e-10 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3223 | 1.3223 | 1.3223 | 0.0 | 70.69 Neigh | 0.32297 | 0.32297 | 0.32297 | 0.0 | 17.27 Comm | 0.074771 | 0.074771 | 0.074771 | 0.0 | 4.00 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.1491 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 394 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521627 -2160.3611 -2160.3611 1078.8283 -340.38757 230.79276 3346.0796 -2160.3611 0 1521700 -2160.4058 -2160.4058 -10.702779 -32.006256 -16.668782 16.566702 -2160.4058 0 1521800 -2160.4069 -2160.4069 -13.731094 19.562161 11.971725 -72.727169 -2160.4069 0 1521900 -2160.407 -2160.407 -0.29968069 -1.1518879 -0.56024717 0.81309303 -2160.407 0 1522000 -2160.407 -2160.407 0.22275783 0.30043913 2.0714646 -1.7036302 -2160.407 0 1522100 -2160.407 -2160.407 0.077909074 0.26818966 -0.175149 0.14068656 -2160.407 0 1522200 -2160.407 -2160.407 -0.46732776 -0.46822399 -0.693714 -0.2400453 -2160.407 0 1522300 -2160.407 -2160.407 -0.054391905 -0.096711372 -0.1169612 0.050496859 -2160.407 0 1522400 -2160.407 -2160.407 -0.042946561 -0.14465007 0.046145952 -0.030335566 -2160.407 0 1522500 -2160.407 -2160.407 -0.071099643 0.0070263102 -0.15157345 -0.068751792 -2160.407 0 1522600 -2160.407 -2160.407 -0.039374127 -0.027004039 -0.024317878 -0.066800463 -2160.407 0 1522700 -2160.407 -2160.407 -0.00052968387 -0.0034890519 -0.0023690727 0.004269073 -2160.407 0 1522729 -2160.407 -2160.407 0.0054855044 0.0047348531 0.005151311 0.0065703492 -2160.407 0 Loop time of 1.61138 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.36108255 -2160.40696473 -2160.40696473 Force two-norm initial, final = 12.8778 4.19857e-05 Force max component initial, final = 12.5741 2.46902e-05 Final line search alpha, max atom move = 1 2.46902e-05 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 68.63 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 19.44 Comm | 0.065473 | 0.065473 | 0.065473 | 0.0 | 4.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.07 Other | | 0.1254 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 384 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522729 -2159.8349 -2159.8349 805.46898 -280.25538 168.40823 2528.2541 -2159.8349 0 1522800 -2159.8609 -2159.8609 8.0868733 65.333553 32.008304 -73.081237 -2159.8609 0 1522900 -2159.8616 -2159.8616 15.503063 54.384707 -31.820827 23.94531 -2159.8616 0 1523000 -2159.8617 -2159.8617 -1.5966448 -0.48984167 -2.6056264 -1.6944662 -2159.8617 0 1523100 -2159.8617 -2159.8617 -1.0286536 1.2258104 -2.2927905 -2.0189809 -2159.8617 0 1523197 -2159.8617 -2159.8617 -0.15823309 -0.09194446 -0.10860961 -0.27414519 -2159.8617 0 Loop time of 0.813563 on 1 procs for 468 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 = -2159.83489477 -2159.8616646 -2159.8616646 Force two-norm initial, final = 9.74022 0.0013242 Force max component initial, final = 9.50362 0.0010305 Final line search alpha, max atom move = 1 0.0010305 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4719 | 0.4719 | 0.4719 | 0.0 | 58.00 Neigh | 0.25014 | 0.25014 | 0.25014 | 0.0 | 30.75 Comm | 0.036306 | 0.036306 | 0.036306 | 0.0 | 4.46 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.05 Other | | 0.05471 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 302 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523197 -2159.4725 -2159.4725 540.99426 -223.53837 115.09332 1731.4278 -2159.4725 0 1523200 -2159.4734 -2159.4734 313.08645 180.75005 132.63809 625.87123 -2159.4734 0 1523300 -2159.4852 -2159.4852 -2.482817 28.676236 -41.642099 5.5174124 -2159.4852 0 1523400 -2159.4853 -2159.4853 -6.2203455 -5.2675938 -9.1366225 -4.2568202 -2159.4853 0 1523500 -2159.4853 -2159.4853 -0.3807676 -0.79085768 -0.88909033 0.53764521 -2159.4853 0 1523600 -2159.4853 -2159.4853 -0.046762999 0.15246501 0.018752978 -0.31150698 -2159.4853 0 1523700 -2159.4853 -2159.4853 -0.11807945 -0.43287187 -0.0022978126 0.080931331 -2159.4853 0 1523800 -2159.4853 -2159.4853 -0.016901249 0.041708645 -0.019053315 -0.073359076 -2159.4853 0 1523900 -2159.4853 -2159.4853 -0.15528841 -0.28133958 -0.28898054 0.10445491 -2159.4853 0 1524000 -2159.4853 -2159.4853 -0.15795827 -0.17412929 -0.13070084 -0.16904469 -2159.4853 0 1524033 -2159.4853 -2159.4853 0.013548301 0.0099657429 0.023035016 0.0076441453 -2159.4853 0 Loop time of 1.22267 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.47247337 -2159.48526734 -2159.48526734 Force two-norm initial, final = 6.68518 0.000140093 Force max component initial, final = 6.50985 8.66197e-05 Final line search alpha, max atom move = 1 8.66197e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84269 | 0.84269 | 0.84269 | 0.0 | 68.92 Neigh | 0.23277 | 0.23277 | 0.23277 | 0.0 | 19.04 Comm | 0.05028 | 0.05028 | 0.05028 | 0.0 | 4.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.06 Other | | 0.09598 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 282 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524033 -2159.272 -2159.272 325.19772 -79.260703 72.519438 982.33444 -2159.272 0 1524100 -2159.2759 -2159.2759 -6.9010174 17.128091 -16.245572 -21.585572 -2159.2759 0 1524200 -2159.2761 -2159.2761 1.0108993 -0.69969529 3.9976359 -0.2652426 -2159.2761 0 1524300 -2159.2761 -2159.2761 -0.96284329 0.077233465 0.53952696 -3.5052903 -2159.2761 0 1524400 -2159.2761 -2159.2761 0.029397373 0.14525314 0.096523455 -0.15358448 -2159.2761 0 1524500 -2159.2761 -2159.2761 0.031202765 0.029800211 0.029851652 0.033956432 -2159.2761 0 1524600 -2159.2761 -2159.2761 0.0015077378 -0.0031035622 0.0043125941 0.0033141813 -2159.2761 0 1524700 -2159.2761 -2159.2761 0.0019405552 -0.0054502689 0.0056335376 0.0056383969 -2159.2761 0 1524800 -2159.2761 -2159.2761 -0.00023119584 0.0012918092 -0.00098941681 -0.00099597994 -2159.2761 0 1524900 -2159.2761 -2159.2761 -5.2634648e-06 -5.1907057e-06 -4.2218933e-06 -6.3777955e-06 -2159.2761 0 1524928 -2159.2761 -2159.2761 -3.1329269e-06 -2.315783e-05 7.6965645e-06 6.0624853e-06 -2159.2761 0 Loop time of 1.22713 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.27200043 -2159.27606836 -2159.27606836 Force two-norm initial, final = 3.77436 9.48147e-08 Force max component initial, final = 3.69398 8.70915e-08 Final line search alpha, max atom move = 1 8.70915e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90382 | 0.90382 | 0.90382 | 0.0 | 73.65 Neigh | 0.17142 | 0.17142 | 0.17142 | 0.0 | 13.97 Comm | 0.048417 | 0.048417 | 0.048417 | 0.0 | 3.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1025 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524928 -2159.2311 -2159.2311 51.268467 -39.72267 9.4045306 184.12354 -2159.2311 0 1525000 -2159.2313 -2159.2313 -1.0205483 9.6427246 -5.4704648 -7.2339049 -2159.2313 0 1525100 -2159.2313 -2159.2313 3.1280839 6.5214363 0.4429513 2.4198641 -2159.2313 0 1525200 -2159.2313 -2159.2313 0.068071771 0.099986506 0.068789465 0.035439343 -2159.2313 0 1525300 -2159.2313 -2159.2313 0.1718551 0.12580192 0.16320523 0.22655814 -2159.2313 0 1525400 -2159.2313 -2159.2313 0.0024609632 -0.0017594092 -0.005428541 0.01457084 -2159.2313 0 1525500 -2159.2313 -2159.2313 0.0036259869 0.0026889338 0.0042800331 0.0039089939 -2159.2313 0 1525600 -2159.2313 -2159.2313 4.6505582e-08 0.00040324848 -3.5399234e-06 -0.00039956904 -2159.2313 0 1525700 -2159.2313 -2159.2313 -1.3445098e-08 -8.526334e-06 -1.1076501e-05 1.95625e-05 -2159.2313 0 1525714 -2159.2313 -2159.2313 1.0556651e-06 -7.7436795e-07 -1.5226338e-06 5.463997e-06 -2159.2313 0 Loop time of 1.06643 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.23108513 -2159.23125692 -2159.23125692 Force two-norm initial, final = 0.722673 2.17635e-08 Force max component initial, final = 0.692444 2.05488e-08 Final line search alpha, max atom move = 1 2.05488e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79405 | 0.79405 | 0.79405 | 0.0 | 74.46 Neigh | 0.14022 | 0.14022 | 0.14022 | 0.0 | 13.15 Comm | 0.041567 | 0.041567 | 0.041567 | 0.0 | 3.90 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.07 Other | | 0.08966 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525714 -2159.3508 -2159.3508 -151.64444 91.122699 -25.203941 -520.85208 -2159.3508 0 1525800 -2159.352 -2159.352 -16.210202 -2.6034877 -16.079595 -29.947525 -2159.352 0 1525900 -2159.3521 -2159.3521 1.9343678 1.8688493 1.3615714 2.5726828 -2159.3521 0 1526000 -2159.3521 -2159.3521 -0.12034578 0.21501427 -0.58286657 0.0068149663 -2159.3521 0 1526100 -2159.3521 -2159.3521 0.0042208704 -0.0017634467 0.0017410689 0.012684989 -2159.3521 0 1526200 -2159.3521 -2159.3521 -0.045661204 -0.057573564 -0.062190763 -0.017219285 -2159.3521 0 1526300 -2159.3521 -2159.3521 0.0012209075 0.0029969412 0.0015956089 -0.00092982776 -2159.3521 0 1526400 -2159.3521 -2159.3521 0.0019857565 -0.0083552247 -0.014390422 0.028702916 -2159.3521 0 1526500 -2159.3521 -2159.3521 -0.00012998436 -0.00021271474 -0.00017324405 -3.9942838e-06 -2159.3521 0 1526600 -2159.3521 -2159.3521 -1.3792399e-06 -4.490177e-06 -3.6845113e-06 4.0369685e-06 -2159.3521 0 1526639 -2159.3521 -2159.3521 -9.7804003e-07 -3.7893449e-07 -1.0762107e-06 -1.4789749e-06 -2159.3521 0 Loop time of 1.28755 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.35084007 -2159.35207427 -2159.35207427 Force two-norm initial, final = 2.02319 7.02923e-09 Force max component initial, final = 1.95883 5.56218e-09 Final line search alpha, max atom move = 1 5.56218e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93564 | 0.93564 | 0.93564 | 0.0 | 72.67 Neigh | 0.19408 | 0.19408 | 0.19408 | 0.0 | 15.07 Comm | 0.050978 | 0.050978 | 0.050978 | 0.0 | 3.96 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1059 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 234 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526639 -2159.6307 -2159.6307 -394.63909 149.49363 -83.671187 -1249.7397 -2159.6307 0 1526700 -2159.6375 -2159.6375 28.960253 52.915519 11.669417 22.295822 -2159.6375 0 1526800 -2159.6378 -2159.6378 19.957246 37.523313 3.0343134 19.314112 -2159.6378 0 1526900 -2159.6378 -2159.6378 1.33269 0.73802078 -0.79838698 4.0584361 -2159.6378 0 1527000 -2159.6378 -2159.6378 -0.73420551 -0.38165845 -0.58039836 -1.2405597 -2159.6378 0 1527100 -2159.6378 -2159.6378 -0.25352066 0.12859551 0.12492733 -1.0140848 -2159.6378 0 1527200 -2159.6378 -2159.6378 -0.1719083 -0.67103977 0.28803339 -0.13271852 -2159.6378 0 1527300 -2159.6378 -2159.6378 -0.051824148 -0.14317975 0.058373556 -0.070666254 -2159.6378 0 1527377 -2159.6378 -2159.6378 -0.019307805 0.027642067 -0.014422106 -0.071143377 -2159.6378 0 Loop time of 1.19963 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.63069951 -2159.63779669 -2159.63779669 Force two-norm initial, final = 4.81968 0.000350379 Force max component initial, final = 4.69983 0.000267545 Final line search alpha, max atom move = 1 0.000267545 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74442 | 0.74442 | 0.74442 | 0.0 | 62.05 Neigh | 0.31744 | 0.31744 | 0.31744 | 0.0 | 26.46 Comm | 0.051695 | 0.051695 | 0.051695 | 0.0 | 4.31 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.08528 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 382 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527377 -2160.0729 -2160.0729 -623.02015 207.91971 -130.87132 -1946.1088 -2160.0729 0 1527400 -2160.0882 -2160.0882 353.12082 491.29148 254.51826 313.55271 -2160.0882 0 1527500 -2160.0904 -2160.0904 0.26970385 -0.54380875 8.9840086 -7.6310883 -2160.0904 0 1527600 -2160.0904 -2160.0904 0.65081249 -1.976614 -0.082519337 4.0115708 -2160.0904 0 1527700 -2160.0905 -2160.0905 0.8471479 1.4435117 0.46828764 0.62964432 -2160.0905 0 1527800 -2160.0905 -2160.0905 0.31708206 -0.63901144 1.4909165 0.099341138 -2160.0905 0 1527900 -2160.0905 -2160.0905 1.0049674 0.75161898 0.51766456 1.7456186 -2160.0905 0 1528000 -2160.0905 -2160.0905 -0.071183572 -0.14452698 -0.20764856 0.13862482 -2160.0905 0 1528022 -2160.0905 -2160.0905 -0.084643528 -0.18073626 -0.21215504 0.13896072 -2160.0905 0 Loop time of 1.01604 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.07288813 -2160.09045558 -2160.09045558 Force two-norm initial, final = 7.49502 0.00118407 Force max component initial, final = 7.31774 0.000797606 Final line search alpha, max atom move = 1 0.000797606 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65065 | 0.65065 | 0.65065 | 0.0 | 64.04 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 24.46 Comm | 0.042695 | 0.042695 | 0.042695 | 0.0 | 4.20 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.07351 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 300 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528022 -2160.6805 -2160.6805 -855.09479 261.1569 -190.22069 -2636.2206 -2160.6805 0 1528100 -2160.7124 -2160.7124 -122.46928 -168.45737 -93.958234 -104.99222 -2160.7124 0 1528200 -2160.7131 -2160.7131 -32.828699 -52.676883 -62.518163 16.708949 -2160.7131 0 1528300 -2160.7131 -2160.7131 -0.46824855 1.1180453 -2.0278205 -0.49497035 -2160.7131 0 1528400 -2160.7131 -2160.7131 0.017634131 0.033972987 0.18591534 -0.16698593 -2160.7131 0 1528469 -2160.7131 -2160.7131 -0.077183873 -0.035559589 -0.11610738 -0.079884646 -2160.7131 0 Loop time of 0.786006 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.68051327 -2160.71311386 -2160.71311386 Force two-norm initial, final = 10.1459 0.000662722 Force max component initial, final = 9.91081 0.000436401 Final line search alpha, max atom move = 1 0.000436401 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45109 | 0.45109 | 0.45109 | 0.0 | 57.39 Neigh | 0.24775 | 0.24775 | 0.24775 | 0.0 | 31.52 Comm | 0.034998 | 0.034998 | 0.034998 | 0.0 | 4.45 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.05 Other | | 0.05171 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 300 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528469 -2161.4553 -2161.4553 -1069.2901 304.63884 -233.13142 -3279.3778 -2161.4553 0 1528500 -2161.5016 -2161.5016 -588.29765 -200.626 -727.67267 -836.59429 -2161.5016 0 1528600 -2161.5067 -2161.5067 -6.9258714 5.0549403 -3.5156162 -22.316938 -2161.5067 0 1528700 -2161.5069 -2161.5069 7.1093258 15.712271 11.216359 -5.6006526 -2161.5069 0 1528800 -2161.5069 -2161.5069 2.257012 0.93304325 1.9804917 3.8575009 -2161.5069 0 1528900 -2161.5069 -2161.5069 0.21455859 0.48148479 -0.28989933 0.45209031 -2161.5069 0 1529000 -2161.5069 -2161.5069 -0.0053127503 -0.088984873 0.057750879 0.015295742 -2161.5069 0 1529055 -2161.5069 -2161.5069 -0.0011572014 0.0010825258 -0.00067095288 -0.003883177 -2161.5069 0 Loop time of 0.998044 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.4553358 -2161.50690596 -2161.50690596 Force two-norm initial, final = 12.6122 5.02173e-05 Force max component initial, final = 12.3255 1.4595e-05 Final line search alpha, max atom move = 1 1.4595e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59102 | 0.59102 | 0.59102 | 0.0 | 59.22 Neigh | 0.29416 | 0.29416 | 0.29416 | 0.0 | 29.47 Comm | 0.044213 | 0.044213 | 0.044213 | 0.0 | 4.43 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.06801 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 354 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529055 -2162.3951 -2162.3951 -1245.5451 355.8095 -266.05434 -3826.3905 -2162.3951 0 1529100 -2162.462 -2162.462 -643.90487 -580.68382 -1073.9476 -277.08322 -2162.462 0 1529200 -2162.4673 -2162.4673 -5.8766265 6.2971246 -9.9315222 -13.995482 -2162.4673 0 1529300 -2162.4675 -2162.4675 0.53364405 5.2418149 -7.6062473 3.9653645 -2162.4675 0 1529400 -2162.4676 -2162.4676 -3.2822002 -3.6951705 -1.6888511 -4.462579 -2162.4676 0 1529500 -2162.4676 -2162.4676 -4.0375499 -5.0138315 -1.4446078 -5.6542105 -2162.4676 0 1529600 -2162.4676 -2162.4676 0.0061721324 0.00022472264 -0.00033247286 0.018624147 -2162.4676 0 1529678 -2162.4676 -2162.4676 0.0206936 0.0085952089 0.03571982 0.017765772 -2162.4676 0 Loop time of 1.09638 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.39514683 -2162.46755773 -2162.46755773 Force two-norm initial, final = 14.7173 0.000154186 Force max component initial, final = 14.3768 0.000134164 Final line search alpha, max atom move = 1 0.000134164 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62938 | 0.62938 | 0.62938 | 0.0 | 57.40 Neigh | 0.34434 | 0.34434 | 0.34434 | 0.0 | 31.41 Comm | 0.049209 | 0.049209 | 0.049209 | 0.0 | 4.49 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.05 Other | | 0.07279 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 414 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529678 -2163.4842 -2163.4842 -1411.394 370.58632 -302.22901 -4302.5393 -2163.4842 0 1529700 -2163.5661 -2163.5661 -82.75579 -48.559046 -50.00858 -149.69974 -2163.5661 0 1529800 -2163.5773 -2163.5773 14.380493 27.27984 -14.531168 30.392807 -2163.5773 0 1529900 -2163.5779 -2163.5779 -11.638343 -14.213194 -17.738121 -2.9637159 -2163.5779 0 1530000 -2163.5779 -2163.5779 -0.50898971 0.5692381 1.1269431 -3.2231503 -2163.5779 0 1530100 -2163.5779 -2163.5779 -0.27685082 -0.1262082 -1.7056204 1.0012762 -2163.5779 0 1530200 -2163.5779 -2163.5779 0.34604185 0.51811125 0.096586484 0.42342781 -2163.5779 0 1530300 -2163.5779 -2163.5779 -0.091194515 0.023321044 0.02284974 -0.31975433 -2163.5779 0 1530400 -2163.5779 -2163.5779 -0.073567064 -0.10147232 -0.045308661 -0.073920207 -2163.5779 0 1530500 -2163.5779 -2163.5779 0.0030284538 0.0023980312 0.0025898221 0.0040975081 -2163.5779 0 1530600 -2163.5779 -2163.5779 -1.2535676e-05 4.3805654e-05 -0.00022811762 0.00014670494 -2163.5779 0 1530699 -2163.5779 -2163.5779 -2.3382702e-05 0.00013956821 -0.00016087838 -4.8837938e-05 -2163.5779 0 Loop time of 1.78104 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.48423296 -2163.5779165 -2163.5779165 Force two-norm initial, final = 16.5391 1.55672e-06 Force max component initial, final = 16.1597 6.04011e-07 Final line search alpha, max atom move = 1 6.04011e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2873 | 1.2873 | 1.2873 | 0.0 | 72.28 Neigh | 0.31212 | 0.31212 | 0.31212 | 0.0 | 17.52 Comm | 0.062966 | 0.062966 | 0.062966 | 0.0 | 3.54 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1176 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 374 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530699 -2164.6921 -2164.6921 -1528.3488 358.12112 -338.153 -4605.0145 -2164.6921 0 1530700 -2164.6965 -2164.6965 629.88301 1133.9711 845.85759 -90.179679 -2164.6965 0 1530800 -2164.8006 -2164.8006 12.0227 137.38997 -47.150658 -54.171214 -2164.8006 0 1530900 -2164.802 -2164.802 -16.731749 -5.4780536 16.045193 -60.762385 -2164.802 0 1531000 -2164.8021 -2164.8021 -6.2097294 -0.58774271 -26.266916 8.2254702 -2164.8021 0 1531100 -2164.8021 -2164.8021 7.9772708 28.398899 -22.774661 18.307574 -2164.8021 0 1531200 -2164.8021 -2164.8021 0.80641061 -2.0373333 3.0555314 1.4010337 -2164.8021 0 1531300 -2164.8021 -2164.8021 -1.8156967 -3.5159931 0.21413779 -2.1452347 -2164.8021 0 1531400 -2164.8021 -2164.8021 -0.17223621 -0.13965981 -0.18434517 -0.19270365 -2164.8021 0 1531500 -2164.8021 -2164.8021 0.0066690059 0.045649702 0.13915229 -0.16479498 -2164.8021 0 1531600 -2164.8021 -2164.8021 -0.023200451 0.064535014 -0.083314617 -0.050821751 -2164.8021 0 1531700 -2164.8021 -2164.8021 -0.0043595581 0.0068133414 -0.013000818 -0.0068911981 -2164.8021 0 1531800 -2164.8021 -2164.8021 0.0033194335 -0.010762162 0.0073703703 0.013350092 -2164.8021 0 1531900 -2164.8021 -2164.8021 -7.707402e-05 -1.3890928e-05 -9.9861917e-05 -0.00011746922 -2164.8021 0 1532000 -2164.8021 -2164.8021 2.413455e-06 2.7294784e-06 -4.49812e-06 9.0090065e-06 -2164.8021 0 1532059 -2164.8021 -2164.8021 6.8948304e-09 -3.3535978e-09 5.9724141e-09 1.8065675e-08 -2164.8021 0 Loop time of 2.1209 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.69208105 -2164.80211484 -2164.80211484 Force two-norm initial, final = 17.695 9.42728e-11 Force max component initial, final = 17.2885 6.78263e-11 Final line search alpha, max atom move = 1 6.78263e-11 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 65.73 Neigh | 0.48051 | 0.48051 | 0.48051 | 0.0 | 22.66 Comm | 0.088079 | 0.088079 | 0.088079 | 0.0 | 4.15 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.06 Other | | 0.1568 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 575 Dangerous builds = 403 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532059 -2165.9519 -2165.9519 -1539.319 331.08768 -311.62103 -4637.4237 -2165.9519 0 1532100 -2166.0571 -2166.0571 -293.10212 26.740386 -653.64723 -252.3995 -2166.0571 0 1532200 -2166.0653 -2166.0653 57.47076 147.94995 72.99277 -48.530437 -2166.0653 0 1532300 -2166.0658 -2166.0658 7.6816334 6.120275 3.4454007 13.479225 -2166.0658 0 1532400 -2166.0659 -2166.0659 -4.3447576 -10.142475 -0.14828405 -2.7435133 -2166.0659 0 1532500 -2166.0659 -2166.0659 -2.1720048 2.4134329 -6.796353 -2.1330943 -2166.0659 0 1532600 -2166.0659 -2166.0659 -1.5941236 0.51580258 -4.5775576 -0.72061565 -2166.0659 0 1532700 -2166.0659 -2166.0659 0.0036915298 0.014928923 0.014800736 -0.018655069 -2166.0659 0 1532800 -2166.0659 -2166.0659 0.0028093819 0.0044471137 0.0021382873 0.0018427447 -2166.0659 0 1532900 -2166.0659 -2166.0659 0.0025147914 0.0018946999 -0.00065971819 0.0063093924 -2166.0659 0 1533000 -2166.0659 -2166.0659 -0.00048684587 -0.0017416969 0.0024428625 -0.0021617032 -2166.0659 0 1533100 -2166.0659 -2166.0659 -8.4367264e-05 -0.0020235392 0.0048007082 -0.0030302708 -2166.0659 0 1533200 -2166.0659 -2166.0659 -3.4309922e-05 -3.4632997e-05 -3.7068455e-05 -3.1228315e-05 -2166.0659 0 1533300 -2166.0659 -2166.0659 5.5921503e-08 2.2480524e-08 5.9676517e-08 8.5607468e-08 -2166.0659 0 1533311 -2166.0659 -2166.0659 -1.3999835e-08 -1.7653063e-08 -8.7563224e-09 -1.559012e-08 -2166.0659 0 Loop time of 1.87705 on 1 procs for 1252 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 = -2165.95185278 -2166.06586404 -2166.06586404 Force two-norm initial, final = 17.8049 1.37893e-10 Force max component initial, final = 17.4023 6.62071e-11 Final line search alpha, max atom move = 1 6.62071e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 68.53 Neigh | 0.3691 | 0.3691 | 0.3691 | 0.0 | 19.66 Comm | 0.076366 | 0.076366 | 0.076366 | 0.0 | 4.07 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.06 Other | | 0.144 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 444 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533311 -2167.1476 -2167.1476 -1434.4484 259.31571 -291.14573 -4271.5151 -2167.1476 0 1533400 -2167.2433 -2167.2433 13.551102 -72.510623 -60.237986 173.40191 -2167.2433 0 1533500 -2167.2448 -2167.2448 -62.599778 -111.00591 -10.965923 -65.827504 -2167.2448 0 1533600 -2167.2449 -2167.2449 0.25844956 3.2864849 -6.7006269 4.1894907 -2167.2449 0 1533700 -2167.2449 -2167.2449 5.2585204 5.236759 8.9513449 1.5874574 -2167.2449 0 1533800 -2167.2449 -2167.2449 1.4814298 2.8429855 2.0498515 -0.44854756 -2167.2449 0 1533900 -2167.2449 -2167.2449 0.10992046 0.036948965 0.14905646 0.14375595 -2167.2449 0 1534000 -2167.2449 -2167.2449 0.024760638 0.00053475415 0.005746122 0.068001039 -2167.2449 0 1534050 -2167.2449 -2167.2449 0.16500433 0.078876534 0.17820407 0.23793239 -2167.2449 0 Loop time of 1.25318 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.14755939 -2167.24494036 -2167.24494036 Force two-norm initial, final = 16.3899 0.00116477 Force max component initial, final = 16.0222 0.000892537 Final line search alpha, max atom move = 1 0.000892537 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74815 | 0.74815 | 0.74815 | 0.0 | 59.70 Neigh | 0.36371 | 0.36371 | 0.36371 | 0.0 | 29.02 Comm | 0.054754 | 0.054754 | 0.054754 | 0.0 | 4.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.08579 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 436 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534050 -2168.1049 -2168.1049 -1154.3437 117.05618 -211.04927 -3369.0379 -2168.1049 0 1534100 -2168.1597 -2168.1597 -200.70213 -296.65814 -275.53401 -29.914258 -2168.1597 0 1534200 -2168.1642 -2168.1642 0.47346149 -0.19452236 7.9954599 -6.3805531 -2168.1642 0 1534300 -2168.1643 -2168.1643 -8.8084851 -4.0831158 -4.144116 -18.198224 -2168.1643 0 1534400 -2168.1643 -2168.1643 -0.21147716 -1.084276 -0.3133385 0.76318299 -2168.1643 0 1534500 -2168.1643 -2168.1643 0.20480876 0.36898678 -0.31046819 0.5559077 -2168.1643 0 1534600 -2168.1643 -2168.1643 -0.28757745 -0.61798408 -0.54518727 0.30043899 -2168.1643 0 1534700 -2168.1643 -2168.1643 -0.17012068 0.0086483856 -0.15792142 -0.36108901 -2168.1643 0 1534800 -2168.1643 -2168.1643 -0.00029780092 0.011239789 0.00097783131 -0.013111024 -2168.1643 0 1534900 -2168.1643 -2168.1643 0.012524922 0.080583648 -0.056703707 0.013694825 -2168.1643 0 1535000 -2168.1643 -2168.1643 7.6675135e-05 6.8096308e-05 8.3814639e-05 7.8114457e-05 -2168.1643 0 1535100 -2168.1643 -2168.1643 -8.0931741e-07 -1.6323616e-06 3.1566625e-07 -1.1112569e-06 -2168.1643 0 1535123 -2168.1643 -2168.1643 -3.047784e-07 -1.3746747e-07 -3.5687033e-07 -4.1999741e-07 -2168.1643 0 Loop time of 1.60575 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.10494551 -2168.16428677 -2168.16428677 Force two-norm initial, final = 12.9027 2.15141e-09 Force max component initial, final = 12.6321 1.57487e-09 Final line search alpha, max atom move = 1 1.57487e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 67.52 Neigh | 0.33269 | 0.33269 | 0.33269 | 0.0 | 20.72 Comm | 0.065407 | 0.065407 | 0.065407 | 0.0 | 4.07 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.06 Other | | 0.1223 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 402 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535123 -2168.6204 -2168.6204 -602.83469 -5.9643383 -53.819454 -1748.7203 -2168.6204 0 1535200 -2168.6358 -2168.6358 -69.800333 19.556051 -16.259983 -212.69707 -2168.6358 0 1535300 -2168.6361 -2168.6361 -18.226526 -16.356404 -13.826011 -24.497163 -2168.6361 0 1535400 -2168.6361 -2168.6361 -0.10980392 2.3025236 -3.4822344 0.85029909 -2168.6361 0 1535500 -2168.6361 -2168.6361 -0.13633326 1.1865258 -1.9193356 0.32381006 -2168.6361 0 1535600 -2168.6361 -2168.6361 -0.062712599 -0.10201677 0.020886324 -0.10700736 -2168.6361 0 1535700 -2168.6361 -2168.6361 -0.023055805 -0.011199484 -0.032023524 -0.025944409 -2168.6361 0 1535712 -2168.6361 -2168.6361 -0.071451143 -0.047281812 -0.074720226 -0.09235139 -2168.6361 0 Loop time of 0.912955 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.62037674 -2168.63613965 -2168.63613965 Force two-norm initial, final = 6.68605 0.000533606 Force max component initial, final = 6.55481 0.000346178 Final line search alpha, max atom move = 1 0.000346178 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59441 | 0.59441 | 0.59441 | 0.0 | 65.11 Neigh | 0.21269 | 0.21269 | 0.21269 | 0.0 | 23.30 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 4.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.06 Other | | 0.0672 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 258 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535712 -2168.5501 -2168.5501 116.57749 -138.33742 151.08439 336.98549 -2168.5501 0 1535800 -2168.5506 -2168.5506 7.9514515 18.819096 -6.2158433 11.251102 -2168.5506 0 1535900 -2168.5506 -2168.5506 -0.68167789 -0.40522893 -1.4704006 -0.16940415 -2168.5506 0 1536000 -2168.5506 -2168.5506 -0.21153067 0.32244283 -0.41297142 -0.54406343 -2168.5506 0 1536100 -2168.5506 -2168.5506 0.014424776 0.034548497 0.0054188547 0.0033069781 -2168.5506 0 1536200 -2168.5506 -2168.5506 -0.09366041 -0.054263429 -0.11629596 -0.11042185 -2168.5506 0 1536300 -2168.5506 -2168.5506 -0.022920594 -0.02590598 -0.0083656455 -0.034490157 -2168.5506 0 1536400 -2168.5506 -2168.5506 -0.10379578 -0.17563646 -0.078751584 -0.056999304 -2168.5506 0 1536500 -2168.5506 -2168.5506 -0.0015612816 -0.0013963128 -0.0016651188 -0.0016224133 -2168.5506 0 1536600 -2168.5506 -2168.5506 7.4739278e-05 -4.984248e-05 0.0002650348 9.0255153e-06 -2168.5506 0 1536700 -2168.5506 -2168.5506 2.52146e-07 2.5984894e-06 -4.1467606e-06 2.3047092e-06 -2168.5506 0 1536795 -2168.5506 -2168.5506 8.0247132e-09 -1.3177676e-08 -8.4512937e-08 1.2176475e-07 -2168.5506 0 Loop time of 1.43749 on 1 procs for 1083 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 = -2168.55005291 -2168.55061686 -2168.55061686 Force two-norm initial, final = 1.49845 6.15508e-10 Force max component initial, final = 1.26295 4.56345e-10 Final line search alpha, max atom move = 1 4.56345e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 76.07 Neigh | 0.16497 | 0.16497 | 0.16497 | 0.0 | 11.48 Comm | 0.054662 | 0.054662 | 0.054662 | 0.0 | 3.80 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.07 Other | | 0.1231 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 200 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536795 -2167.9143 -2167.9143 802.60325 -339.48283 339.21347 2408.0791 -2167.9143 0 1536800 -2167.9279 -2167.9279 -3407.8364 -4479.5778 -3841.0027 -1902.9287 -2167.9279 0 1536900 -2167.9415 -2167.9415 -6.3567979 -8.2119634 -3.069271 -7.7891593 -2167.9415 0 1537000 -2167.9418 -2167.9418 7.0986124 4.3636276 11.197044 5.7351657 -2167.9418 0 1537100 -2167.9418 -2167.9418 -0.40898009 -0.54700257 0.38108244 -1.0610201 -2167.9418 0 1537200 -2167.9418 -2167.9418 1.3312031 2.0179553 -1.278432 3.254086 -2167.9418 0 1537300 -2167.9418 -2167.9418 0.24858058 0.47168503 -0.08272187 0.35677858 -2167.9418 0 1537400 -2167.9418 -2167.9418 -0.034345411 0.29299504 -0.16155818 -0.2344731 -2167.9418 0 1537500 -2167.9418 -2167.9418 0.14138699 0.023405775 0.2173582 0.183397 -2167.9418 0 1537600 -2167.9418 -2167.9418 0.02134982 -0.0045062079 0.045788513 0.022767156 -2167.9418 0 1537700 -2167.9418 -2167.9418 0.027909469 0.026484339 0.024098351 0.033145716 -2167.9418 0 1537800 -2167.9418 -2167.9418 -0.024233521 -0.0083910479 -0.024060325 -0.040249191 -2167.9418 0 1537882 -2167.9418 -2167.9418 0.00086507506 0.021098726 0.026019517 -0.044523018 -2167.9418 0 Loop time of 1.62225 on 1 procs for 1087 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.91426605 -2167.94182813 -2167.94182813 Force two-norm initial, final = 9.37942 0.000209543 Force max component initial, final = 9.02522 0.000166859 Final line search alpha, max atom move = 1 0.000166859 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 67.79 Neigh | 0.33174 | 0.33174 | 0.33174 | 0.0 | 20.45 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 4.01 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.06 Other | | 0.1244 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 372 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537882 -2166.8948 -2166.8948 1380.4672 -422.71156 480.14952 4083.9636 -2166.8948 0 1537900 -2166.9571 -2166.9571 -115.1417 -24.507453 -72.527737 -248.38991 -2166.9571 0 1538000 -2166.9673 -2166.9673 -14.140487 -6.4543433 -16.822421 -19.144697 -2166.9673 0 1538100 -2166.9681 -2166.9681 -6.1404233 -65.563562 79.42084 -32.278549 -2166.9681 0 1538200 -2166.9682 -2166.9682 1.4382598 -3.8405968 2.5993202 5.5560561 -2166.9682 0 1538300 -2166.9682 -2166.9682 -6.574354 -3.531038 -4.1715632 -12.020461 -2166.9682 0 1538400 -2166.9682 -2166.9682 -0.075639595 -0.54174535 0.30778571 0.0070408559 -2166.9682 0 1538500 -2166.9682 -2166.9682 0.10623755 0.54281271 -0.19489553 -0.029204531 -2166.9682 0 1538600 -2166.9682 -2166.9682 0.037657843 -0.02599376 0.07026938 0.068697911 -2166.9682 0 1538700 -2166.9682 -2166.9682 0.10175611 0.2623256 0.07675759 -0.033814851 -2166.9682 0 1538800 -2166.9682 -2166.9682 0.10488038 0.052123687 0.14785189 0.11466556 -2166.9682 0 1538900 -2166.9682 -2166.9682 0.029236961 0.037165469 0.023230872 0.027314544 -2166.9682 0 1539000 -2166.9682 -2166.9682 -0.014441742 -0.036283428 0.014982351 -0.022024148 -2166.9682 0 1539100 -2166.9682 -2166.9682 0.0006543125 0.00047039697 -8.2275928e-05 0.0015748164 -2166.9682 0 1539119 -2166.9682 -2166.9682 -1.3104373e-05 -2.8460844e-05 3.3968495e-05 -4.4820771e-05 -2166.9682 0 Loop time of 1.8125 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.89478959 -2166.96817278 -2166.96817278 Force two-norm initial, final = 15.7845 1.422e-06 Force max component initial, final = 15.3091 2.79391e-07 Final line search alpha, max atom move = 1 2.79391e-07 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 69.00 Neigh | 0.34451 | 0.34451 | 0.34451 | 0.0 | 19.01 Comm | 0.07367 | 0.07367 | 0.07367 | 0.0 | 4.06 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.06 Other | | 0.1422 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 414 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539119 -2165.7119 -2165.7119 1679.404 -467.07026 550.48869 4954.7934 -2165.7119 0 1539200 -2165.8139 -2165.8139 -431.82171 -149.84373 -770.31152 -375.30989 -2165.8139 0 1539300 -2165.8168 -2165.8168 56.365041 24.38349 72.213794 72.49784 -2165.8168 0 1539400 -2165.8168 -2165.8168 -0.78942734 1.111063 -3.967634 0.488289 -2165.8168 0 1539500 -2165.8169 -2165.8169 -7.8400593 -4.6735513 -9.8971864 -8.9494402 -2165.8169 0 1539600 -2165.8169 -2165.8169 -0.49487079 -0.728292 -0.40609026 -0.35023011 -2165.8169 0 1539700 -2165.8169 -2165.8169 0.02306313 -0.25493653 0.16267961 0.16144631 -2165.8169 0 1539800 -2165.8169 -2165.8169 0.13032286 0.17072342 0.065864694 0.15438046 -2165.8169 0 1539900 -2165.8169 -2165.8169 0.038640753 0.056524213 0.023315331 0.036082716 -2165.8169 0 1540000 -2165.8169 -2165.8169 -0.0012011143 0.019882414 -0.016495086 -0.0069906708 -2165.8169 0 1540100 -2165.8169 -2165.8169 0.0017152993 0.0018658814 0.0018941978 0.0013858188 -2165.8169 0 1540200 -2165.8169 -2165.8169 0.00027570252 0.00019962039 0.00022196616 0.00040552102 -2165.8169 0 1540300 -2165.8169 -2165.8169 9.2309282e-08 2.6916417e-07 3.1229945e-07 -3.0453578e-07 -2165.8169 0 1540358 -2165.8169 -2165.8169 -1.5138892e-07 1.4417255e-06 1.4174524e-06 -3.3133446e-06 -2165.8169 0 Loop time of 1.76047 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.71190388 -2165.81685568 -2165.81685568 Force two-norm initial, final = 19.1233 1.45762e-08 Force max component initial, final = 18.5794 1.24235e-08 Final line search alpha, max atom move = 1 1.24235e-08 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 71.10 Neigh | 0.29504 | 0.29504 | 0.29504 | 0.0 | 16.76 Comm | 0.070557 | 0.070557 | 0.070557 | 0.0 | 4.01 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.06 Other | | 0.1418 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 358 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540358 -2164.529 -2164.529 1697.9141 -566.34975 530.16541 5129.9266 -2164.529 0 1540400 -2164.6335 -2164.6335 33.687895 20.614183 113.19971 -32.750205 -2164.6335 0 1540500 -2164.6396 -2164.6396 -7.2666692 60.805374 -48.52601 -34.079372 -2164.6396 0 1540600 -2164.6402 -2164.6402 -8.0185555 -85.618985 -9.2531802 70.816498 -2164.6402 0 1540700 -2164.6403 -2164.6403 -2.5289692 -1.8168676 -5.6067322 -0.16330788 -2164.6403 0 1540800 -2164.6403 -2164.6403 6.95526 13.868849 7.0560104 -0.059079636 -2164.6403 0 1540900 -2164.6403 -2164.6403 -0.3790476 1.6109679 -0.96082463 -1.787286 -2164.6403 0 1541000 -2164.6403 -2164.6403 -0.24397395 -0.59690029 -0.58910464 0.45408308 -2164.6403 0 1541100 -2164.6403 -2164.6403 -0.017957619 -0.13294995 0.075018893 0.0040582003 -2164.6403 0 1541200 -2164.6403 -2164.6403 0.0048559228 0.0031091132 0.0048109162 0.0066477389 -2164.6403 0 1541300 -2164.6403 -2164.6403 -0.014203199 -0.015215939 -0.0097552438 -0.017638415 -2164.6403 0 1541400 -2164.6403 -2164.6403 0.0077585935 -0.0087364265 0.014609468 0.017402739 -2164.6403 0 1541500 -2164.6403 -2164.6403 1.8816587e-05 2.3148267e-05 2.0695082e-05 1.2606411e-05 -2164.6403 0 1541600 -2164.6403 -2164.6403 -5.3101569e-08 -5.1587451e-07 5.912963e-07 -2.3472649e-07 -2164.6403 0 1541673 -2164.6403 -2164.6403 1.2149533e-07 2.9830296e-07 -1.742747e-08 8.3610491e-08 -2164.6403 0 Loop time of 1.95312 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.52895982 -2164.64032992 -2164.64032992 Force two-norm initial, final = 19.8196 1.16701e-09 Force max component initial, final = 19.2437 1.11961e-09 Final line search alpha, max atom move = 1 1.11961e-09 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 68.12 Neigh | 0.39006 | 0.39006 | 0.39006 | 0.0 | 19.97 Comm | 0.080276 | 0.080276 | 0.080276 | 0.0 | 4.11 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.06 Other | | 0.1509 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 472 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541673 -2163.4395 -2163.4395 1643.2206 -507.96623 486.03704 4951.5911 -2163.4395 0 1541700 -2163.5292 -2163.5292 -485.54709 -423.95217 -412.1862 -620.50291 -2163.5292 0 1541800 -2163.539 -2163.539 101.75803 132.7144 182.71909 -10.159406 -2163.539 0 1541900 -2163.5399 -2163.5399 2.4658235 2.9419178 3.1950733 1.2604793 -2163.5399 0 1542000 -2163.5399 -2163.5399 -0.58730989 1.6319731 -2.7354388 -0.65846396 -2163.5399 0 1542100 -2163.5399 -2163.5399 -0.69333442 -5.1090599 1.6471507 1.3819059 -2163.5399 0 1542200 -2163.5399 -2163.5399 0.026319278 -0.64094432 -0.10235042 0.82225258 -2163.5399 0 1542212 -2163.5399 -2163.5399 0.0096227765 -0.14654262 0.078390319 0.097020633 -2163.5399 0 Loop time of 0.966512 on 1 procs for 539 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 = -2163.4394754 -2163.53990345 -2163.53990345 Force two-norm initial, final = 19.0976 0.000782568 Force max component initial, final = 18.5823 0.000550219 Final line search alpha, max atom move = 1 0.000550219 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54368 | 0.54368 | 0.54368 | 0.0 | 56.25 Neigh | 0.31581 | 0.31581 | 0.31581 | 0.0 | 32.68 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 4.50 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.05 Other | | 0.06289 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 384 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542212 -2162.4914 -2162.4914 1435.4306 -479.80581 420.00019 4366.0973 -2162.4914 0 1542300 -2162.5688 -2162.5688 3.0874104 30.878242 -23.731476 2.1154649 -2162.5688 0 1542400 -2162.5704 -2162.5704 -1.2732456 -0.29040164 -1.9815026 -1.5478326 -2162.5704 0 1542500 -2162.5704 -2162.5704 -10.377665 -12.243945 -11.486097 -7.4029531 -2162.5704 0 1542600 -2162.5704 -2162.5704 1.6226411 1.6040688 1.9087408 1.3551137 -2162.5704 0 1542700 -2162.5704 -2162.5704 0.40172276 -1.8488836 2.6032589 0.45079299 -2162.5704 0 1542800 -2162.5704 -2162.5704 -0.039424104 0.090562074 -0.19556219 -0.013272192 -2162.5704 0 1542900 -2162.5704 -2162.5704 -0.026168223 -0.2013131 0.057619452 0.065188976 -2162.5704 0 1542982 -2162.5704 -2162.5704 -0.0034477421 0.00039545389 -0.014238347 0.0034996665 -2162.5704 0 Loop time of 1.25233 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.49140339 -2162.57044527 -2162.57044527 Force two-norm initial, final = 16.8544 8.1973e-05 Force max component initial, final = 16.3917 5.34725e-05 Final line search alpha, max atom move = 1 5.34725e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77728 | 0.77728 | 0.77728 | 0.0 | 62.07 Neigh | 0.33268 | 0.33268 | 0.33268 | 0.0 | 26.57 Comm | 0.053742 | 0.053742 | 0.053742 | 0.0 | 4.29 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.0878 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 406 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542982 -2161.7026 -2161.7026 1205.9095 -407.05472 342.23248 3682.5507 -2161.7026 0 1543000 -2161.7504 -2161.7504 7.5648103 7.8527999 99.048047 -84.206416 -2161.7504 0 1543100 -2161.7585 -2161.7585 -65.68861 -2.1947431 -164.87169 -29.999399 -2161.7585 0 1543200 -2161.759 -2161.759 -1.1567084 0.54636994 0.12524079 -4.1417359 -2161.759 0 1543300 -2161.759 -2161.759 0.089102023 1.6154414 0.6581282 -2.0062635 -2161.759 0 1543400 -2161.759 -2161.759 -0.46867404 -0.77626746 -0.26481626 -0.36493841 -2161.759 0 1543500 -2161.759 -2161.759 0.041273185 0.022632428 -0.0063271815 0.10751431 -2161.759 0 1543600 -2161.759 -2161.759 0.0040996263 0.015038721 0.0024266733 -0.0051665158 -2161.759 0 1543601 -2161.759 -2161.759 -0.0011682775 -0.0045603675 -0.0017465164 0.0028020514 -2161.759 0 Loop time of 1.04304 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.70262592 -2161.75899985 -2161.75899985 Force two-norm initial, final = 14.2124 4.08358e-05 Force max component initial, final = 13.8305 1.71336e-05 Final line search alpha, max atom move = 1 1.71336e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62318 | 0.62318 | 0.62318 | 0.0 | 59.75 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 28.57 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 4.39 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.07532 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 364 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543601 -2161.0806 -2161.0806 952.90243 -328.87319 268.96936 2918.6111 -2161.0806 0 1543700 -2161.116 -2161.116 -83.300445 -122.55192 -14.918705 -112.43071 -2161.116 0 1543800 -2161.1164 -2161.1164 -11.518622 5.6005517 -15.354671 -24.801746 -2161.1164 0 1543900 -2161.1164 -2161.1164 13.280341 7.1010805 24.260615 8.4793277 -2161.1164 0 1544000 -2161.1164 -2161.1164 0.10390866 0.10081722 0.078427616 0.13248115 -2161.1164 0 1544100 -2161.1164 -2161.1164 0.0062760304 -0.080551385 0.18675505 -0.087375579 -2161.1164 0 1544200 -2161.1164 -2161.1164 0.34163477 0.3043086 0.82491458 -0.10431888 -2161.1164 0 1544266 -2161.1164 -2161.1164 -0.0035897955 0.0077672407 -0.010354436 -0.0081821916 -2161.1164 0 Loop time of 1.03172 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.08057564 -2161.11638964 -2161.11638964 Force two-norm initial, final = 11.2668 5.8355e-05 Force max component initial, final = 10.9649 3.89096e-05 Final line search alpha, max atom move = 1 3.89096e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6694 | 0.6694 | 0.6694 | 0.0 | 64.88 Neigh | 0.24259 | 0.24259 | 0.24259 | 0.0 | 23.51 Comm | 0.043228 | 0.043228 | 0.043228 | 0.0 | 4.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.07579 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 296 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544266 -2160.6259 -2160.6259 690.95294 -270.19448 192.25136 2150.8019 -2160.6259 0 1544300 -2160.6441 -2160.6441 37.644532 57.280887 39.646311 16.006398 -2160.6441 0 1544400 -2160.6452 -2160.6452 18.874202 -43.219034 41.83179 58.009852 -2160.6452 0 1544500 -2160.6453 -2160.6453 4.1518117 6.0250336 1.6061359 4.8242655 -2160.6453 0 1544600 -2160.6453 -2160.6453 2.4748006 9.2547305 -0.39578137 -1.4345472 -2160.6453 0 1544700 -2160.6453 -2160.6453 0.0012233053 0.036073535 0.0065902938 -0.038993913 -2160.6453 0 1544800 -2160.6453 -2160.6453 -0.0011285896 0.057091684 -0.021580072 -0.038897381 -2160.6453 0 1544900 -2160.6453 -2160.6453 -0.10397226 -0.18618684 -0.072638682 -0.053091243 -2160.6453 0 1545000 -2160.6453 -2160.6453 0.003943965 0.0023749604 0.0046627276 0.0047942068 -2160.6453 0 1545100 -2160.6453 -2160.6453 0.00022206299 0.00074738537 -8.0067956e-05 -1.1284542e-06 -2160.6453 0 1545200 -2160.6453 -2160.6453 7.7990927e-07 -1.2988772e-06 -2.8157772e-06 6.4543822e-06 -2160.6453 0 1545300 -2160.6453 -2160.6453 2.1312955e-07 1.6309943e-07 2.6091068e-07 2.1537855e-07 -2160.6453 0 1545361 -2160.6453 -2160.6453 5.2210266e-08 7.2101385e-08 5.5527455e-08 2.9001957e-08 -2160.6453 0 Loop time of 1.55713 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.62592482 -2160.64533849 -2160.64533849 Force two-norm initial, final = 8.31141 4.31484e-10 Force max component initial, final = 8.08242 2.71006e-10 Final line search alpha, max atom move = 1 2.71006e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 70.97 Neigh | 0.26238 | 0.26238 | 0.26238 | 0.0 | 16.85 Comm | 0.06262 | 0.06262 | 0.06262 | 0.0 | 4.02 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1259 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 316 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545361 -2160.3384 -2160.3384 445.36133 -163.54557 129.97231 1369.6573 -2160.3384 0 1545400 -2160.3458 -2160.3458 -198.21362 -139.19567 -283.10767 -172.33752 -2160.3458 0 1545500 -2160.3463 -2160.3463 3.2309588 -1.5015768 8.8233259 2.3711273 -2160.3463 0 1545600 -2160.3463 -2160.3463 0.51604849 0.52095387 0.52683665 0.50035493 -2160.3463 0 1545700 -2160.3463 -2160.3463 -0.21771163 -0.24602859 -0.20105854 -0.20604775 -2160.3463 0 1545800 -2160.3463 -2160.3463 0.085280037 0.15403368 0.056580751 0.045225676 -2160.3463 0 1545900 -2160.3463 -2160.3463 0.096777673 0.097374578 0.078691347 0.11426709 -2160.3463 0 1546000 -2160.3463 -2160.3463 -0.48136921 -0.61494059 -0.13333489 -0.69583215 -2160.3463 0 1546100 -2160.3463 -2160.3463 0.0096242509 0.0097004306 0.0091895485 0.0099827736 -2160.3463 0 1546200 -2160.3463 -2160.3463 -0.00019246277 -0.017019996 0.001034451 0.015408156 -2160.3463 0 1546300 -2160.3463 -2160.3463 0.00025828588 0.00061279397 0.0049702292 -0.0048081656 -2160.3463 0 1546400 -2160.3463 -2160.3463 1.6253564e-05 -8.3362352e-05 8.4347751e-06 0.00012368827 -2160.3463 0 1546500 -2160.3463 -2160.3463 7.6763628e-08 -5.6045841e-07 2.9662788e-07 4.9412141e-07 -2160.3463 0 1546600 -2160.3463 -2160.3463 -4.3854225e-08 8.0561404e-08 -1.6396575e-07 -4.8158327e-08 -2160.3463 0 1546605 -2160.3463 -2160.3463 4.4526062e-08 9.9018053e-08 -9.2613956e-09 4.3821528e-08 -2160.3463 0 Loop time of 1.66187 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.33835602 -2160.34630273 -2160.34630273 Force two-norm initial, final = 5.29086 4.1175e-10 Force max component initial, final = 5.14797 3.7222e-10 Final line search alpha, max atom move = 1 3.7222e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 75.54 Neigh | 0.19914 | 0.19914 | 0.19914 | 0.0 | 11.98 Comm | 0.064094 | 0.064094 | 0.064094 | 0.0 | 3.86 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.07 Other | | 0.1418 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 240 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546605 -2160.2154 -2160.2154 205.86686 -38.725567 63.526077 592.80006 -2160.2154 0 1546700 -2160.2169 -2160.2169 43.479746 95.752529 -21.914012 56.600721 -2160.2169 0 1546800 -2160.2169 -2160.2169 -0.34977808 -0.17624967 0.84818931 -1.7212739 -2160.2169 0 1546803 -2160.2169 -2160.2169 0.08509829 0.42646913 -0.30450047 0.13332621 -2160.2169 0 Loop time of 0.398522 on 1 procs for 198 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 = -2160.2154364 -2160.21694942 -2160.21694942 Force two-norm initial, final = 2.28174 0.00227575 Force max component initial, final = 2.22837 0.00160322 Final line search alpha, max atom move = 1 0.00160322 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19964 | 0.19964 | 0.19964 | 0.0 | 50.09 Neigh | 0.15626 | 0.15626 | 0.15626 | 0.0 | 39.21 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 4.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.05 Other | | 0.02353 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 191 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546803 -2160.2569 -2160.2569 -69.496296 3.9592732 -20.26385 -192.18431 -2160.2569 0 1546900 -2160.257 -2160.257 -4.4219048 3.1839473 -21.182986 4.7333246 -2160.257 0 1547000 -2160.257 -2160.257 0.14042996 0.30964008 -0.14802108 0.25967087 -2160.257 0 1547100 -2160.257 -2160.257 -0.01278151 -0.029887506 0.017760428 -0.026217451 -2160.257 0 1547200 -2160.257 -2160.257 -0.00016602465 0.0021731899 -0.0022187504 -0.00045251346 -2160.257 0 1547300 -2160.257 -2160.257 -1.5721418e-07 -4.1723418e-06 4.5198105e-06 -8.1911126e-07 -2160.257 0 1547400 -2160.257 -2160.257 -1.2289194e-08 -3.1924964e-08 -3.9718366e-08 3.4775749e-08 -2160.257 0 1547490 -2160.257 -2160.257 4.9077929e-09 -4.5232028e-09 -2.8204625e-10 1.9528628e-08 -2160.257 0 Loop time of 0.915445 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.2569007 -2160.25704057 -2160.25704057 Force two-norm initial, final = 0.736307 1.17152e-10 Force max component initial, final = 0.722474 7.34134e-11 Final line search alpha, max atom move = 1 7.34134e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69406 | 0.69406 | 0.69406 | 0.0 | 75.82 Neigh | 0.10662 | 0.10662 | 0.10662 | 0.0 | 11.65 Comm | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.87 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.07 Other | | 0.07855 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547490 -2160.4628 -2160.4628 -282.52212 128.69282 -79.074102 -897.18507 -2160.4628 0 1547500 -2160.4653 -2160.4653 -402.49741 -249.58815 -298.5146 -659.38948 -2160.4653 0 1547600 -2160.4664 -2160.4664 32.867487 54.26382 84.784292 -40.445652 -2160.4664 0 1547700 -2160.4664 -2160.4664 0.75929948 0.21594686 -0.11379021 2.1757418 -2160.4664 0 1547800 -2160.4664 -2160.4664 -1.5409841 -5.045636 -0.82714391 1.2498276 -2160.4664 0 1547900 -2160.4664 -2160.4664 -0.88325297 -0.97769809 -0.47483653 -1.1972243 -2160.4664 0 1548000 -2160.4664 -2160.4664 -0.0064020407 0.092002987 -0.13277368 0.021564572 -2160.4664 0 1548100 -2160.4664 -2160.4664 0.0010494577 -0.081105245 0.097676209 -0.013422591 -2160.4664 0 1548118 -2160.4664 -2160.4664 -0.025167564 -0.016909199 0.018568119 -0.077161611 -2160.4664 0 Loop time of 0.941528 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.46275997 -2160.46643052 -2160.46643052 Force two-norm initial, final = 3.47591 0.000357862 Force max component initial, final = 3.3727 0.000290067 Final line search alpha, max atom move = 1 0.000290067 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63737 | 0.63737 | 0.63737 | 0.0 | 67.70 Neigh | 0.19231 | 0.19231 | 0.19231 | 0.0 | 20.43 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 4.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.07211 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 234 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548118 -2160.8342 -2160.8342 -531.1574 196.16277 -157.98678 -1631.6482 -2160.8342 0 1548200 -2160.8459 -2160.8459 -95.511425 -68.112469 5.3106899 -223.7325 -2160.8459 0 1548300 -2160.8463 -2160.8463 -1.9801924 6.4893194 8.6827232 -21.11262 -2160.8463 0 1548400 -2160.8463 -2160.8463 -3.1363443 -3.7391739 0.35913742 -6.0289964 -2160.8463 0 1548500 -2160.8463 -2160.8463 0.0069199847 0.00038466349 0.074570988 -0.054195698 -2160.8463 0 1548600 -2160.8463 -2160.8463 0.33452903 0.3164888 0.35752042 0.32957788 -2160.8463 0 1548700 -2160.8463 -2160.8463 0.17008419 0.049638284 0.13333254 0.32728175 -2160.8463 0 1548800 -2160.8463 -2160.8463 0.1691063 0.17317742 0.19575802 0.13838346 -2160.8463 0 1548900 -2160.8463 -2160.8463 -0.083612813 -0.10561385 0.035124863 -0.18034945 -2160.8463 0 1548907 -2160.8463 -2160.8463 0.11675181 0.043237727 0.19140833 0.11560936 -2160.8463 0 Loop time of 1.15983 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.83418162 -2160.84629801 -2160.84629801 Force two-norm initial, final = 6.30475 0.000974261 Force max component initial, final = 6.13318 0.00071938 Final line search alpha, max atom move = 1 0.00071938 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79559 | 0.79559 | 0.79559 | 0.0 | 68.60 Neigh | 0.22558 | 0.22558 | 0.22558 | 0.0 | 19.45 Comm | 0.047858 | 0.047858 | 0.047858 | 0.0 | 4.13 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.08996 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 276 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548907 -2161.3722 -2161.3722 -753.49912 263.18851 -207.65772 -2316.0282 -2161.3722 0 1549000 -2161.3969 -2161.3969 2.7439586 1.4894586 3.9100888 2.8323285 -2161.3969 0 1549100 -2161.3973 -2161.3973 0.79340191 -0.45876591 -4.3463005 7.1852722 -2161.3973 0 1549200 -2161.3973 -2161.3973 -2.3885106 -0.78317723 -7.1326681 0.75031363 -2161.3973 0 1549300 -2161.3973 -2161.3973 0.055688094 -0.014233974 0.066051547 0.11524671 -2161.3973 0 1549400 -2161.3973 -2161.3973 0.061830448 -0.011670666 0.16912451 0.028037499 -2161.3973 0 1549500 -2161.3973 -2161.3973 0.016149988 -0.0042385936 0.041425274 0.011263284 -2161.3973 0 1549600 -2161.3973 -2161.3973 0.086716701 0.0050523121 0.081097493 0.1740003 -2161.3973 0 1549700 -2161.3973 -2161.3973 -0.0068449755 -0.0069610267 -0.005387917 -0.0081859829 -2161.3973 0 1549800 -2161.3973 -2161.3973 -0.00034099273 -6.0224924e-05 -0.00093656433 -2.6188934e-05 -2161.3973 0 1549810 -2161.3973 -2161.3973 -0.00014742894 -0.00013189802 -0.00013014769 -0.0001802411 -2161.3973 0 Loop time of 1.30682 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.37222732 -2161.39729477 -2161.39729477 Force two-norm initial, final = 8.93749 1.36981e-06 Force max component initial, final = 8.70431 6.77404e-07 Final line search alpha, max atom move = 1 6.77404e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9096 | 0.9096 | 0.9096 | 0.0 | 69.60 Neigh | 0.24115 | 0.24115 | 0.24115 | 0.0 | 18.45 Comm | 0.052626 | 0.052626 | 0.052626 | 0.0 | 4.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.1024 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 296 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549810 -2162.0778 -2162.0778 -966.46556 310.913 -269.01813 -2941.2915 -2162.0778 0 1549900 -2162.1186 -2162.1186 58.463412 38.584797 74.763068 62.042369 -2162.1186 0 1550000 -2162.1193 -2162.1193 -1.8960814 -4.1048426 -3.4196148 1.836213 -2162.1193 0 1550100 -2162.1194 -2162.1194 0.55438027 -1.4739668 1.1947541 1.9423535 -2162.1194 0 1550200 -2162.1194 -2162.1194 2.3951179 3.4886236 2.9264632 0.77026683 -2162.1194 0 1550300 -2162.1194 -2162.1194 0.15001738 0.02709437 0.29723661 0.12572116 -2162.1194 0 1550400 -2162.1194 -2162.1194 -0.038782927 -0.084831508 -0.059313413 0.02779614 -2162.1194 0 1550500 -2162.1194 -2162.1194 -0.014130125 -0.025564239 -0.012688098 -0.0041380387 -2162.1194 0 1550600 -2162.1194 -2162.1194 2.7014301e-05 -1.6179717e-05 0.00010132396 -4.1013407e-06 -2162.1194 0 1550700 -2162.1194 -2162.1194 6.2120992e-06 8.9344728e-07 8.0936752e-06 9.6491752e-06 -2162.1194 0 1550753 -2162.1194 -2162.1194 -3.2047627e-08 -2.4471848e-08 1.0296878e-07 -1.7463981e-07 -2162.1194 0 Loop time of 1.45257 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.07780739 -2162.11942289 -2162.11942289 Force two-norm initial, final = 11.345 1.03553e-09 Force max component initial, final = 11.0517 6.56205e-10 Final line search alpha, max atom move = 1 6.56205e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95047 | 0.95047 | 0.95047 | 0.0 | 65.43 Neigh | 0.33245 | 0.33245 | 0.33245 | 0.0 | 22.89 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 4.20 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.06 Other | | 0.1077 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 408 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550753 -2162.9462 -2162.9462 -1148.3447 384.51054 -320.80025 -3508.7444 -2162.9462 0 1550800 -2163.0031 -2163.0031 167.24328 216.22131 144.36256 141.14597 -2163.0031 0 1550900 -2163.0069 -2163.0069 -151.87212 -243.486 -89.872799 -122.25756 -2163.0069 0 1551000 -2163.0071 -2163.0071 3.0474043 -4.662232 20.956832 -7.1523873 -2163.0071 0 1551100 -2163.0072 -2163.0072 6.6008324 2.2526952 5.9890536 11.560748 -2163.0072 0 1551200 -2163.0072 -2163.0072 -0.4059062 -0.25233787 -0.73075039 -0.23463035 -2163.0072 0 1551300 -2163.0072 -2163.0072 -0.30730583 -0.34542246 -0.51883275 -0.057662281 -2163.0072 0 1551400 -2163.0072 -2163.0072 -0.054795836 -0.12853155 -0.091903083 0.056047131 -2163.0072 0 1551437 -2163.0072 -2163.0072 0.11875795 0.11368847 0.097150971 0.14543441 -2163.0072 0 Loop time of 1.20568 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.94620967 -2163.00716588 -2163.00716588 Force two-norm initial, final = 13.5401 0.000793284 Force max component initial, final = 13.1801 0.000546314 Final line search alpha, max atom move = 1 0.000546314 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69195 | 0.69195 | 0.69195 | 0.0 | 57.39 Neigh | 0.37873 | 0.37873 | 0.37873 | 0.0 | 31.41 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 4.50 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.08002 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 460 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551437 -2163.962 -2163.962 -1304.6783 426.327 -364.79866 -3975.5633 -2163.962 0 1551500 -2164.0392 -2164.0392 24.269869 234.83678 63.612878 -225.64005 -2164.0392 0 1551600 -2164.0418 -2164.0418 -43.378067 10.761989 -29.546299 -111.34989 -2164.0418 0 1551700 -2164.0421 -2164.0421 -1.0174013 -9.9379866 6.1973445 0.68843816 -2164.0421 0 1551800 -2164.0421 -2164.0421 0.8459815 2.7454317 0.10040361 -0.3078908 -2164.0421 0 1551900 -2164.0421 -2164.0421 0.65475077 0.4905163 0.68770091 0.7860351 -2164.0421 0 1552000 -2164.0421 -2164.0421 -0.32658646 -0.034219847 0.45916107 -1.4047006 -2164.0421 0 1552100 -2164.0421 -2164.0421 0.071282727 0.22926707 0.30856285 -0.32398173 -2164.0421 0 1552200 -2164.0421 -2164.0421 0.0038792126 0.013275052 -0.048796799 0.047159385 -2164.0421 0 1552300 -2164.0421 -2164.0421 -2.0865896e-07 0.00013251253 -3.772934e-05 -9.5409171e-05 -2164.0421 0 1552400 -2164.0421 -2164.0421 -2.6850081e-07 -4.8282777e-07 1.7405888e-08 -3.4008054e-07 -2164.0421 0 1552442 -2164.0421 -2164.0421 1.7022913e-07 3.9941798e-07 -5.1785442e-08 1.6305487e-07 -2164.0421 0 Loop time of 1.58279 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.96199519 -2164.04214273 -2164.04214273 Force two-norm initial, final = 15.3391 1.63783e-09 Force max component initial, final = 14.9285 1.49915e-09 Final line search alpha, max atom move = 1 1.49915e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 64.33 Neigh | 0.38003 | 0.38003 | 0.38003 | 0.0 | 24.01 Comm | 0.067464 | 0.067464 | 0.067464 | 0.0 | 4.26 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.116 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 462 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552442 -2165.091 -2165.091 -1441.6872 434.67956 -409.83929 -4349.902 -2165.091 0 1552500 -2165.1831 -2165.1831 302.0194 314.03013 377.86373 214.16434 -2165.1831 0 1552600 -2165.1868 -2165.1868 1.105849 -5.3261201 5.244417 3.3992501 -2165.1868 0 1552700 -2165.1869 -2165.1869 0.36109337 0.53386754 4.585358 -4.0359454 -2165.1869 0 1552800 -2165.1869 -2165.1869 -5.146564 -1.0162489 -9.5083173 -4.915126 -2165.1869 0 1552900 -2165.1869 -2165.1869 0.13423243 0.47571354 0.021297845 -0.094314091 -2165.1869 0 1553000 -2165.1869 -2165.1869 -0.12097422 1.2653467 -3.858784 2.2305147 -2165.1869 0 1553100 -2165.1869 -2165.1869 0.09802736 -0.65300426 0.72094059 0.22614575 -2165.1869 0 1553200 -2165.1869 -2165.1869 0.04644639 0.031266698 0.022289184 0.085783287 -2165.1869 0 1553249 -2165.1869 -2165.1869 -0.061181579 -0.026475825 0.022553967 -0.17962288 -2165.1869 0 Loop time of 1.34405 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.09100237 -2165.18694296 -2165.18694296 Force two-norm initial, final = 16.7668 0.000699718 Force max component initial, final = 16.328 0.000674273 Final line search alpha, max atom move = 1 0.000674273 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81493 | 0.81493 | 0.81493 | 0.0 | 60.63 Neigh | 0.37581 | 0.37581 | 0.37581 | 0.0 | 27.96 Comm | 0.058859 | 0.058859 | 0.058859 | 0.0 | 4.38 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.09358 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 458 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553249 -2166.2676 -2166.2676 -1472.1243 417.72799 -459.53448 -4374.5664 -2166.2676 0 1553300 -2166.3615 -2166.3615 -109.22999 -69.436506 37.232067 -295.48554 -2166.3615 0 1553400 -2166.3667 -2166.3667 25.22847 47.283435 26.681758 1.7202174 -2166.3667 0 1553500 -2166.3671 -2166.3671 -11.49136 -10.677965 -13.923153 -9.8729611 -2166.3671 0 1553600 -2166.3672 -2166.3672 -6.1856356 -2.1224078 -6.0653856 -10.369113 -2166.3672 0 1553700 -2166.3672 -2166.3672 -0.68383226 -0.32874852 -1.1082329 -0.61451538 -2166.3672 0 1553800 -2166.3672 -2166.3672 -1.0602782 -1.3585291 -3.2670852 1.4447797 -2166.3672 0 1553900 -2166.3672 -2166.3672 0.45089931 0.37237625 0.2013506 0.77897108 -2166.3672 0 1554000 -2166.3672 -2166.3672 -0.36322953 -1.3412209 -1.050975 1.3025074 -2166.3672 0 1554100 -2166.3672 -2166.3672 -0.0041166942 -0.17497605 0.18091364 -0.018287672 -2166.3672 0 1554200 -2166.3672 -2166.3672 0.10382463 0.066258279 0.12706873 0.11814688 -2166.3672 0 1554300 -2166.3672 -2166.3672 -0.12311981 -0.1665761 -0.15832308 -0.044460266 -2166.3672 0 1554310 -2166.3672 -2166.3672 -0.07288448 -0.069692183 -0.089385714 -0.059575541 -2166.3672 0 Loop time of 1.67802 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.26755885 -2166.36717252 -2166.36717252 Force two-norm initial, final = 16.8748 0.0005556 Force max component initial, final = 16.4138 0.00033527 Final line search alpha, max atom move = 1 0.00033527 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 65.37 Neigh | 0.38713 | 0.38713 | 0.38713 | 0.0 | 23.07 Comm | 0.070267 | 0.070267 | 0.070267 | 0.0 | 4.19 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.1225 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 474 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554310 -2167.3742 -2167.3742 -1347.476 391.73275 -450.88792 -3983.2728 -2167.3742 0 1554400 -2167.4563 -2167.4563 -14.22362 8.4379138 -19.309623 -31.79915 -2167.4563 0 1554500 -2167.4581 -2167.4581 8.7808682 10.33353 -7.0220993 23.031174 -2167.4581 0 1554600 -2167.4581 -2167.4581 -3.3727931 3.4488985 -7.8150007 -5.752277 -2167.4581 0 1554700 -2167.4581 -2167.4581 17.328298 17.290138 8.8723681 25.822389 -2167.4581 0 1554800 -2167.4581 -2167.4581 1.6840377 -3.9596388 7.9750613 1.0366904 -2167.4581 0 1554900 -2167.4581 -2167.4581 -0.17212044 0.49842347 -0.50489002 -0.50989476 -2167.4581 0 1555000 -2167.4581 -2167.4581 -0.046401054 -0.18956188 -0.68106906 0.73142779 -2167.4581 0 1555100 -2167.4581 -2167.4581 -0.018660909 -0.02016377 -0.019151111 -0.016667845 -2167.4581 0 1555200 -2167.4581 -2167.4581 -0.00075065861 -0.0034539888 -0.0005937559 0.0017957688 -2167.4581 0 1555300 -2167.4581 -2167.4581 -0.00066245679 -0.0012582918 -0.00021758151 -0.00051149707 -2167.4581 0 1555400 -2167.4581 -2167.4581 -0.00019131294 -0.00012058318 -0.00013669382 -0.00031666181 -2167.4581 0 1555441 -2167.4581 -2167.4581 2.6135692e-05 6.157944e-06 2.2280706e-05 4.9968425e-05 -2167.4581 0 Loop time of 1.72458 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.374204 -2167.45813118 -2167.45813118 Force two-norm initial, final = 15.3847 5.35428e-07 Force max component initial, final = 14.9395 1.87422e-07 Final line search alpha, max atom move = 1 1.87422e-07 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 66.07 Neigh | 0.38012 | 0.38012 | 0.38012 | 0.0 | 22.04 Comm | 0.073568 | 0.073568 | 0.073568 | 0.0 | 4.27 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.06 Other | | 0.1302 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 465 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555441 -2168.238 -2168.238 -1023.2767 326.52425 -380.70814 -3015.6463 -2168.238 0 1555500 -2168.2845 -2168.2845 -39.605012 -29.026638 -110.0131 20.224699 -2168.2845 0 1555600 -2168.2863 -2168.2863 -1.5071359 -0.65017829 -2.437238 -1.4339915 -2168.2863 0 1555700 -2168.2863 -2168.2863 -29.876274 -9.9483619 -33.41421 -46.26625 -2168.2863 0 1555800 -2168.2863 -2168.2863 0.074104789 0.53365116 -0.42872586 0.11738906 -2168.2863 0 1555900 -2168.2863 -2168.2863 -0.08835063 0.21642804 -0.64800351 0.16652358 -2168.2863 0 1556000 -2168.2863 -2168.2863 -0.0083162462 -0.022683513 0.0043767174 -0.0066419428 -2168.2863 0 1556044 -2168.2863 -2168.2863 0.0068888918 -0.045836901 0.035175711 0.031327866 -2168.2863 0 Loop time of 0.965014 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.23803678 -2168.28629508 -2168.28629508 Force two-norm initial, final = 11.6786 0.000248825 Force max component initial, final = 11.3062 0.000171782 Final line search alpha, max atom move = 1 0.000171782 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60788 | 0.60788 | 0.60788 | 0.0 | 62.99 Neigh | 0.24138 | 0.24138 | 0.24138 | 0.0 | 25.01 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 4.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.06908 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 296 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556044 -2168.6554 -2168.6554 -481.56596 220.99299 -241.14137 -1424.5495 -2168.6554 0 1556100 -2168.6652 -2168.6652 67.37104 109.76406 21.272783 71.076275 -2168.6652 0 1556200 -2168.6659 -2168.6659 -16.37142 -19.2194 13.457922 -43.352781 -2168.6659 0 1556300 -2168.6659 -2168.6659 -15.052173 -28.897294 -13.51011 -2.7491141 -2168.6659 0 1556400 -2168.6659 -2168.6659 -0.19148421 -0.21820674 -0.20478819 -0.1514577 -2168.6659 0 1556500 -2168.6659 -2168.6659 0.67779898 1.1933088 0.32549975 0.51458838 -2168.6659 0 1556600 -2168.6659 -2168.6659 -0.052178198 -0.20585633 0.23051324 -0.1811915 -2168.6659 0 1556700 -2168.6659 -2168.6659 -0.050750395 -0.2473613 0.53591696 -0.44080684 -2168.6659 0 1556800 -2168.6659 -2168.6659 0.023324345 0.0717774 0.048052338 -0.049856702 -2168.6659 0 1556881 -2168.6659 -2168.6659 0.0017583592 -0.0046802125 -0.014410254 0.024365544 -2168.6659 0 Loop time of 1.25241 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6554151 -2168.66588154 -2168.66588154 Force two-norm initial, final = 5.58045 0.000173997 Force max component initial, final = 5.33949 9.13299e-05 Final line search alpha, max atom move = 1 9.13299e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84331 | 0.84331 | 0.84331 | 0.0 | 67.34 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 20.86 Comm | 0.05156 | 0.05156 | 0.05156 | 0.0 | 4.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.09543 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48406 ave 48406 max 48406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48406 Ave neighs/atom = 417.293 Neighbor list builds = 322 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556881 -2168.4847 -2168.4847 238.03487 89.069783 -52.591216 677.62604 -2168.4847 0 1556900 -2168.4866 -2168.4866 18.722222 52.174457 -37.230539 41.222747 -2168.4866 0 1557000 -2168.4869 -2168.4869 0.43121175 4.0784563 -4.795702 2.010881 -2168.4869 0 1557100 -2168.487 -2168.487 -0.52034592 -1.6482577 -0.19061523 0.27783517 -2168.487 0 1557200 -2168.487 -2168.487 -0.71865403 -1.897501 -3.0169418 2.7584806 -2168.487 0 1557300 -2168.487 -2168.487 -0.09118743 -0.10537979 -0.056255757 -0.11192675 -2168.487 0 1557400 -2168.487 -2168.487 0.0017678391 0.0027362516 0.0020633805 0.00050388505 -2168.487 0 1557500 -2168.487 -2168.487 0.00056177151 0.00083408784 0.00071760233 0.00013362436 -2168.487 0 1557600 -2168.487 -2168.487 1.7945332e-05 5.7230349e-05 -1.9430922e-05 1.603657e-05 -2168.487 0 1557630 -2168.487 -2168.487 3.2455828e-05 3.587696e-05 2.6766373e-05 3.4724152e-05 -2168.487 0 Loop time of 1.02665 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.48472275 -2168.4869544 -2168.4869544 Force two-norm initial, final = 2.6181 2.3329e-07 Force max component initial, final = 2.53957 1.34466e-07 Final line search alpha, max atom move = 1 1.34466e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75384 | 0.75384 | 0.75384 | 0.0 | 73.43 Neigh | 0.14732 | 0.14732 | 0.14732 | 0.0 | 14.35 Comm | 0.040131 | 0.040131 | 0.040131 | 0.0 | 3.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.08452 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557630 -2167.7493 -2167.7493 974.14758 -46.211666 151.91436 2816.7401 -2167.7493 0 1557700 -2167.7846 -2167.7846 -83.35388 -114.52196 -211.01413 75.474442 -2167.7846 0 1557800 -2167.7858 -2167.7858 5.4551928 8.6194953 0.97037898 6.7757042 -2167.7858 0 1557900 -2167.7859 -2167.7859 -0.5613927 -0.29777532 -0.63284285 -0.75355994 -2167.7859 0 1558000 -2167.7859 -2167.7859 -1.2067158 -2.1407944 -1.8452514 0.36589825 -2167.7859 0 1558100 -2167.7859 -2167.7859 0.022162501 -0.41126185 0.1108322 0.36691716 -2167.7859 0 1558200 -2167.7859 -2167.7859 -0.0077803653 0.022931234 -0.045601208 -0.00067112205 -2167.7859 0 1558300 -2167.7859 -2167.7859 -0.0086190964 -0.012949677 0.00027268447 -0.013180297 -2167.7859 0 1558400 -2167.7859 -2167.7859 0.0014674881 -0.0072189486 0.021850246 -0.010228833 -2167.7859 0 1558500 -2167.7859 -2167.7859 6.6794753e-05 0.00024156766 -1.1632975e-05 -2.9550427e-05 -2167.7859 0 1558529 -2167.7859 -2167.7859 -0.00025474582 -0.00043508512 9.3866251e-05 -0.00042301859 -2167.7859 0 Loop time of 1.27756 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.74927816 -2167.78594215 -2167.78594215 Force two-norm initial, final = 10.7797 2.30644e-06 Force max component initial, final = 10.557 1.63119e-06 Final line search alpha, max atom move = 1 1.63119e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90683 | 0.90683 | 0.90683 | 0.0 | 70.98 Neigh | 0.21496 | 0.21496 | 0.21496 | 0.0 | 16.83 Comm | 0.051802 | 0.051802 | 0.051802 | 0.0 | 4.05 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.103 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48374 ave 48374 max 48374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48374 Ave neighs/atom = 417.017 Neighbor list builds = 264 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558529 -2166.6335 -2166.6335 1514.4515 -239.3091 305.53162 4477.1321 -2166.6335 0 1558600 -2166.7195 -2166.7195 68.612983 13.557054 136.15656 56.125333 -2166.7195 0 1558700 -2166.7207 -2166.7207 7.0765825 -3.0496056 21.372799 2.9065538 -2166.7207 0 1558800 -2166.7211 -2166.7211 -8.9210425 -5.939158 -13.160462 -7.6635075 -2166.7211 0 1558900 -2166.7211 -2166.7211 -2.1518275 -2.9791342 -0.54381309 -2.9325354 -2166.7211 0 1559000 -2166.7211 -2166.7211 -0.014787227 0.080726396 -0.067023315 -0.058064761 -2166.7211 0 1559100 -2166.7211 -2166.7211 -0.018254639 0.0076165998 -0.05805855 -0.0043219673 -2166.7211 0 1559160 -2166.7211 -2166.7211 -0.0013807774 -0.00071372682 -0.0005042294 -0.0029243761 -2166.7211 0 Loop time of 1.03782 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.633471 -2166.72110126 -2166.72110126 Force two-norm initial, final = 17.1672 1.44471e-05 Force max component initial, final = 16.7839 1.09621e-05 Final line search alpha, max atom move = 1 1.09621e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63538 | 0.63538 | 0.63538 | 0.0 | 61.22 Neigh | 0.28332 | 0.28332 | 0.28332 | 0.0 | 27.30 Comm | 0.045448 | 0.045448 | 0.045448 | 0.0 | 4.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.07295 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 348 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559160 -2165.3603 -2165.3603 1813.1055 -321.21827 383.78864 5376.7461 -2165.3603 0 1559200 -2165.4735 -2165.4735 -59.100414 288.80249 -76.132427 -389.9713 -2165.4735 0 1559300 -2165.4821 -2165.4821 24.261097 39.856868 9.171344 23.755079 -2165.4821 0 1559400 -2165.4824 -2165.4824 0.82073545 2.1547345 -1.5025112 1.809983 -2165.4824 0 1559500 -2165.4825 -2165.4825 0.4006127 0.73469129 0.66575022 -0.1986034 -2165.4825 0 1559600 -2165.4825 -2165.4825 0.7906029 -0.59266981 0.0052052414 2.9592733 -2165.4825 0 1559700 -2165.4825 -2165.4825 0.039155935 -0.11584013 -0.17276625 0.40607419 -2165.4825 0 1559800 -2165.4825 -2165.4825 0.012445499 -0.00027825964 0.018749739 0.018865016 -2165.4825 0 1559900 -2165.4825 -2165.4825 0.00023636289 0.0020162128 -0.00095559997 -0.00035152411 -2165.4825 0 1560000 -2165.4825 -2165.4825 0.00061321501 0.0014827492 0.00043157695 -7.4681163e-05 -2165.4825 0 1560100 -2165.4825 -2165.4825 0.00021615409 7.5931949e-05 0.00012539695 0.00044713337 -2165.4825 0 1560200 -2165.4825 -2165.4825 8.6336753e-06 -1.9632401e-06 2.6924935e-05 9.3933106e-07 -2165.4825 0 1560300 -2165.4825 -2165.4825 1.2689729e-07 4.7369304e-07 7.2845587e-07 -8.2145703e-07 -2165.4825 0 1560315 -2165.4825 -2165.4825 1.2263854e-09 -3.3768757e-08 5.0771885e-09 3.2370725e-08 -2165.4825 0 Loop time of 1.65998 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.36026004 -2165.48246901 -2165.48246901 Force two-norm initial, final = 20.6291 4.00895e-10 Force max component initial, final = 20.1633 1.26707e-10 Final line search alpha, max atom move = 1 1.26707e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 70.12 Neigh | 0.29461 | 0.29461 | 0.29461 | 0.0 | 17.75 Comm | 0.06742 | 0.06742 | 0.06742 | 0.0 | 4.06 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.06 Other | | 0.1327 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 362 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560315 -2164.0938 -2164.0938 1860.528 -415.48566 406.4219 5590.6476 -2164.0938 0 1560400 -2164.2211 -2164.2211 8.0635093 26.466965 49.286904 -51.563341 -2164.2211 0 1560500 -2164.2233 -2164.2233 -3.7924577 9.6699535 -17.838052 -3.2092747 -2164.2233 0 1560600 -2164.2233 -2164.2233 9.2570369 15.674669 10.981041 1.1154009 -2164.2233 0 1560700 -2164.2233 -2164.2233 -0.24834315 -0.66282139 -0.032985969 -0.049222107 -2164.2233 0 1560800 -2164.2233 -2164.2233 -0.32919321 -0.48415954 -1.7538059 1.2503858 -2164.2233 0 1560900 -2164.2233 -2164.2233 0.12795127 -0.28709264 -0.050588222 0.72153467 -2164.2233 0 1561000 -2164.2233 -2164.2233 0.069311061 0.27711234 0.23026273 -0.29944189 -2164.2233 0 1561100 -2164.2233 -2164.2233 -0.026516261 -0.075280383 0.055468166 -0.059736565 -2164.2233 0 1561200 -2164.2233 -2164.2233 -0.0010849296 0.0027705233 -0.025835056 0.019809744 -2164.2233 0 1561300 -2164.2233 -2164.2233 0.011187224 0.028347648 0.012887964 -0.0076739407 -2164.2233 0 1561400 -2164.2233 -2164.2233 0.0003475369 -0.00035347588 -5.0743582e-08 0.0013961373 -2164.2233 0 1561500 -2164.2233 -2164.2233 -4.4944897e-05 -0.00020529127 -4.8615729e-05 0.00011907231 -2164.2233 0 1561596 -2164.2233 -2164.2233 1.5355332e-06 1.251127e-06 2.3713148e-06 9.8415777e-07 -2164.2233 0 Loop time of 1.83282 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.09377485 -2164.22334698 -2164.22334698 Force two-norm initial, final = 21.4731 1.30694e-08 Force max component initial, final = 20.9744 8.89982e-09 Final line search alpha, max atom move = 1 8.89982e-09 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 70.61 Neigh | 0.31652 | 0.31652 | 0.31652 | 0.0 | 17.27 Comm | 0.074213 | 0.074213 | 0.074213 | 0.0 | 4.05 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1466 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 386 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561596 -2164.8538 -2164.8538 -861.53796 -180.75261 170.94953 -2574.8108 -2164.8538 0 1561600 -2164.8657 -2164.8657 -309.75711 1791.4838 646.17819 -3366.9333 -2164.8657 0 1561700 -2164.8861 -2164.8861 -7.7156207 -2.4361924 -7.5575796 -13.15309 -2164.8861 0 1561800 -2164.8864 -2164.8864 -1.6165314 -1.9899042 -0.83497829 -2.0247119 -2164.8864 0 1561900 -2164.8864 -2164.8864 -1.9357508 -2.7427942 -2.7100182 -0.3544399 -2164.8864 0 1562000 -2164.8864 -2164.8864 -1.8091213 -0.64162678 -3.5792925 -1.2064445 -2164.8864 0 1562100 -2164.8865 -2164.8865 -0.0055295132 -0.021882193 0.0020328608 0.0032607928 -2164.8865 0 1562200 -2164.8865 -2164.8865 -0.078882641 -0.092001138 -0.11656424 -0.028082542 -2164.8865 0 1562300 -2164.8865 -2164.8865 0.025204146 -0.17850217 0.52913718 -0.27502257 -2164.8865 0 1562400 -2164.8865 -2164.8865 -0.0032948761 0.006193126 -0.0020913841 -0.01398637 -2164.8865 0 1562491 -2164.8865 -2164.8865 0.0066477538 0.025217647 -0.018732669 0.013458283 -2164.8865 0 Loop time of 1.36241 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.85382337 -2164.88645048 -2164.88645048 Force two-norm initial, final = 9.88299 0.000172983 Force max component initial, final = 9.66422 9.46294e-05 Final line search alpha, max atom move = 1 9.46294e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90477 | 0.90477 | 0.90477 | 0.0 | 66.41 Neigh | 0.29714 | 0.29714 | 0.29714 | 0.0 | 21.81 Comm | 0.056628 | 0.056628 | 0.056628 | 0.0 | 4.16 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1029 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 360 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562491 -2163.6158 -2163.6158 1689.5161 -540.6358 467.12205 5142.0619 -2163.6158 0 1562500 -2163.6918 -2163.6918 272.11063 614.53756 456.64619 -254.85185 -2163.6918 0 1562600 -2163.7248 -2163.7248 33.733168 69.770639 62.565836 -31.136972 -2163.7248 0 1562700 -2163.7264 -2163.7264 7.3458771 5.9053996 2.507728 13.624504 -2163.7264 0 1562800 -2163.7265 -2163.7265 -3.6181414 -12.079119 -33.589241 34.813936 -2163.7265 0 1562900 -2163.7265 -2163.7265 1.5151467 0.37796656 2.3418173 1.8256561 -2163.7265 0 1563000 -2163.7265 -2163.7265 -0.13591786 -0.28380117 -0.2218647 0.097912281 -2163.7265 0 1563100 -2163.7265 -2163.7265 -0.36364074 -0.70441524 -0.20004784 -0.18645915 -2163.7265 0 1563200 -2163.7265 -2163.7265 -0.031456262 -0.44246254 0.012204338 0.33588941 -2163.7265 0 1563300 -2163.7265 -2163.7265 0.010141427 0.010182187 0.014298355 0.0059437386 -2163.7265 0 1563400 -2163.7265 -2163.7265 0.00033763141 0.00038463291 0.00051507589 0.00011318544 -2163.7265 0 1563500 -2163.7265 -2163.7265 4.927847e-05 4.5754018e-05 3.5767402e-05 6.6313991e-05 -2163.7265 0 1563600 -2163.7265 -2163.7265 1.8540586e-07 8.188677e-07 -4.0521346e-07 1.4256335e-07 -2163.7265 0 1563700 -2163.7265 -2163.7265 2.1346043e-07 2.7707621e-07 -2.6447643e-07 6.2778151e-07 -2163.7265 0 1563747 -2163.7265 -2163.7265 -5.9650883e-08 -2.3506106e-07 4.8436869e-09 5.1264722e-08 -2163.7265 0 Loop time of 1.87167 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.61579905 -2163.72647351 -2163.72647351 Force two-norm initial, final = 19.833 9.0704e-10 Force max component initial, final = 19.2955 8.82527e-10 Final line search alpha, max atom move = 1 8.82527e-10 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 70.02 Neigh | 0.34133 | 0.34133 | 0.34133 | 0.0 | 18.24 Comm | 0.074573 | 0.074573 | 0.074573 | 0.0 | 3.98 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.06 Other | | 0.1438 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 416 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563747 -2162.5942 -2162.5942 1541.3303 -488.12342 415.55623 4696.5581 -2162.5942 0 1563800 -2162.6804 -2162.6804 -116.54944 -333.35379 -31.299178 15.00465 -2162.6804 0 1563900 -2162.6851 -2162.6851 -8.5946907 3.3661116 -17.740222 -11.409961 -2162.6851 0 1564000 -2162.6853 -2162.6853 -26.220361 -31.349366 -25.750163 -21.561554 -2162.6853 0 1564100 -2162.6853 -2162.6853 1.0731876 1.1132265 1.0240091 1.0823273 -2162.6853 0 1564200 -2162.6853 -2162.6853 -1.6420688 -0.55087981 -2.4531126 -1.9222141 -2162.6853 0 1564300 -2162.6853 -2162.6853 0.083814289 0.22898693 0.0044702367 0.017985703 -2162.6853 0 1564400 -2162.6853 -2162.6853 0.48087572 0.61162166 0.45592697 0.37507853 -2162.6853 0 1564500 -2162.6853 -2162.6853 -0.027191629 -0.077142986 -0.00063558779 -0.0037963124 -2162.6853 0 1564600 -2162.6853 -2162.6853 0.15633101 0.10098437 0.22963495 0.1383737 -2162.6853 0 1564654 -2162.6853 -2162.6853 -0.020792172 -0.038791197 -0.0059568163 -0.017628502 -2162.6853 0 Loop time of 1.41721 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.59415294 -2162.6853384 -2162.6853384 Force two-norm initial, final = 18.1078 0.000163587 Force max component initial, final = 17.6312 0.000145693 Final line search alpha, max atom move = 1 0.000145693 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 64.51 Neigh | 0.33721 | 0.33721 | 0.33721 | 0.0 | 23.79 Comm | 0.06041 | 0.06041 | 0.06041 | 0.0 | 4.26 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1043 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 412 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564654 -2161.7276 -2161.7276 1331.6946 -415.88168 353.09478 4057.8707 -2161.7276 0 1564700 -2161.7921 -2161.7921 91.24173 172.42067 43.431655 57.872867 -2161.7921 0 1564800 -2161.7952 -2161.7952 -57.531892 -89.506786 -77.477487 -5.611402 -2161.7952 0 1564900 -2161.7956 -2161.7956 -21.911749 -27.326046 -24.578316 -13.830885 -2161.7956 0 1565000 -2161.7956 -2161.7956 -7.3072114 -7.2978174 -5.3017742 -9.3220426 -2161.7956 0 1565100 -2161.7956 -2161.7956 -2.5998786 -3.2994776 -2.143531 -2.3566272 -2161.7956 0 1565200 -2161.7956 -2161.7956 0.051831263 0.11508888 -0.002525542 0.042930449 -2161.7956 0 1565300 -2161.7956 -2161.7956 0.012753841 -0.0031112429 0.0093249326 0.032047834 -2161.7956 0 1565400 -2161.7956 -2161.7956 -0.00034868741 0.0028877059 0.001151915 -0.0050856831 -2161.7956 0 1565500 -2161.7956 -2161.7956 0.00084637485 -0.0061272119 0.0072632832 0.0014030533 -2161.7956 0 1565600 -2161.7956 -2161.7956 0.00010755536 0.00016454796 7.4814251e-05 8.3303874e-05 -2161.7956 0 1565668 -2161.7956 -2161.7956 9.1008677e-06 6.0983287e-06 1.1204339e-05 9.999935e-06 -2161.7956 0 Loop time of 1.51978 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.72759785 -2161.79558839 -2161.79558839 Force two-norm initial, final = 15.6403 8.3609e-08 Force max component initial, final = 15.2395 4.20912e-08 Final line search alpha, max atom move = 1 4.20912e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 67.07 Neigh | 0.32147 | 0.32147 | 0.32147 | 0.0 | 21.15 Comm | 0.06276 | 0.06276 | 0.06276 | 0.0 | 4.13 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.1151 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 394 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565668 -2161.0269 -2161.0269 1072.4216 -364.23427 275.89673 3305.6025 -2161.0269 0 1565700 -2161.068 -2161.068 13.691359 269.98584 398.94064 -627.85241 -2161.068 0 1565800 -2161.0722 -2161.0722 8.1058485 3.4529372 13.023653 7.8409552 -2161.0722 0 1565900 -2161.0724 -2161.0724 3.1622896 9.0421626 -9.6635609 10.108267 -2161.0724 0 1566000 -2161.0724 -2161.0724 -1.4192801 -1.1677422 -1.9394565 -1.1506416 -2161.0724 0 1566100 -2161.0724 -2161.0724 -0.22419639 -1.0456686 0.051287481 0.32179195 -2161.0724 0 1566200 -2161.0724 -2161.0724 0.37524395 0.49233173 0.19437219 0.43902793 -2161.0724 0 1566300 -2161.0724 -2161.0724 -0.044591584 -0.19733543 -0.02543896 0.08899964 -2161.0724 0 1566400 -2161.0724 -2161.0724 0.13788409 -0.054993106 0.18940648 0.2792389 -2161.0724 0 1566500 -2161.0724 -2161.0724 0.006826098 5.5480956e-05 0.0015018388 0.018920974 -2161.0724 0 1566600 -2161.0724 -2161.0724 0.00015673963 0.00028590698 0.00030989407 -0.00012558216 -2161.0724 0 1566616 -2161.0724 -2161.0724 2.2151804e-05 -4.1641913e-05 -6.2924686e-06 0.00011438979 -2161.0724 0 Loop time of 1.41987 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.02688625 -2161.07244336 -2161.07244336 Force two-norm initial, final = 12.7481 6.85599e-07 Force max component initial, final = 12.4186 4.29739e-07 Final line search alpha, max atom move = 1 4.29739e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95459 | 0.95459 | 0.95459 | 0.0 | 67.23 Neigh | 0.29776 | 0.29776 | 0.29776 | 0.0 | 20.97 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 4.13 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.1079 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 364 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566616 -2160.4938 -2160.4938 824.06573 -287.0423 212.98211 2546.2574 -2160.4938 0 1566700 -2160.5202 -2160.5202 -29.844119 -4.9726865 -54.143933 -30.415738 -2160.5202 0 1566800 -2160.5207 -2160.5207 3.1631537 -4.1295299 -1.3085846 14.927576 -2160.5207 0 1566900 -2160.5207 -2160.5207 -0.13927665 -7.4834553 2.526865 4.5387603 -2160.5207 0 1567000 -2160.5207 -2160.5207 0.2865761 0.34765044 0.42778499 0.084292869 -2160.5207 0 1567100 -2160.5207 -2160.5207 -1.7522257 -0.23427602 -3.5676498 -1.4547513 -2160.5207 0 1567200 -2160.5207 -2160.5207 -0.69683713 -1.3397848 -0.22971311 -0.52101349 -2160.5207 0 1567300 -2160.5207 -2160.5207 0.08779296 0.24046744 0.091673007 -0.068761564 -2160.5207 0 1567400 -2160.5207 -2160.5207 -0.012228392 -0.02820059 -0.01608047 0.0075958837 -2160.5207 0 1567500 -2160.5207 -2160.5207 -0.085840225 -0.1261616 -0.096918137 -0.034440941 -2160.5207 0 1567600 -2160.5207 -2160.5207 -0.043906508 -0.03662843 -0.026301498 -0.068789596 -2160.5207 0 1567700 -2160.5207 -2160.5207 -0.025199795 -0.1122138 0.26845378 -0.23183936 -2160.5207 0 1567739 -2160.5207 -2160.5207 -0.045701083 -0.05902554 -0.042904243 -0.035173465 -2160.5207 0 Loop time of 1.63457 on 1 procs for 1123 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.49375647 -2160.52070437 -2160.52070437 Force two-norm initial, final = 9.82045 0.000307122 Force max component initial, final = 9.56865 0.00022187 Final line search alpha, max atom move = 1 0.00022187 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 69.20 Neigh | 0.30646 | 0.30646 | 0.30646 | 0.0 | 18.75 Comm | 0.066796 | 0.066796 | 0.066796 | 0.0 | 4.09 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.129 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 372 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567739 -2160.1268 -2160.1268 558.57945 -221.36275 148.81437 1748.2867 -2160.1268 0 1567800 -2160.1394 -2160.1394 -42.321371 -81.713636 -25.952098 -19.29838 -2160.1394 0 1567900 -2160.1397 -2160.1397 0.39842597 13.024435 -17.223288 5.3941303 -2160.1397 0 1568000 -2160.1397 -2160.1397 1.845902 1.2642101 -0.58613655 4.8596326 -2160.1397 0 1568100 -2160.1397 -2160.1397 0.73962318 0.52074294 0.95120568 0.74692093 -2160.1397 0 1568200 -2160.1397 -2160.1397 0.26870172 0.1030324 -1.4148532 2.117926 -2160.1397 0 1568300 -2160.1397 -2160.1397 0.096160215 0.061951745 0.49958251 -0.27305361 -2160.1397 0 1568400 -2160.1397 -2160.1397 0.023270504 0.035241417 0.039209562 -0.0046394658 -2160.1397 0 1568468 -2160.1397 -2160.1397 0.041834092 0.01690023 0.066132147 0.042469898 -2160.1397 0 Loop time of 1.08458 on 1 procs for 729 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 = -2160.12682168 -2160.13972796 -2160.13972796 Force two-norm initial, final = 6.75467 0.000365532 Force max component initial, final = 6.57143 0.000248612 Final line search alpha, max atom move = 1 0.000248612 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73417 | 0.73417 | 0.73417 | 0.0 | 67.69 Neigh | 0.22108 | 0.22108 | 0.22108 | 0.0 | 20.38 Comm | 0.044875 | 0.044875 | 0.044875 | 0.0 | 4.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.08364 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 268 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568468 -2159.9244 -2159.9244 317.02983 -92.151153 79.314805 963.92584 -2159.9244 0 1568500 -2159.9281 -2159.9281 -4.7409035 67.553653 24.214254 -105.99062 -2159.9281 0 1568600 -2159.9284 -2159.9284 -10.44023 -6.2264363 -11.350086 -13.744169 -2159.9284 0 1568700 -2159.9285 -2159.9285 2.4776267 2.5850685 1.0917049 3.7561066 -2159.9285 0 1568800 -2159.9285 -2159.9285 -0.60800237 -0.58729553 -0.43504423 -0.80166735 -2159.9285 0 1568900 -2159.9285 -2159.9285 -0.19259356 -0.0060258717 -0.26281285 -0.30894196 -2159.9285 0 1569000 -2159.9285 -2159.9285 0.026408379 0.051076643 0.091424457 -0.063275963 -2159.9285 0 1569100 -2159.9285 -2159.9285 0.019560871 0.018141027 -0.010254192 0.050795776 -2159.9285 0 1569150 -2159.9285 -2159.9285 -0.085962139 -0.12334375 -0.11196745 -0.022575212 -2159.9285 0 Loop time of 0.945636 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 = -2159.92444333 -2159.92845233 -2159.92845233 Force two-norm initial, final = 3.71176 0.000636646 Force max component initial, final = 3.62376 0.000463741 Final line search alpha, max atom move = 1 0.000463741 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68743 | 0.68743 | 0.68743 | 0.0 | 72.69 Neigh | 0.14175 | 0.14175 | 0.14175 | 0.0 | 14.99 Comm | 0.037542 | 0.037542 | 0.037542 | 0.0 | 3.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.07813 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569150 -2159.8846 -2159.8846 72.795791 -12.533177 26.816781 204.10377 -2159.8846 0 1569200 -2159.8848 -2159.8848 19.762302 31.74977 27.280118 0.25701873 -2159.8848 0 1569300 -2159.8848 -2159.8848 -0.30555343 -0.50232306 0.10400981 -0.51834705 -2159.8848 0 1569400 -2159.8848 -2159.8848 0.014851945 0.088576084 -0.25484833 0.21082808 -2159.8848 0 1569500 -2159.8848 -2159.8848 -0.061869244 -0.047566782 -0.041078491 -0.096962457 -2159.8848 0 1569566 -2159.8848 -2159.8848 -0.0046595909 -0.036441507 0.00032581945 0.022136915 -2159.8848 0 Loop time of 0.612657 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 = -2159.88457924 -2159.88475887 -2159.88475887 Force two-norm initial, final = 0.78753 0.000163553 Force max component initial, final = 0.767373 0.000137013 Final line search alpha, max atom move = 1 0.000137013 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41969 | 0.41969 | 0.41969 | 0.0 | 68.50 Neigh | 0.11976 | 0.11976 | 0.11976 | 0.0 | 19.55 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 4.08 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.06 Other | | 0.04777 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569566 -2160.008 -2160.008 -179.39637 67.676085 -48.504662 -557.36054 -2160.008 0 1569600 -2160.0093 -2160.0093 -4.6406345 -2.9235714 0.40175448 -11.400087 -2160.0093 0 1569700 -2160.0094 -2160.0094 -4.9431279 -7.4366556 -1.2738023 -6.1189257 -2160.0094 0 1569800 -2160.0094 -2160.0094 0.013855294 4.2694805 -2.0906154 -2.1372992 -2160.0094 0 1569900 -2160.0094 -2160.0094 0.22518917 1.7339241 -2.0714522 1.0130956 -2160.0094 0 1570000 -2160.0094 -2160.0094 -0.035161904 -0.013334145 -0.036516646 -0.055634923 -2160.0094 0 1570049 -2160.0094 -2160.0094 0.072742608 0.064382367 0.15348878 0.00035667691 -2160.0094 0 Loop time of 0.737961 on 1 procs for 483 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 = -2160.00804129 -2160.00938087 -2160.00938087 Force two-norm initial, final = 2.15125 0.000639307 Force max component initial, final = 2.09556 0.000577059 Final line search alpha, max atom move = 1 0.000577059 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48798 | 0.48798 | 0.48798 | 0.0 | 66.13 Neigh | 0.1628 | 0.1628 | 0.1628 | 0.0 | 22.06 Comm | 0.030838 | 0.030838 | 0.030838 | 0.0 | 4.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.05577 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570049 -2160.2947 -2160.2947 -401.65681 158.12396 -101.54359 -1261.5508 -2160.2947 0 1570100 -2160.3015 -2160.3015 -13.30455 -17.675983 2.6208327 -24.858499 -2160.3015 0 1570200 -2160.302 -2160.302 -0.64463015 3.6836764 -0.99682437 -4.6207424 -2160.302 0 1570300 -2160.302 -2160.302 -0.29366866 -1.8583173 2.8172688 -1.8399575 -2160.302 0 1570400 -2160.302 -2160.302 0.37113971 1.0496685 -0.5203425 0.58409314 -2160.302 0 1570500 -2160.302 -2160.302 0.023833221 -0.21647655 0.75114075 -0.46316454 -2160.302 0 1570600 -2160.302 -2160.302 -0.018935347 -0.067385484 0.10717185 -0.096592405 -2160.302 0 1570675 -2160.302 -2160.302 -0.043517775 -0.065247196 -0.017306943 -0.047999185 -2160.302 0 Loop time of 1.03201 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.29471298 -2160.30197914 -2160.30197914 Force two-norm initial, final = 4.87277 0.000372174 Force max component initial, final = 4.74293 0.00024527 Final line search alpha, max atom move = 1 0.00024527 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63263 | 0.63263 | 0.63263 | 0.0 | 61.30 Neigh | 0.28123 | 0.28123 | 0.28123 | 0.0 | 27.25 Comm | 0.044562 | 0.044562 | 0.044562 | 0.0 | 4.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.07292 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 339 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570675 -2160.7464 -2160.7464 -646.03497 215.39834 -175.06586 -1978.4374 -2160.7464 0 1570700 -2160.7626 -2160.7626 26.230205 -30.467911 25.677196 83.48133 -2160.7626 0 1570800 -2160.7642 -2160.7642 0.32939503 15.095486 -36.909514 22.802214 -2160.7642 0 1570900 -2160.7644 -2160.7644 2.4069713 -27.572023 -2.725394 37.518331 -2160.7644 0 1571000 -2160.7644 -2160.7644 0.31021182 0.48312438 0.22854824 0.21896285 -2160.7644 0 1571100 -2160.7644 -2160.7644 1.9841494 2.9471845 0.29850644 2.7067574 -2160.7644 0 1571200 -2160.7644 -2160.7644 0.051252373 0.20493455 -0.40615213 0.3549747 -2160.7644 0 1571300 -2160.7644 -2160.7644 0.066294999 -0.052969999 -0.085092397 0.33694739 -2160.7644 0 1571353 -2160.7644 -2160.7644 -0.0089348611 0.01334082 0.0050731073 -0.045218511 -2160.7644 0 Loop time of 1.10213 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.74643383 -2160.76444209 -2160.76444209 Force two-norm initial, final = 7.63042 0.000227007 Force max component initial, final = 7.43723 0.000169983 Final line search alpha, max atom move = 1 0.000169983 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68428 | 0.68428 | 0.68428 | 0.0 | 62.09 Neigh | 0.29217 | 0.29217 | 0.29217 | 0.0 | 26.51 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 4.28 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.06 Other | | 0.07772 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 354 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571353 -2161.3646 -2161.3646 -863.9596 276.72792 -220.70201 -2647.9047 -2161.3646 0 1571400 -2161.3961 -2161.3961 -130.76405 -120.16223 -267.16755 -4.9623683 -2161.3961 0 1571500 -2161.3977 -2161.3977 -1.7234547 20.537135 -36.9177 11.2102 -2161.3977 0 1571600 -2161.3977 -2161.3977 0.45493005 0.41709147 0.34299887 0.60469982 -2161.3977 0 1571700 -2161.3977 -2161.3977 -0.12929589 0.13184357 -0.40566925 -0.11406198 -2161.3977 0 1571800 -2161.3977 -2161.3977 -0.17122134 0.2891418 -0.073841668 -0.72896416 -2161.3977 0 1571900 -2161.3977 -2161.3977 -0.0236705 0.02032973 -0.078955607 -0.012385624 -2161.3977 0 1572000 -2161.3977 -2161.3977 -0.035147917 -0.021263618 -0.0089625029 -0.07521763 -2161.3977 0 1572063 -2161.3977 -2161.3977 0.0024919312 0.0012483568 0.0015447579 0.0046826789 -2161.3977 0 Loop time of 1.07425 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 = energy tolerance Energy initial, next-to-last, final = -2161.36463026 -2161.39770247 -2161.39770247 Force two-norm initial, final = 10.2037 3.33786e-05 Force max component initial, final = 9.95194 1.75996e-05 Final line search alpha, max atom move = 1 1.75996e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71779 | 0.71779 | 0.71779 | 0.0 | 66.82 Neigh | 0.23045 | 0.23045 | 0.23045 | 0.0 | 21.45 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 4.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.08109 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 279 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572063 -2162.1503 -2162.1503 -1062.0868 337.8107 -272.834 -3251.237 -2162.1503 0 1572100 -2162.1974 -2162.1974 2.7597239 -195.69072 187.32771 16.64218 -2162.1974 0 1572200 -2162.2014 -2162.2014 57.258461 80.519034 24.292583 66.963765 -2162.2014 0 1572300 -2162.2016 -2162.2016 -17.351339 -28.9153 -30.647222 7.5085066 -2162.2016 0 1572400 -2162.2016 -2162.2016 -3.2296307 -0.53328484 -2.8571534 -6.2984537 -2162.2016 0 1572500 -2162.2016 -2162.2016 -1.8628813 -1.4720147 -0.80046895 -3.3161601 -2162.2016 0 1572600 -2162.2016 -2162.2016 -1.00898 -0.69425521 -0.74084224 -1.5918427 -2162.2016 0 1572700 -2162.2016 -2162.2016 -0.00066579299 -0.016743181 0.0087793377 0.0059664643 -2162.2016 0 1572799 -2162.2016 -2162.2016 0.0073594462 0.010567121 0.0039792679 0.0075319493 -2162.2016 0 Loop time of 1.2083 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.15029306 -2162.20158949 -2162.20158949 Force two-norm initial, final = 12.5305 5.10298e-05 Force max component initial, final = 12.2163 3.96909e-05 Final line search alpha, max atom move = 1 3.96909e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74912 | 0.74912 | 0.74912 | 0.0 | 62.00 Neigh | 0.32086 | 0.32086 | 0.32086 | 0.0 | 26.55 Comm | 0.051933 | 0.051933 | 0.051933 | 0.0 | 4.30 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.0856 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 384 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572799 -2163.0949 -2163.0949 -1239.4079 389.09292 -318.81441 -3788.5021 -2163.0949 0 1572800 -2163.0979 -2163.0979 519.4634 947.76589 669.85757 -59.233254 -2163.0979 0 1572900 -2163.1643 -2163.1643 33.088977 -60.33515 27.630658 131.97142 -2163.1643 0 1573000 -2163.1664 -2163.1664 1.9460064 22.335032 -2.0635232 -14.43349 -2163.1664 0 1573100 -2163.1664 -2163.1664 -4.5675977 -3.8629063 -4.431462 -5.4084247 -2163.1664 0 1573200 -2163.1664 -2163.1664 -1.1115079 -1.553591 -0.84479802 -0.93613471 -2163.1664 0 1573300 -2163.1665 -2163.1665 0.72927741 1.830344 -1.1364334 1.4939216 -2163.1665 0 1573400 -2163.1665 -2163.1665 0.08474446 0.25865656 0.37543662 -0.3798598 -2163.1665 0 1573500 -2163.1665 -2163.1665 0.58855913 0.11698112 0.89222498 0.75647128 -2163.1665 0 1573589 -2163.1665 -2163.1665 -0.19117684 -0.43250034 0.096182252 -0.23721242 -2163.1665 0 Loop time of 1.35212 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.09486487 -2163.16645334 -2163.16645334 Force two-norm initial, final = 14.6006 0.00192393 Force max component initial, final = 14.2305 0.00162387 Final line search alpha, max atom move = 1 0.00162387 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79958 | 0.79958 | 0.79958 | 0.0 | 59.13 Neigh | 0.39996 | 0.39996 | 0.39996 | 0.0 | 29.58 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 4.41 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.0921 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 480 Dangerous builds = 334 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573589 -2164.1785 -2164.1785 -1381.1682 416.06247 -353.74226 -4205.8247 -2164.1785 0 1573600 -2164.2491 -2164.2491 962.38637 2108.78 2031.2771 -1252.898 -2164.2491 0 1573700 -2164.268 -2164.268 1.7697577 -21.737078 -33.340643 60.386994 -2164.268 0 1573800 -2164.2692 -2164.2692 0.86545592 -4.3124556 0.54668314 6.3621403 -2164.2692 0 1573900 -2164.2692 -2164.2692 0.63782297 0.97888486 0.64896182 0.28562223 -2164.2692 0 1574000 -2164.2692 -2164.2692 -1.8539076 -0.7945603 -0.76632604 -4.0008366 -2164.2692 0 1574100 -2164.2692 -2164.2692 -0.73095102 -0.86646861 -0.56219235 -0.76419211 -2164.2692 0 1574200 -2164.2692 -2164.2692 -0.0065700485 -0.008881278 0.0014677392 -0.012296607 -2164.2692 0 1574300 -2164.2692 -2164.2692 0.0097363076 0.031947033 -0.0089569993 0.0062188888 -2164.2692 0 1574400 -2164.2692 -2164.2692 -0.093297972 -0.10580358 -0.08083561 -0.093254724 -2164.2692 0 1574500 -2164.2692 -2164.2692 0.020767204 0.032929156 0.0096036159 0.019768839 -2164.2692 0 1574600 -2164.2692 -2164.2692 0.00028398294 -0.012109932 0.021134625 -0.0081727445 -2164.2692 0 1574700 -2164.2692 -2164.2692 -0.00062931631 -0.00054998046 -0.00044564149 -0.00089232698 -2164.2692 0 1574738 -2164.2692 -2164.2692 1.7316962e-07 2.4833118e-07 -1.3368176e-06 1.6079953e-06 -2164.2692 0 Loop time of 1.70769 on 1 procs for 1149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.17846957 -2164.26923814 -2164.26923814 Force two-norm initial, final = 16.2038 1.62366e-08 Force max component initial, final = 15.7923 6.03801e-09 Final line search alpha, max atom move = 1 6.03801e-09 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 68.10 Neigh | 0.34162 | 0.34162 | 0.34162 | 0.0 | 20.00 Comm | 0.069925 | 0.069925 | 0.069925 | 0.0 | 4.09 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.132 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 408 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574738 -2165.3594 -2165.3594 -1466.0954 420.89849 -375.72527 -4443.4596 -2165.3594 0 1574800 -2165.4591 -2165.4591 -24.170321 -77.940055 -164.06824 169.49733 -2165.4591 0 1574900 -2165.4622 -2165.4622 55.056695 1.6613015 173.52374 -10.014962 -2165.4622 0 1575000 -2165.4623 -2165.4623 -1.1051267 -0.45356071 -1.0554653 -1.8063542 -2165.4623 0 1575100 -2165.4623 -2165.4623 -0.62943228 -0.35180046 -0.60947345 -0.92702293 -2165.4623 0 1575200 -2165.4623 -2165.4623 3.7786708 25.872768 -4.3828515 -10.153904 -2165.4623 0 1575300 -2165.4623 -2165.4623 -3.9853657e-05 3.5958406e-05 -0.00023563324 8.0113859e-05 -2165.4623 0 1575400 -2165.4623 -2165.4623 -6.8844438e-05 -8.5601671e-05 -7.3412924e-05 -4.7518718e-05 -2165.4623 0 1575448 -2165.4623 -2165.4623 3.299456e-07 3.6242054e-07 3.6079083e-07 2.6662543e-07 -2165.4623 0 Loop time of 1.13419 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 = energy tolerance Energy initial, next-to-last, final = -2165.3593911 -2165.46228268 -2165.46228268 Force two-norm initial, final = 17.1124 2.26979e-09 Force max component initial, final = 16.6777 1.35954e-09 Final line search alpha, max atom move = 1 1.35954e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71855 | 0.71855 | 0.71855 | 0.0 | 63.35 Neigh | 0.28454 | 0.28454 | 0.28454 | 0.0 | 25.09 Comm | 0.04852 | 0.04852 | 0.04852 | 0.0 | 4.28 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.08176 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 342 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575448 -2166.5547 -2166.5547 -1483.7094 373.34453 -436.83543 -4387.6373 -2166.5547 0 1575500 -2166.6507 -2166.6507 45.074758 -87.804153 215.10732 7.9211107 -2166.6507 0 1575600 -2166.6553 -2166.6553 82.943415 145.18379 64.999686 38.646765 -2166.6553 0 1575700 -2166.6558 -2166.6558 0.63169222 3.2005792 5.9016736 -7.2071761 -2166.6558 0 1575800 -2166.6559 -2166.6559 -1.2602556 -1.6896823 -0.52374812 -1.5673363 -2166.6559 0 1575900 -2166.6559 -2166.6559 -5.6884586 -0.25724591 -7.9972654 -8.8108646 -2166.6559 0 1576000 -2166.6559 -2166.6559 -0.24074301 -0.086895353 -0.18055825 -0.45477543 -2166.6559 0 1576100 -2166.6559 -2166.6559 -0.0028400741 -0.035606635 0.014321332 0.012765081 -2166.6559 0 1576200 -2166.6559 -2166.6559 -0.00084444955 0.00068984017 -0.0025571846 -0.00066600425 -2166.6559 0 1576300 -2166.6559 -2166.6559 2.1629031e-05 -6.4937083e-05 0.00011015704 1.9667134e-05 -2166.6559 0 1576400 -2166.6559 -2166.6559 1.2609844e-07 2.6163273e-07 -9.9476369e-08 2.1613898e-07 -2166.6559 0 1576431 -2166.6559 -2166.6559 -1.0446231e-08 -8.7333853e-09 -8.0963593e-09 -1.4508949e-08 -2166.6559 0 Loop time of 1.56211 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.55474232 -2166.655893 -2166.655893 Force two-norm initial, final = 16.903 9.69288e-11 Force max component initial, final = 16.4612 5.4437e-11 Final line search alpha, max atom move = 1 5.4437e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 64.24 Neigh | 0.37599 | 0.37599 | 0.37599 | 0.0 | 24.07 Comm | 0.06602 | 0.06602 | 0.06602 | 0.0 | 4.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1155 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 452 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576431 -2167.6279 -2167.6279 -1297.8007 318.7512 -381.70018 -3830.4532 -2167.6279 0 1576500 -2167.7015 -2167.7015 -59.314856 -209.03705 -13.868017 44.960495 -2167.7015 0 1576600 -2167.7053 -2167.7053 21.203386 91.303735 -96.450218 68.756641 -2167.7053 0 1576700 -2167.7056 -2167.7056 -2.8944924 -6.0375872 -3.3135684 0.66767828 -2167.7056 0 1576800 -2167.7056 -2167.7056 24.518535 12.623717 31.247525 29.684364 -2167.7056 0 1576900 -2167.7056 -2167.7056 -0.89688478 -1.4905057 -0.31643178 -0.88371684 -2167.7056 0 1577000 -2167.7056 -2167.7056 0.10311271 0.10939657 0.094985267 0.1049563 -2167.7056 0 1577100 -2167.7056 -2167.7056 -0.0049357499 0.0051487663 0.0058966119 -0.025852628 -2167.7056 0 1577194 -2167.7056 -2167.7056 0.012240151 0.016493545 0.0032466202 0.016980287 -2167.7056 0 Loop time of 1.30425 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.62790871 -2167.70562065 -2167.70562065 Force two-norm initial, final = 14.755 9.02081e-05 Force max component initial, final = 14.3649 6.36838e-05 Final line search alpha, max atom move = 1 6.36838e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77276 | 0.77276 | 0.77276 | 0.0 | 59.25 Neigh | 0.38462 | 0.38462 | 0.38462 | 0.0 | 29.49 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 4.38 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.08889 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 460 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577194 -2168.3905 -2168.3905 -892.25713 237.67248 -275.79502 -2638.6488 -2168.3905 0 1577200 -2168.4149 -2168.4149 -475.52826 -405.88362 -373.65523 -647.04593 -2168.4149 0 1577300 -2168.427 -2168.427 -33.361639 -41.259178 -18.023177 -40.802562 -2168.427 0 1577400 -2168.4272 -2168.4272 -12.192616 -7.5054446 -15.771837 -13.300565 -2168.4272 0 1577500 -2168.4272 -2168.4272 1.0174415 0.90118267 0.80965044 1.3414913 -2168.4272 0 1577600 -2168.4272 -2168.4272 -0.6800817 -4.0039073 -1.9851837 3.9488459 -2168.4272 0 1577700 -2168.4272 -2168.4272 0.064245042 0.0083464916 0.068583199 0.11580543 -2168.4272 0 1577800 -2168.4272 -2168.4272 -0.020462625 -0.085958846 -0.014004658 0.038575629 -2168.4272 0 1577868 -2168.4272 -2168.4272 -0.014371149 0.025616386 -0.029282889 -0.039446945 -2168.4272 0 Loop time of 1.07726 on 1 procs for 674 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 = -2168.390523 -2168.42721199 -2168.42721199 Force two-norm initial, final = 10.1768 0.000252727 Force max component initial, final = 9.89197 0.000147891 Final line search alpha, max atom move = 1 0.000147891 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68129 | 0.68129 | 0.68129 | 0.0 | 63.24 Neigh | 0.27285 | 0.27285 | 0.27285 | 0.0 | 25.33 Comm | 0.045449 | 0.045449 | 0.045449 | 0.0 | 4.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.07698 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 329 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577868 -2168.6453 -2168.6453 -285.6502 102.57896 -118.2101 -841.31946 -2168.6453 0 1577900 -2168.6486 -2168.6486 89.016412 68.708888 81.493747 116.8466 -2168.6486 0 1578000 -2168.6489 -2168.6489 3.9864538 7.5687402 1.7307461 2.6598753 -2168.6489 0 1578100 -2168.6489 -2168.6489 5.036217 5.620703 2.6844822 6.8034659 -2168.6489 0 1578200 -2168.6489 -2168.6489 -0.57075309 -2.0435431 1.2225357 -0.89125183 -2168.6489 0 1578300 -2168.6489 -2168.6489 -0.00076306397 -0.010730384 0.0052420038 0.0031991882 -2168.6489 0 1578400 -2168.6489 -2168.6489 -0.005484344 -0.0048227134 -0.001424695 -0.010205624 -2168.6489 0 1578500 -2168.6489 -2168.6489 -0.0047363621 -0.0031611381 -0.0065025822 -0.0045453659 -2168.6489 0 1578600 -2168.6489 -2168.6489 -0.0014447097 -0.00018495301 -0.0026615308 -0.0014876454 -2168.6489 0 1578625 -2168.6489 -2168.6489 -1.658807e-05 -0.00020399668 0.00044962863 -0.00029539617 -2168.6489 0 Loop time of 1.1077 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.64529341 -2168.64890194 -2168.64890194 Force two-norm initial, final = 3.26849 4.64981e-06 Force max component initial, final = 3.15329 1.68514e-06 Final line search alpha, max atom move = 1 1.68514e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76704 | 0.76704 | 0.76704 | 0.0 | 69.25 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 18.88 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 4.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.08611 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 250 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578625 -2168.2991 -2168.2991 465.12652 -24.623205 87.913794 1332.089 -2168.2991 0 1578700 -2168.3074 -2168.3074 -74.242071 -139.94673 -39.861635 -42.917846 -2168.3074 0 1578800 -2168.3076 -2168.3076 -0.47963815 0.96246757 -0.97140383 -1.4299782 -2168.3076 0 1578900 -2168.3076 -2168.3076 0.007621344 0.024242858 0.086999541 -0.088378367 -2168.3076 0 1579000 -2168.3076 -2168.3076 -0.13563684 -0.035049602 -0.44126323 0.069402329 -2168.3076 0 1579100 -2168.3076 -2168.3076 0.81119872 1.1327388 1.7480045 -0.44714709 -2168.3076 0 1579200 -2168.3076 -2168.3076 0.077977479 0.069646995 0.23492109 -0.070635648 -2168.3076 0 1579300 -2168.3076 -2168.3076 -0.051417755 -0.065260473 -0.078641891 -0.0103509 -2168.3076 0 1579302 -2168.3076 -2168.3076 0.00036038522 0.002522254 0.0091495456 -0.010590644 -2168.3076 0 Loop time of 1.00772 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.29914601 -2168.3076376 -2168.3076376 Force two-norm initial, final = 5.10115 0.000100054 Force max component initial, final = 4.99236 3.96902e-05 Final line search alpha, max atom move = 1 3.96902e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68504 | 0.68504 | 0.68504 | 0.0 | 67.98 Neigh | 0.203 | 0.203 | 0.203 | 0.0 | 20.14 Comm | 0.041315 | 0.041315 | 0.041315 | 0.0 | 4.10 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.07763 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 244 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579302 -2167.4382 -2167.4382 1112.8064 -232.99529 266.60317 3304.8114 -2167.4382 0 1579400 -2167.4879 -2167.4879 -13.791769 20.332956 -52.561946 -9.1463166 -2167.4879 0 1579500 -2167.4885 -2167.4885 1.282302 -7.0844349 -0.6822492 11.61359 -2167.4885 0 1579600 -2167.4886 -2167.4886 -2.5234546 -2.6130598 -0.13117843 -4.8261256 -2167.4886 0 1579700 -2167.4886 -2167.4886 0.21098033 0.35359617 0.033589947 0.24575487 -2167.4886 0 1579800 -2167.4886 -2167.4886 -0.050837418 0.021691985 -0.055335424 -0.11886881 -2167.4886 0 1579900 -2167.4886 -2167.4886 -0.14376703 -0.25826061 -0.071471218 -0.10156927 -2167.4886 0 1579984 -2167.4886 -2167.4886 -0.0075348945 -0.0057824652 -0.012282474 -0.0045397438 -2167.4886 0 Loop time of 1.09367 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 = -2167.43821492 -2167.48855562 -2167.48855562 Force two-norm initial, final = 12.7016 0.000137668 Force max component initial, final = 12.387 4.60464e-05 Final line search alpha, max atom move = 1 4.60464e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68928 | 0.68928 | 0.68928 | 0.0 | 63.02 Neigh | 0.2783 | 0.2783 | 0.2783 | 0.0 | 25.45 Comm | 0.046668 | 0.046668 | 0.046668 | 0.0 | 4.27 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.07867 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 336 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579984 -2166.2751 -2166.2751 1597.5403 -345.99095 383.34386 4755.2679 -2166.2751 0 1580000 -2166.3573 -2166.3573 -859.59897 -925.66472 -869.03737 -784.09481 -2166.3573 0 1580100 -2166.3718 -2166.3718 32.433507 0.80895913 -9.0323016 105.52386 -2166.3718 0 1580200 -2166.3725 -2166.3725 -2.4220709 -2.5751115 1.1686969 -5.859798 -2166.3725 0 1580300 -2166.3725 -2166.3725 0.56732718 -6.2139983 3.8257149 4.0902649 -2166.3725 0 1580400 -2166.3725 -2166.3725 0.16709223 -0.52533454 0.10105322 0.92555802 -2166.3725 0 1580500 -2166.3725 -2166.3725 -0.41147006 -2.5435607 0.81370354 0.49544699 -2166.3725 0 1580600 -2166.3725 -2166.3725 -0.66228053 -0.58501051 -1.5807234 0.17889234 -2166.3725 0 1580700 -2166.3725 -2166.3725 9.6732127e-05 -0.002333133 -0.041571094 0.044194423 -2166.3725 0 1580800 -2166.3725 -2166.3725 0.015411306 0.045877108 0.028778879 -0.028422068 -2166.3725 0 1580900 -2166.3725 -2166.3725 -4.3899273e-07 2.0254837e-06 -7.2678506e-06 3.9253888e-06 -2166.3725 0 1580995 -2166.3725 -2166.3725 -5.993244e-07 -6.8051408e-07 -5.7365615e-07 -5.4380296e-07 -2166.3725 0 Loop time of 1.5637 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.27506909 -2166.37251546 -2166.37251546 Force two-norm initial, final = 18.2691 4.29415e-09 Force max component initial, final = 17.8282 2.55266e-09 Final line search alpha, max atom move = 1 2.55266e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 65.23 Neigh | 0.36039 | 0.36039 | 0.36039 | 0.0 | 23.05 Comm | 0.065645 | 0.065645 | 0.065645 | 0.0 | 4.20 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1165 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 434 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580995 -2165.0188 -2165.0188 1813.6366 -405.12967 457.05622 5388.9832 -2165.0188 0 1581000 -2165.0825 -2165.0825 -6668.4763 -8424.4599 -8195.6906 -3385.2782 -2165.0825 0 1581100 -2165.1398 -2165.1398 28.146005 60.925344 -9.2524284 32.765098 -2165.1398 0 1581200 -2165.1407 -2165.1407 -1.372172 -0.52416965 -2.4877594 -1.1045871 -2165.1407 0 1581300 -2165.1407 -2165.1407 0.33270646 -0.030424833 -2.7633372 3.7918815 -2165.1407 0 1581400 -2165.1407 -2165.1407 3.347658 -2.2146655 5.0168933 7.2407463 -2165.1407 0 1581500 -2165.1407 -2165.1407 0.032671323 0.085230339 0.08088744 -0.068103809 -2165.1407 0 1581600 -2165.1407 -2165.1407 0.28543054 0.21545198 0.48724202 0.15359761 -2165.1407 0 1581700 -2165.1407 -2165.1407 -0.3470772 -0.087868108 -0.48897476 -0.46438873 -2165.1407 0 1581800 -2165.1407 -2165.1407 0.0074542918 0.0035881071 0.024730357 -0.0059555883 -2165.1407 0 1581835 -2165.1407 -2165.1407 -0.0021517781 -0.0014903936 -0.00060458379 -0.0043603569 -2165.1407 0 Loop time of 1.2858 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.01877558 -2165.14069719 -2165.14069719 Force two-norm initial, final = 20.7165 2.44958e-05 Force max component initial, final = 20.2116 1.63526e-05 Final line search alpha, max atom move = 1 1.63526e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85054 | 0.85054 | 0.85054 | 0.0 | 66.15 Neigh | 0.28377 | 0.28377 | 0.28377 | 0.0 | 22.07 Comm | 0.053712 | 0.053712 | 0.053712 | 0.0 | 4.18 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.09682 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 344 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581835 -2163.8057 -2163.8057 1789.6392 -482.00747 450.17231 5400.7529 -2163.8057 0 1581900 -2163.9232 -2163.9232 -69.143315 270.6968 -180.43065 -297.69609 -2163.9232 0 1582000 -2163.9261 -2163.9261 19.784146 40.286967 -24.677354 43.742826 -2163.9261 0 1582100 -2163.9265 -2163.9265 -6.5380279 -0.16342895 -42.099073 22.648418 -2163.9265 0 1582200 -2163.9265 -2163.9265 0.57638254 0.89820196 -0.7508716 1.5818173 -2163.9265 0 1582300 -2163.9265 -2163.9265 -0.028447934 0.012777689 0.1294022 -0.22752369 -2163.9265 0 1582400 -2163.9265 -2163.9265 0.014523573 -0.017126582 -0.015960519 0.07665782 -2163.9265 0 1582500 -2163.9265 -2163.9265 -0.00058661275 0.0015574773 -0.00086174283 -0.0024555727 -2163.9265 0 1582557 -2163.9265 -2163.9265 -0.0071554429 -0.0069794228 -0.0058091336 -0.0086777721 -2163.9265 0 Loop time of 1.20653 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.80568701 -2163.92650611 -2163.92650611 Force two-norm initial, final = 20.7849 4.73957e-05 Force max component initial, final = 20.2644 3.25586e-05 Final line search alpha, max atom move = 1 3.25586e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73046 | 0.73046 | 0.73046 | 0.0 | 60.54 Neigh | 0.33905 | 0.33905 | 0.33905 | 0.0 | 28.10 Comm | 0.052561 | 0.052561 | 0.052561 | 0.0 | 4.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.0837 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 409 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582557 -2162.7103 -2162.7103 1673.8098 -459.26382 400.94945 5079.7438 -2162.7103 0 1582600 -2162.8099 -2162.8099 55.987315 52.48736 36.135401 79.339186 -2162.8099 0 1582700 -2162.8148 -2162.8148 19.411814 -5.5320782 -7.328321 71.095841 -2162.8148 0 1582800 -2162.8148 -2162.8148 -1.5606491 -8.4866964 -2.0546901 5.859439 -2162.8148 0 1582900 -2162.8149 -2162.8149 0.27944071 0.61208004 -0.46973327 0.69597536 -2162.8149 0 1583000 -2162.8149 -2162.8149 0.039615367 0.89997732 -0.44264078 -0.33849044 -2162.8149 0 1583100 -2162.8149 -2162.8149 0.011425033 -0.014582216 0.050120638 -0.0012633237 -2162.8149 0 1583200 -2162.8149 -2162.8149 0.12833495 0.29110221 -0.19515704 0.28905969 -2162.8149 0 1583300 -2162.8149 -2162.8149 0.041831319 0.053101713 0.016515673 0.055876571 -2162.8149 0 1583400 -2162.8149 -2162.8149 -0.019770118 -0.047935179 -0.0092364332 -0.0021387425 -2162.8149 0 1583474 -2162.8149 -2162.8149 -0.0006396349 -0.0042954253 0.0029463799 -0.00056985933 -2162.8149 0 Loop time of 1.46631 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.71033722 -2162.81487327 -2162.81487327 Force two-norm initial, final = 19.5389 1.97508e-05 Force max component initial, final = 19.0682 1.61322e-05 Final line search alpha, max atom move = 1 1.61322e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9242 | 0.9242 | 0.9242 | 0.0 | 63.03 Neigh | 0.37223 | 0.37223 | 0.37223 | 0.0 | 25.39 Comm | 0.063022 | 0.063022 | 0.063022 | 0.0 | 4.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1059 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 452 Dangerous builds = 311 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583474 -2161.7677 -2161.7677 1451.7344 -423.04588 350.05881 4428.1901 -2161.7677 0 1583500 -2161.8398 -2161.8398 -46.288303 41.254027 -291.72158 111.60264 -2161.8398 0 1583600 -2161.8478 -2161.8478 -38.24514 -6.1747988 -48.136221 -60.4244 -2161.8478 0 1583700 -2161.8481 -2161.8481 -0.21256206 0.83933796 0.12582606 -1.6028502 -2161.8481 0 1583800 -2161.8482 -2161.8482 15.447237 7.7783747 20.015989 18.547348 -2161.8482 0 1583900 -2161.8482 -2161.8482 0.19362379 0.2004038 0.18074979 0.19971778 -2161.8482 0 1584000 -2161.8482 -2161.8482 0.37825405 0.28969008 0.17403134 0.67104073 -2161.8482 0 1584100 -2161.8482 -2161.8482 -0.0010839002 -0.097887365 0.001961472 0.092674193 -2161.8482 0 1584200 -2161.8482 -2161.8482 0.065240565 -0.022207601 -0.1442936 0.3622229 -2161.8482 0 1584300 -2161.8482 -2161.8482 -0.13225065 -0.049291732 -0.13330241 -0.21415782 -2161.8482 0 1584400 -2161.8482 -2161.8482 -0.038073891 -0.047373923 -0.066088817 -0.0007589349 -2161.8482 0 1584500 -2161.8482 -2161.8482 -0.0024157284 -0.013555468 0.0015478344 0.0047604481 -2161.8482 0 1584600 -2161.8482 -2161.8482 0.00069125756 0.0060419459 -0.012417307 0.0084491336 -2161.8482 0 1584700 -2161.8482 -2161.8482 0.00022438331 4.2980168e-05 0.00040978007 0.00022038969 -2161.8482 0 1584800 -2161.8482 -2161.8482 0.00028037381 -0.00020778222 0.00075895696 0.00028994667 -2161.8482 0 1584900 -2161.8482 -2161.8482 3.4146719e-06 -7.0281205e-06 -6.4091485e-06 2.3681285e-05 -2161.8482 0 1584939 -2161.8482 -2161.8482 -1.1367927e-06 5.2884223e-07 -1.6527226e-06 -2.2864977e-06 -2161.8482 0 Loop time of 2.01481 on 1 procs for 1465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.76771184 -2161.84816403 -2161.84816403 Force two-norm initial, final = 17.0457 1.20695e-08 Force max component initial, final = 16.6294 8.58643e-09 Final line search alpha, max atom move = 1 8.58643e-09 Iterations, force evaluations = 1465 2930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 73.37 Neigh | 0.29044 | 0.29044 | 0.29044 | 0.0 | 14.42 Comm | 0.078712 | 0.078712 | 0.078712 | 0.0 | 3.91 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.07 Other | | 0.1658 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 354 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584939 -2160.9889 -2160.9889 1196.5684 -388.37895 284.45684 3693.6273 -2160.9889 0 1585000 -2161.0435 -2161.0435 83.937705 268.2548 246.53189 -262.97358 -2161.0435 0 1585100 -2161.0452 -2161.0452 35.854635 103.22274 5.1585476 -0.81738738 -2161.0452 0 1585200 -2161.0453 -2161.0453 -16.537054 -10.896722 -44.270373 5.5559339 -2161.0453 0 1585300 -2161.0453 -2161.0453 0.36989507 0.40401681 0.33889461 0.3667738 -2161.0453 0 1585400 -2161.0453 -2161.0453 -0.26001099 -0.29153997 -0.27464328 -0.21384973 -2161.0453 0 1585500 -2161.0453 -2161.0453 0.039301849 -0.081455445 0.16181641 0.037544577 -2161.0453 0 1585600 -2161.0453 -2161.0453 0.022161964 -0.040185969 0.043966478 0.062705382 -2161.0453 0 1585700 -2161.0453 -2161.0453 0.00024814327 0.00013782676 8.9085034e-05 0.00051751803 -2161.0453 0 1585710 -2161.0453 -2161.0453 -0.00056656131 -0.0029152344 -0.0010268563 0.0022424067 -2161.0453 0 Loop time of 1.21487 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.9889126 -2161.04534588 -2161.04534588 Force two-norm initial, final = 14.2302 1.61052e-05 Force max component initial, final = 13.8761 1.09559e-05 Final line search alpha, max atom move = 1 1.09559e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77547 | 0.77547 | 0.77547 | 0.0 | 63.83 Neigh | 0.29895 | 0.29895 | 0.29895 | 0.0 | 24.61 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 4.25 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.088 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 366 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585710 -2160.378 -2160.378 938.61734 -314.29478 217.01565 2913.1311 -2160.378 0 1585800 -2160.413 -2160.413 13.105272 30.632019 -1.7151469 10.398944 -2160.413 0 1585900 -2160.4134 -2160.4134 1.4407452 3.0655239 2.4233493 -1.1666375 -2160.4134 0 1586000 -2160.4135 -2160.4135 -1.7831668 -6.7561801 -1.5520479 2.9587275 -2160.4135 0 1586100 -2160.4135 -2160.4135 1.0062218 0.7134709 3.9253345 -1.6201399 -2160.4135 0 1586200 -2160.4135 -2160.4135 0.014732451 -0.16809395 0.32444579 -0.11215448 -2160.4135 0 1586300 -2160.4135 -2160.4135 0.031321864 -0.039020354 0.066838651 0.066147296 -2160.4135 0 1586376 -2160.4135 -2160.4135 -0.0036065602 0.093644258 0.060123701 -0.16458764 -2160.4135 0 Loop time of 1.05532 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.3780261 -2160.4134578 -2160.4134578 Force two-norm initial, final = 11.2249 0.000781883 Force max component initial, final = 10.9475 0.000618513 Final line search alpha, max atom move = 1 0.000618513 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67318 | 0.67318 | 0.67318 | 0.0 | 63.79 Neigh | 0.26012 | 0.26012 | 0.26012 | 0.0 | 24.65 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 4.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.07656 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 316 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586376 -2159.9328 -2159.9328 671.97409 -255.95586 155.70879 2116.1693 -2159.9328 0 1586400 -2159.9493 -2159.9493 47.695256 -25.756515 55.878227 112.96406 -2159.9493 0 1586500 -2159.9517 -2159.9517 -54.503697 -62.875324 -34.675608 -65.960158 -2159.9517 0 1586600 -2159.9518 -2159.9518 -0.33795303 -0.49667941 -0.26504979 -0.25212988 -2159.9518 0 1586700 -2159.9518 -2159.9518 -0.6086914 0.78847046 -0.59980418 -2.0147405 -2159.9518 0 1586800 -2159.9518 -2159.9518 0.1508944 -0.065518128 0.75482713 -0.23662579 -2159.9518 0 1586900 -2159.9518 -2159.9518 -0.16087002 -0.055543097 -0.10069933 -0.32636763 -2159.9518 0 1587000 -2159.9518 -2159.9518 -0.065959349 -0.15432557 -0.01948387 -0.024068608 -2159.9518 0 1587100 -2159.9518 -2159.9518 -0.016199441 -0.0062571894 -0.018211745 -0.024129389 -2159.9518 0 1587200 -2159.9518 -2159.9518 -0.0001737254 -0.0011514735 -0.00014708176 0.00077737909 -2159.9518 0 1587300 -2159.9518 -2159.9518 -0.00029951675 -0.00055216801 -0.00014368765 -0.00020269459 -2159.9518 0 1587400 -2159.9518 -2159.9518 -0.00028346747 -0.00043786376 -0.00013279774 -0.0002797409 -2159.9518 0 Loop time of 1.43583 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.93280111 -2159.95178824 -2159.95178824 Force two-norm initial, final = 8.1661 2.02987e-06 Force max component initial, final = 7.95457 1.64626e-06 Final line search alpha, max atom move = 1 1.64626e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 71.88 Neigh | 0.22805 | 0.22805 | 0.22805 | 0.0 | 15.88 Comm | 0.057209 | 0.057209 | 0.057209 | 0.0 | 3.98 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1173 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 276 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587400 -2159.6518 -2159.6518 437.82384 -153.67905 108.74933 1358.4012 -2159.6518 0 1587500 -2159.6595 -2159.6595 -62.856687 -106.24431 -54.111972 -28.213782 -2159.6595 0 1587600 -2159.6595 -2159.6595 0.58126903 0.67439713 0.44531033 0.62409962 -2159.6595 0 1587700 -2159.6595 -2159.6595 -1.1852414 -1.7904121 0.19469752 -1.9600096 -2159.6595 0 1587800 -2159.6595 -2159.6595 -0.10817108 -0.13334409 -0.063234254 -0.12793489 -2159.6595 0 1587900 -2159.6595 -2159.6595 0.024962793 -0.061800844 0.03392388 0.10276534 -2159.6595 0 1588000 -2159.6595 -2159.6595 0.040677722 0.07497983 -0.040735891 0.087789226 -2159.6595 0 1588100 -2159.6595 -2159.6595 0.013955784 0.051318774 0.046390043 -0.055841465 -2159.6595 0 1588200 -2159.6595 -2159.6595 0.0040797539 -0.0096095719 0.0067355993 0.015113234 -2159.6595 0 1588300 -2159.6595 -2159.6595 -0.00055529957 -0.0029817376 0.0032101619 -0.001894323 -2159.6595 0 1588400 -2159.6595 -2159.6595 -4.8122898e-07 2.3490085e-05 -1.8878814e-05 -6.0549578e-06 -2159.6595 0 1588500 -2159.6595 -2159.6595 7.0270621e-08 -4.6774622e-06 1.6573899e-06 3.2308841e-06 -2159.6595 0 1588600 -2159.6595 -2159.6595 -7.7027989e-08 -6.4930716e-09 -3.6539348e-07 1.4080258e-07 -2159.6595 0 1588636 -2159.6595 -2159.6595 -6.2712074e-09 -8.2686577e-08 1.2813165e-07 -6.4258695e-08 -2159.6595 0 Loop time of 1.69767 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.65177333 -2159.65954274 -2159.65954274 Force two-norm initial, final = 5.23755 6.57963e-10 Force max component initial, final = 5.10713 4.81787e-10 Final line search alpha, max atom move = 1 4.81787e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2812 | 1.2812 | 1.2812 | 0.0 | 75.47 Neigh | 0.20854 | 0.20854 | 0.20854 | 0.0 | 12.28 Comm | 0.064699 | 0.064699 | 0.064699 | 0.0 | 3.81 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.07 Other | | 0.1418 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 252 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588636 -2159.5327 -2159.5327 191.72555 -45.099488 43.447951 576.8282 -2159.5327 0 1588700 -2159.5341 -2159.5341 29.764268 23.797522 42.532071 22.963212 -2159.5341 0 1588800 -2159.5342 -2159.5342 -2.4693629 -0.87630527 -4.3692505 -2.162533 -2159.5342 0 1588900 -2159.5342 -2159.5342 0.28703877 0.33853161 0.34911091 0.17347381 -2159.5342 0 1589000 -2159.5342 -2159.5342 1.1396802 1.2703753 0.91832114 1.2303441 -2159.5342 0 1589100 -2159.5342 -2159.5342 -0.058757611 -0.06727049 0.023588639 -0.13259098 -2159.5342 0 1589114 -2159.5342 -2159.5342 -0.063598606 -0.055293756 -0.090236052 -0.045266011 -2159.5342 0 Loop time of 0.750726 on 1 procs for 478 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.532726 -2159.53416469 -2159.53416469 Force two-norm initial, final = 2.21671 0.000481692 Force max component initial, final = 2.16895 0.000339317 Final line search alpha, max atom move = 1 0.000339317 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48221 | 0.48221 | 0.48221 | 0.0 | 64.23 Neigh | 0.18071 | 0.18071 | 0.18071 | 0.0 | 24.07 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 4.25 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.06 Other | | 0.05535 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589114 -2159.5749 -2159.5749 -61.947578 14.291564 -7.3449199 -192.78938 -2159.5749 0 1589200 -2159.5751 -2159.5751 -3.1136251 0.09824052 -7.4270185 -2.0120973 -2159.5751 0 1589300 -2159.5751 -2159.5751 0.23569644 -2.9306656 3.4745138 0.16324115 -2159.5751 0 1589400 -2159.5751 -2159.5751 -0.0049658843 -0.0061342354 0.040065041 -0.048828458 -2159.5751 0 1589500 -2159.5751 -2159.5751 0.13347639 0.59366894 -0.0038309212 -0.18940884 -2159.5751 0 1589600 -2159.5751 -2159.5751 0.02185645 -0.018362518 0.053360847 0.03057102 -2159.5751 0 1589700 -2159.5751 -2159.5751 0.0057041928 0.003683779 0.0065230606 0.0069057389 -2159.5751 0 1589800 -2159.5751 -2159.5751 0.0031826917 0.0043107379 -0.0011058124 0.0063431495 -2159.5751 0 1589810 -2159.5751 -2159.5751 0.0067496114 0.018538187 -0.0031290804 0.0048397275 -2159.5751 0 Loop time of 0.964095 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 = -2159.57494968 -2159.57509606 -2159.57509606 Force two-norm initial, final = 0.737569 7.99261e-05 Force max component initial, final = 0.724955 6.97087e-05 Final line search alpha, max atom move = 1 6.97087e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70136 | 0.70136 | 0.70136 | 0.0 | 72.75 Neigh | 0.14448 | 0.14448 | 0.14448 | 0.0 | 14.99 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 3.96 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.0793 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589810 -2159.7788 -2159.7788 -281.29928 123.38264 -66.190572 -901.08992 -2159.7788 0 1589900 -2159.7824 -2159.7824 -38.409872 -12.426021 -0.072299994 -102.7313 -2159.7824 0 1590000 -2159.7824 -2159.7824 -12.80112 -5.5633158 -12.794589 -20.045455 -2159.7824 0 1590100 -2159.7825 -2159.7825 0.37281553 0.56286108 -0.60722725 1.1628128 -2159.7825 0 1590182 -2159.7825 -2159.7825 0.050865351 0.084743768 -0.035308041 0.10316032 -2159.7825 0 Loop time of 0.681531 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.77876777 -2159.78245203 -2159.78245203 Force two-norm initial, final = 3.48435 0.000881407 Force max component initial, final = 3.38835 0.000387912 Final line search alpha, max atom move = 1 0.000387912 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 55.07 Neigh | 0.23088 | 0.23088 | 0.23088 | 0.0 | 33.88 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 4.58 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.05 Other | | 0.04369 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 282 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590182 -2160.1449 -2160.1449 -513.22206 191.95381 -118.36207 -1613.2579 -2160.1449 0 1590200 -2160.1551 -2160.1551 -226.7977 -115.39931 -229.53323 -335.46056 -2160.1551 0 1590300 -2160.1568 -2160.1568 6.0655321 4.0297156 10.621354 3.5455265 -2160.1568 0 1590400 -2160.1569 -2160.1569 -1.7217522 -0.60989344 -2.1115086 -2.4438546 -2160.1569 0 1590500 -2160.1569 -2160.1569 1.0736556 -0.20814278 0.25476327 3.1743462 -2160.1569 0 1590600 -2160.1569 -2160.1569 0.046298363 0.2293618 0.023688149 -0.11415486 -2160.1569 0 1590700 -2160.1569 -2160.1569 0.004595935 0.065075423 0.024196435 -0.075484052 -2160.1569 0 1590792 -2160.1569 -2160.1569 -0.00015784704 0.070253627 -0.13155966 0.060832489 -2160.1569 0 Loop time of 0.957255 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.14491531 -2160.15689677 -2160.15689677 Force two-norm initial, final = 6.22363 0.000797486 Force max component initial, final = 6.06578 0.000494589 Final line search alpha, max atom move = 1 0.000494589 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61497 | 0.61497 | 0.61497 | 0.0 | 64.24 Neigh | 0.23025 | 0.23025 | 0.23025 | 0.0 | 24.05 Comm | 0.04151 | 0.04151 | 0.04151 | 0.0 | 4.34 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.06984 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 283 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590792 -2160.6759 -2160.6759 -753.41466 243.03893 -186.08627 -2317.1966 -2160.6759 0 1590800 -2160.6928 -2160.6928 -349.61778 -966.98243 -478.52653 396.6556 -2160.6928 0 1590900 -2160.7007 -2160.7007 44.039552 72.433424 2.9588902 56.726342 -2160.7007 0 1591000 -2160.7009 -2160.7009 -9.6077908 -26.348655 -7.2926497 4.817932 -2160.7009 0 1591100 -2160.7009 -2160.7009 0.6313316 5.162958 -3.3724615 0.10349831 -2160.7009 0 1591200 -2160.7009 -2160.7009 -0.96314135 0.07297162 -0.9453223 -2.0170734 -2160.7009 0 1591300 -2160.7009 -2160.7009 0.036796879 0.23619819 0.25648963 -0.38229718 -2160.7009 0 1591400 -2160.7009 -2160.7009 -0.020006671 -0.054536973 0.025170109 -0.030653148 -2160.7009 0 1591440 -2160.7009 -2160.7009 -0.041544376 -0.065584234 -0.057847845 -0.0012010478 -2160.7009 0 Loop time of 1.03417 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.6759266 -2160.70086216 -2160.70086216 Force two-norm initial, final = 8.92803 0.000566467 Force max component initial, final = 8.71121 0.000246493 Final line search alpha, max atom move = 1 0.000246493 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65375 | 0.65375 | 0.65375 | 0.0 | 63.21 Neigh | 0.26149 | 0.26149 | 0.26149 | 0.0 | 25.29 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 4.27 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.07403 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 320 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591440 -2161.3741 -2161.3741 -962.64104 302.84992 -220.55031 -2970.2227 -2161.3741 0 1591500 -2161.4131 -2161.4131 5.3075073 38.011104 -103.17284 81.084259 -2161.4131 0 1591600 -2161.4158 -2161.4158 -10.252328 -24.614614 -28.557377 22.415008 -2161.4158 0 1591700 -2161.416 -2161.416 -6.0962406 0.23828872 -2.0142632 -16.512747 -2161.416 0 1591800 -2161.416 -2161.416 0.71970263 1.7733647 -0.46257066 0.84831382 -2161.416 0 1591900 -2161.416 -2161.416 -1.0195997 -0.54653056 -1.0225757 -1.489693 -2161.416 0 1592000 -2161.416 -2161.416 0.014833137 -0.0064112985 0.00029958216 0.050611127 -2161.416 0 1592100 -2161.416 -2161.416 -0.014154654 -0.032065117 0.00058884618 -0.01098769 -2161.416 0 1592200 -2161.416 -2161.416 -0.003021573 -0.0025879737 -0.014767781 0.008291036 -2161.416 0 1592206 -2161.416 -2161.416 -0.015868716 -0.015323108 -0.017634653 -0.014648387 -2161.416 0 Loop time of 1.25113 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.37405534 -2161.41603929 -2161.41603929 Force two-norm initial, final = 11.4356 0.000118205 Force max component initial, final = 11.1636 6.62626e-05 Final line search alpha, max atom move = 1 6.62626e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77153 | 0.77153 | 0.77153 | 0.0 | 61.67 Neigh | 0.337 | 0.337 | 0.337 | 0.0 | 26.94 Comm | 0.054077 | 0.054077 | 0.054077 | 0.0 | 4.32 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.08767 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 412 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592206 -2162.2384 -2162.2384 -1163.9498 338.10148 -276.44721 -3553.5038 -2162.2384 0 1592300 -2162.2992 -2162.2992 -9.4842383 -7.7168783 -8.9738088 -11.762028 -2162.2992 0 1592400 -2162.3001 -2162.3001 12.31338 -0.5896509 26.765839 10.763953 -2162.3001 0 1592500 -2162.3002 -2162.3002 0.45657106 -0.62725942 2.0221631 -0.025190509 -2162.3002 0 1592600 -2162.3002 -2162.3002 0.063776663 0.10465469 0.076668517 0.010006785 -2162.3002 0 1592700 -2162.3002 -2162.3002 0.0027025576 0.0096352619 -0.0076498043 0.0061222151 -2162.3002 0 1592800 -2162.3002 -2162.3002 0.0028649315 0.015459201 0.0018706118 -0.0087350181 -2162.3002 0 1592900 -2162.3002 -2162.3002 0.00085806056 -0.0017883326 0.00097617299 0.0033863412 -2162.3002 0 1593000 -2162.3002 -2162.3002 9.2033683e-06 1.7738384e-05 1.81963e-05 -8.3245788e-06 -2162.3002 0 1593100 -2162.3002 -2162.3002 4.4484338e-08 2.6553249e-08 5.8675764e-08 4.8224001e-08 -2162.3002 0 1593126 -2162.3002 -2162.3002 2.0638057e-07 -1.6267198e-07 6.3836438e-07 1.4344931e-07 -2162.3002 0 Loop time of 1.36638 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.23838298 -2162.30019741 -2162.30019741 Force two-norm initial, final = 13.6777 2.53644e-09 Force max component initial, final = 13.352 2.39785e-09 Final line search alpha, max atom move = 1 2.39785e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92907 | 0.92907 | 0.92907 | 0.0 | 67.99 Neigh | 0.2742 | 0.2742 | 0.2742 | 0.0 | 20.07 Comm | 0.05663 | 0.05663 | 0.05663 | 0.0 | 4.14 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1055 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 334 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593126 -2163.2576 -2163.2576 -1326.9127 384.20232 -308.97866 -4055.9619 -2163.2576 0 1593200 -2163.3381 -2163.3381 -5.4577288 60.868927 26.868496 -104.11061 -2163.3381 0 1593300 -2163.34 -2163.34 10.528116 10.898872 13.814497 6.8709805 -2163.34 0 1593400 -2163.3403 -2163.3403 0.89585583 2.8944589 0.29216329 -0.49905476 -2163.3403 0 1593500 -2163.3404 -2163.3404 -0.63580304 -0.29906388 -0.24388497 -1.3644603 -2163.3404 0 1593600 -2163.3404 -2163.3404 -1.0305423 -1.8987584 -0.92741241 -0.26545602 -2163.3404 0 1593700 -2163.3404 -2163.3404 -1.0787817 -1.8618737 -0.82758912 -0.54688211 -2163.3404 0 1593706 -2163.3404 -2163.3404 -0.16031308 -0.24556383 0.086453184 -0.3218286 -2163.3404 0 Loop time of 1.05047 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.25759713 -2163.3403555 -2163.3403555 Force two-norm initial, final = 15.6102 0.00167969 Force max component initial, final = 15.2346 0.00120885 Final line search alpha, max atom move = 1 0.00120885 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60136 | 0.60136 | 0.60136 | 0.0 | 57.25 Neigh | 0.33375 | 0.33375 | 0.33375 | 0.0 | 31.77 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 4.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.06775 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 406 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593706 -2164.4064 -2164.4064 -1471.2302 385.91524 -333.78541 -4465.8204 -2164.4064 0 1593800 -2164.5052 -2164.5052 -64.829845 -119.53644 44.888377 -119.84148 -2164.5052 0 1593900 -2164.5076 -2164.5076 -0.30745703 -6.885805 3.1381096 2.8253244 -2164.5076 0 1594000 -2164.5076 -2164.5076 2.5662222 8.3165603 4.4035117 -5.0214053 -2164.5076 0 1594100 -2164.5076 -2164.5076 0.067954179 6.0682626 -2.645611 -3.2187891 -2164.5076 0 1594200 -2164.5076 -2164.5076 2.7958775 4.4427881 2.738242 1.2066023 -2164.5076 0 1594300 -2164.5076 -2164.5076 -1.3713351 -2.8035913 -1.3999028 0.089488831 -2164.5076 0 1594400 -2164.5076 -2164.5076 0.040406321 0.020927261 -0.15829489 0.25858659 -2164.5076 0 1594500 -2164.5076 -2164.5076 0.016886274 0.0025125589 0.027998762 0.0201475 -2164.5076 0 1594600 -2164.5076 -2164.5076 -0.011136783 -0.026901424 -0.0017975528 -0.0047113732 -2164.5076 0 1594700 -2164.5076 -2164.5076 0.010940054 0.011236989 0.003990001 0.017593171 -2164.5076 0 1594800 -2164.5076 -2164.5076 -0.00059339484 -0.0017967293 -0.00085675874 0.00087330348 -2164.5076 0 1594900 -2164.5076 -2164.5076 -0.003606027 -0.0060706123 -0.0080845759 0.0033371071 -2164.5076 0 1595000 -2164.5076 -2164.5076 -0.00071863489 -0.00042935093 -0.00090402492 -0.00082252883 -2164.5076 0 1595100 -2164.5076 -2164.5076 -0.00026461892 -0.00027500292 -0.00012812728 -0.00039072656 -2164.5076 0 1595200 -2164.5076 -2164.5076 -8.7480862e-08 2.8814415e-07 -3.9106465e-07 -1.5952208e-07 -2164.5076 0 1595264 -2164.5076 -2164.5076 1.1079291e-08 3.0129437e-08 8.6977776e-08 -8.3869339e-08 -2164.5076 0 Loop time of 2.21537 on 1 procs for 1558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.4063963 -2164.50764073 -2164.50764073 Force two-norm initial, final = 17.1685 5.61017e-10 Force max component initial, final = 16.7674 3.26446e-10 Final line search alpha, max atom move = 1 3.26446e-10 Iterations, force evaluations = 1558 3116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5794 | 1.5794 | 1.5794 | 0.0 | 71.29 Neigh | 0.36703 | 0.36703 | 0.36703 | 0.0 | 16.57 Comm | 0.088651 | 0.088651 | 0.088651 | 0.0 | 4.00 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.07 Other | | 0.1786 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 447 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595264 -2165.6328 -2165.6328 -1524.0822 366.80608 -358.73676 -4580.3159 -2165.6328 0 1595300 -2165.7343 -2165.7343 -836.90947 -778.61799 -954.91744 -777.19299 -2165.7343 0 1595400 -2165.7421 -2165.7421 -40.205288 -20.811377 -27.566698 -72.237789 -2165.7421 0 1595500 -2165.7426 -2165.7426 0.42939166 0.94853072 0.2259739 0.11367036 -2165.7426 0 1595600 -2165.7426 -2165.7426 3.3312628 6.5829935 -3.9507628 7.3615576 -2165.7426 0 1595700 -2165.7426 -2165.7426 1.7503427 0.28691838 -2.3260121 7.2901219 -2165.7426 0 1595800 -2165.7426 -2165.7426 -0.38237913 -0.63175191 -0.39841732 -0.11696818 -2165.7426 0 1595900 -2165.7426 -2165.7426 0.0732361 0.074710857 0.088855597 0.056141847 -2165.7426 0 1596000 -2165.7426 -2165.7426 0.072047702 0.071260715 0.22013654 -0.075254146 -2165.7426 0 1596100 -2165.7426 -2165.7426 -0.0023718707 -0.0035685729 -0.0052859243 0.0017388853 -2165.7426 0 1596200 -2165.7426 -2165.7426 0.004534869 0.00487713 0.0043814638 0.0043460134 -2165.7426 0 1596300 -2165.7426 -2165.7426 -0.00012094292 -5.7529592e-05 0.00033798787 -0.00064328704 -2165.7426 0 1596400 -2165.7426 -2165.7426 3.8605254e-07 1.0717334e-06 -1.7880065e-07 2.6522489e-07 -2165.7426 0 1596477 -2165.7426 -2165.7426 -7.8815866e-08 -3.7288742e-08 -9.2553654e-08 -1.066052e-07 -2165.7426 0 Loop time of 1.76803 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.63279145 -2165.74258314 -2165.74258314 Force two-norm initial, final = 17.6083 5.64075e-10 Force max component initial, final = 17.1899 4.00111e-10 Final line search alpha, max atom move = 1 4.00111e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 69.38 Neigh | 0.32875 | 0.32875 | 0.32875 | 0.0 | 18.59 Comm | 0.072102 | 0.072102 | 0.072102 | 0.0 | 4.08 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1391 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 402 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596477 -2166.8373 -2166.8373 -1460.0305 327.976 -358.2667 -4349.8007 -2166.8373 0 1596500 -2166.9249 -2166.9249 -930.75861 -1501.0226 -585.74237 -705.51082 -2166.9249 0 1596600 -2166.9372 -2166.9372 -34.334126 82.301278 -130.19569 -55.107964 -2166.9372 0 1596700 -2166.9381 -2166.9381 -30.883493 -36.072636 -15.487125 -41.090717 -2166.9381 0 1596800 -2166.9381 -2166.9381 -14.888935 -16.276042 -7.237012 -21.15375 -2166.9381 0 1596900 -2166.9381 -2166.9381 -6.6343229 2.2852581 -9.0664565 -13.12177 -2166.9381 0 1597000 -2166.9381 -2166.9381 -0.52522405 -1.3878408 0.5038672 -0.69169852 -2166.9381 0 1597100 -2166.9381 -2166.9381 -0.94386562 -0.88253214 -0.1166261 -1.8324386 -2166.9381 0 1597200 -2166.9381 -2166.9381 0.010590633 -0.21050098 0.17997236 0.062300518 -2166.9381 0 1597300 -2166.9381 -2166.9381 -0.012192193 -0.067968883 0.061880005 -0.030487702 -2166.9381 0 1597395 -2166.9381 -2166.9381 0.0030143513 0.010999052 -0.011391794 0.0094357957 -2166.9381 0 Loop time of 1.44406 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.83726482 -2166.93807574 -2166.93807574 Force two-norm initial, final = 16.7231 0.000109436 Force max component initial, final = 16.3177 4.27204e-05 Final line search alpha, max atom move = 1 4.27204e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92581 | 0.92581 | 0.92581 | 0.0 | 64.11 Neigh | 0.34957 | 0.34957 | 0.34957 | 0.0 | 24.21 Comm | 0.061671 | 0.061671 | 0.061671 | 0.0 | 4.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Other | | 0.106 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 428 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597395 -2167.8644 -2167.8644 -1239.2451 228.36736 -294.01736 -3652.0854 -2167.8644 0 1597400 -2167.9086 -2167.9086 928.60837 1844.9218 2162.4176 -1221.5142 -2167.9086 0 1597500 -2167.9336 -2167.9336 -105.69284 26.952249 -33.524087 -310.5067 -2167.9336 0 1597600 -2167.9341 -2167.9341 7.0391546 3.8309942 -2.063272 19.349742 -2167.9341 0 1597700 -2167.9341 -2167.9341 -4.1659487 -1.2870679 -3.2872093 -7.9235691 -2167.9341 0 1597800 -2167.9341 -2167.9341 3.6768135 6.7773169 0.62875349 3.62437 -2167.9341 0 1597900 -2167.9341 -2167.9341 0.068530944 -0.19255567 0.50952732 -0.11137882 -2167.9341 0 1598000 -2167.9341 -2167.9341 -0.017424503 -0.043298934 -0.13835814 0.12938357 -2167.9341 0 1598100 -2167.9341 -2167.9341 -0.026935055 -0.031996739 -0.021602589 -0.027205836 -2167.9341 0 1598185 -2167.9341 -2167.9341 0.0066257183 -0.043757705 0.012161179 0.051473681 -2167.9341 0 Loop time of 1.32497 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.86435599 -2167.93411057 -2167.93411057 Force two-norm initial, final = 14.0216 0.000272439 Force max component initial, final = 13.6947 0.000193032 Final line search alpha, max atom move = 1 0.000193032 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79746 | 0.79746 | 0.79746 | 0.0 | 60.19 Neigh | 0.37799 | 0.37799 | 0.37799 | 0.0 | 28.53 Comm | 0.057863 | 0.057863 | 0.057863 | 0.0 | 4.37 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.09071 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48398 ave 48398 max 48398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48398 Ave neighs/atom = 417.224 Neighbor list builds = 462 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598185 -2168.5138 -2168.5138 -763.9539 110.53716 -168.00271 -2234.3961 -2168.5138 0 1598200 -2168.535 -2168.535 -79.495551 -113.3585 -150.64954 25.521387 -2168.535 0 1598300 -2168.5396 -2168.5396 -41.342425 -20.033951 -7.2999887 -96.693334 -2168.5396 0 1598400 -2168.5398 -2168.5398 1.5979981 -1.4457339 5.0307074 1.2090208 -2168.5398 0 1598500 -2168.5398 -2168.5398 1.2893134 -2.7564479 1.4996709 5.1247172 -2168.5398 0 1598600 -2168.5398 -2168.5398 -0.011308797 0.12539843 -0.10870813 -0.050616687 -2168.5398 0 1598700 -2168.5398 -2168.5398 -0.059987729 0.031140614 -0.031220316 -0.17988349 -2168.5398 0 1598800 -2168.5398 -2168.5398 -0.0126839 0.035406151 -0.041055172 -0.032402678 -2168.5398 0 1598900 -2168.5398 -2168.5398 -0.0020226539 0.0055826573 0.003648379 -0.015298998 -2168.5398 0 1599000 -2168.5398 -2168.5398 0.00060506618 0.0054436008 0.0082205488 -0.011848951 -2168.5398 0 1599100 -2168.5398 -2168.5398 -0.00020773648 -0.00021940765 0.00013178521 -0.00053558701 -2168.5398 0 1599200 -2168.5398 -2168.5398 -0.0010265829 -0.0019146379 -0.0010000441 -0.00016506676 -2168.5398 0 1599224 -2168.5398 -2168.5398 0.00064106274 7.3386639e-05 0.0018849502 -3.5148623e-05 -2168.5398 0 Loop time of 1.53094 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.51380735 -2168.53977114 -2168.53977114 Force two-norm initial, final = 8.57197 7.08835e-06 Force max component initial, final = 8.37589 7.06486e-06 Final line search alpha, max atom move = 1 7.06486e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 68.38 Neigh | 0.30212 | 0.30212 | 0.30212 | 0.0 | 19.73 Comm | 0.062634 | 0.062634 | 0.062634 | 0.0 | 4.09 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.06 Other | | 0.1181 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 372 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599224 -2168.6091 -2168.6091 -84.203165 -12.783696 21.577599 -261.4034 -2168.6091 0 1599300 -2168.6094 -2168.6094 -1.359564 9.9437573 -3.6799504 -10.342499 -2168.6094 0 1599400 -2168.6094 -2168.6094 0.28545257 -0.10251178 0.68789833 0.27097115 -2168.6094 0 1599500 -2168.6094 -2168.6094 0.34580184 -0.17488302 1.5211593 -0.30887078 -2168.6094 0 1599600 -2168.6094 -2168.6094 0.022505633 0.044417965 -0.031004519 0.054103452 -2168.6094 0 1599700 -2168.6094 -2168.6094 -0.009815721 0.043569829 -0.038521407 -0.034495586 -2168.6094 0 1599750 -2168.6094 -2168.6094 0.0041980092 -0.018909459 0.0035922339 0.027911253 -2168.6094 0 Loop time of 0.750526 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.60908544 -2168.60943803 -2168.60943803 Force two-norm initial, final = 1.00437 0.000133829 Force max component initial, final = 0.979713 0.000104609 Final line search alpha, max atom move = 1 0.000104609 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5303 | 0.5303 | 0.5303 | 0.0 | 70.66 Neigh | 0.12949 | 0.12949 | 0.12949 | 0.0 | 17.25 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 4.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.06 Other | | 0.05992 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599750 -2168.1115 -2168.1115 646.77457 -174.74955 216.88917 1898.1841 -2168.1115 0 1599800 -2168.1281 -2168.1281 -63.029872 79.179375 -225.80801 -42.460983 -2168.1281 0 1599900 -2168.1286 -2168.1286 17.013365 13.811852 0.77950252 36.448741 -2168.1286 0 1600000 -2168.1287 -2168.1287 6.9706827 13.716263 0.81455398 6.3812311 -2168.1287 0 1600100 -2168.1287 -2168.1287 0.59226645 0.7519791 0.51068765 0.51413259 -2168.1287 0 1600200 -2168.1287 -2168.1287 -0.25339402 -0.38389177 0.10348545 -0.47977573 -2168.1287 0 1600300 -2168.1287 -2168.1287 0.10553187 0.45160897 0.049903905 -0.18491727 -2168.1287 0 1600400 -2168.1287 -2168.1287 -0.12295409 -0.37922883 0.01066254 -0.00029597432 -2168.1287 0 1600500 -2168.1287 -2168.1287 -0.010295622 -0.023984183 0.0055315623 -0.012434246 -2168.1287 0 1600600 -2168.1287 -2168.1287 0.0015018515 0.003321643 0.0065646274 -0.0053807159 -2168.1287 0 1600700 -2168.1287 -2168.1287 -0.00015125822 0.010641936 -0.0015584716 -0.0095372389 -2168.1287 0 1600800 -2168.1287 -2168.1287 -0.0013310495 0.0046544606 -0.0022994992 -0.00634811 -2168.1287 0 1600875 -2168.1287 -2168.1287 -5.4686204e-05 0.00032905931 0.00010151945 -0.00059463738 -2168.1287 0 Loop time of 1.55891 on 1 procs for 1125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.11154446 -2168.1286597 -2168.1286597 Force two-norm initial, final = 7.32836 4.31348e-06 Force max component initial, final = 7.11405 2.2285e-06 Final line search alpha, max atom move = 1 2.2285e-06 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 72.71 Neigh | 0.23427 | 0.23427 | 0.23427 | 0.0 | 15.03 Comm | 0.06176 | 0.06176 | 0.06176 | 0.0 | 3.96 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.07 Other | | 0.1282 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 288 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600875 -2167.1608 -2167.1608 1237.3308 -356.68957 373.90597 3694.7759 -2167.1608 0 1600900 -2167.2163 -2167.2163 13.972079 4.3212994 -46.019821 83.614759 -2167.2163 0 1601000 -2167.2231 -2167.2231 4.2604597 9.1999901 -8.6553669 12.236756 -2167.2231 0 1601100 -2167.2232 -2167.2232 0.63910892 -1.2267157 2.1456034 0.99843904 -2167.2232 0 1601200 -2167.2232 -2167.2232 -0.82486803 -4.988167 8.9287623 -6.4151993 -2167.2232 0 1601300 -2167.2232 -2167.2232 -0.056194284 2.2607973 0.0099250004 -2.4393051 -2167.2232 0 1601400 -2167.2232 -2167.2232 0.1151134 0.032096417 -0.0031784418 0.31642222 -2167.2232 0 1601472 -2167.2232 -2167.2232 -0.00045376149 0.019774669 0.011592484 -0.032728438 -2167.2232 0 Loop time of 0.970609 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.16076228 -2167.22322664 -2167.22322664 Force two-norm initial, final = 14.255 0.000323108 Force max component initial, final = 13.8494 0.00012267 Final line search alpha, max atom move = 1 0.00012267 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60074 | 0.60074 | 0.60074 | 0.0 | 61.89 Neigh | 0.25776 | 0.25776 | 0.25776 | 0.0 | 26.56 Comm | 0.042276 | 0.042276 | 0.042276 | 0.0 | 4.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.06915 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 316 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601472 -2165.9805 -2165.9805 1634.5668 -422.36992 470.92647 4855.1438 -2165.9805 0 1601500 -2166.074 -2166.074 -239.94159 -134.56125 -320.79051 -264.47303 -2166.074 0 1601600 -2166.0823 -2166.0823 85.947767 151.32355 21.733172 84.786581 -2166.0823 0 1601700 -2166.0827 -2166.0827 -8.7949335 3.0874416 -1.7011491 -27.771093 -2166.0827 0 1601800 -2166.0828 -2166.0828 -3.4455451 -0.62003039 -1.0879241 -8.6286809 -2166.0828 0 1601900 -2166.0828 -2166.0828 -0.46444395 0.038461011 -1.3683311 -0.063461745 -2166.0828 0 1602000 -2166.0828 -2166.0828 -0.51404315 -1.5548004 -1.2619717 1.2746426 -2166.0828 0 1602100 -2166.0828 -2166.0828 -0.061931197 0.26252082 -0.28078135 -0.16753306 -2166.0828 0 1602200 -2166.0828 -2166.0828 0.20827666 1.2864881 0.62660879 -1.288267 -2166.0828 0 1602300 -2166.0828 -2166.0828 -0.30058589 -0.25038775 0.6912571 -1.342627 -2166.0828 0 1602400 -2166.0828 -2166.0828 -0.027168321 -0.042332163 -0.032600325 -0.0065724742 -2166.0828 0 1602500 -2166.0828 -2166.0828 -0.0060860626 -0.013055591 -0.0016265546 -0.0035760421 -2166.0828 0 1602600 -2166.0828 -2166.0828 -0.0070718911 -0.0005784677 -0.017257612 -0.003379594 -2166.0828 0 1602700 -2166.0828 -2166.0828 -0.00010697842 -0.00012082414 -0.00023862423 3.8513106e-05 -2166.0828 0 1602800 -2166.0828 -2166.0828 -5.5638133e-07 -1.0195184e-06 8.2103829e-07 -1.4706639e-06 -2166.0828 0 1602900 -2166.0828 -2166.0828 7.6949393e-07 8.4109221e-06 -9.1488161e-06 3.0463759e-06 -2166.0828 0 1602961 -2166.0828 -2166.0828 -2.623204e-08 -5.3083198e-08 -1.9644932e-08 -5.9679905e-09 -2166.0828 0 Loop time of 2.06058 on 1 procs for 1489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.98046447 -2166.08277345 -2166.08277345 Force two-norm initial, final = 18.7042 2.66291e-10 Force max component initial, final = 18.2043 1.99139e-10 Final line search alpha, max atom move = 1 1.99139e-10 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 72.83 Neigh | 0.306 | 0.306 | 0.306 | 0.0 | 14.85 Comm | 0.081666 | 0.081666 | 0.081666 | 0.0 | 3.96 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.07 Other | | 0.1704 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 376 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602961 -2164.7572 -2164.7572 1762.0107 -498.22406 506.00849 5278.2475 -2164.7572 0 1603000 -2164.8667 -2164.8667 -407.2669 -193.39376 -289.30429 -739.10265 -2164.8667 0 1603100 -2164.8739 -2164.8739 0.51599927 17.631445 -14.13779 -1.9456576 -2164.8739 0 1603200 -2164.8744 -2164.8744 -3.2426233 0.74477708 -10.065026 -0.40762138 -2164.8744 0 1603300 -2164.8745 -2164.8745 4.1360782 20.006579 29.789156 -37.3875 -2164.8745 0 1603400 -2164.8745 -2164.8745 -0.30249198 0.18975259 -0.79026406 -0.30696446 -2164.8745 0 1603500 -2164.8745 -2164.8745 0.40627035 0.15163776 0.34002488 0.72714842 -2164.8745 0 1603600 -2164.8745 -2164.8745 -0.034828882 -0.089287384 -0.12576016 0.11056089 -2164.8745 0 1603700 -2164.8745 -2164.8745 -0.017565761 -0.080162206 -0.07752921 0.10499413 -2164.8745 0 1603789 -2164.8745 -2164.8745 -0.0038477034 -0.027852361 0.0074861927 0.0088230579 -2164.8745 0 Loop time of 1.31153 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.75718231 -2164.87448394 -2164.87448394 Force two-norm initial, final = 20.3444 0.000118755 Force max component initial, final = 19.7982 0.000104529 Final line search alpha, max atom move = 1 0.000104529 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83602 | 0.83602 | 0.83602 | 0.0 | 63.74 Neigh | 0.32237 | 0.32237 | 0.32237 | 0.0 | 24.58 Comm | 0.056003 | 0.056003 | 0.056003 | 0.0 | 4.27 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.09617 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 393 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603789 -2165.5497 -2165.5497 -923.98065 -192.01769 143.16651 -2723.0908 -2165.5497 0 1603800 -2165.5785 -2165.5785 993.03537 1487.0932 1628.6094 -136.59651 -2165.5785 0 1603900 -2165.5861 -2165.5861 93.243365 219.77303 -81.828731 141.78579 -2165.5861 0 1604000 -2165.5866 -2165.5866 -38.630523 -74.663378 -42.659392 1.4311998 -2165.5866 0 1604100 -2165.5866 -2165.5866 -1.5413775 4.06491 -1.5729558 -7.1160866 -2165.5866 0 1604200 -2165.5866 -2165.5866 -0.25030559 -3.1677253 -0.016671068 2.4334795 -2165.5866 0 1604300 -2165.5866 -2165.5866 0.014490321 0.00022371941 0.11989561 -0.076648364 -2165.5866 0 1604400 -2165.5866 -2165.5866 -0.10060418 -0.44378748 0.13669102 0.0052839214 -2165.5866 0 1604500 -2165.5866 -2165.5866 -0.020018768 -0.0097632514 -0.0051782628 -0.045114789 -2165.5866 0 1604600 -2165.5866 -2165.5866 -0.075013774 -0.1215498 -0.044829171 -0.058662347 -2165.5866 0 1604655 -2165.5866 -2165.5866 0.058005453 0.054715088 0.069883492 0.049417779 -2165.5866 0 Loop time of 1.33973 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 = -2165.54969607 -2165.58660947 -2165.58660947 Force two-norm initial, final = 10.4441 0.000501628 Force max component initial, final = 10.2184 0.000262161 Final line search alpha, max atom move = 1 0.000262161 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87477 | 0.87477 | 0.87477 | 0.0 | 65.29 Neigh | 0.30772 | 0.30772 | 0.30772 | 0.0 | 22.97 Comm | 0.0564 | 0.0564 | 0.0564 | 0.0 | 4.21 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.09985 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 374 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604655 -2164.3517 -2164.3517 1641.6028 -579.55273 562.715 4941.6462 -2164.3517 0 1604700 -2164.449 -2164.449 80.656044 53.912449 380.32509 -192.2694 -2164.449 0 1604800 -2164.4544 -2164.4544 24.066651 -28.99681 47.085817 54.110946 -2164.4544 0 1604900 -2164.4548 -2164.4548 1.3519593 -2.1829005 5.0815459 1.1572325 -2164.4548 0 1605000 -2164.4549 -2164.4549 2.1447704 1.6474159 1.7798133 3.007082 -2164.4549 0 1605100 -2164.4549 -2164.4549 -1.1626196 -3.2686535 0.60483843 -0.82404371 -2164.4549 0 1605200 -2164.4549 -2164.4549 0.28997891 -0.14595761 0.39670893 0.61918541 -2164.4549 0 1605300 -2164.4549 -2164.4549 0.21087227 -0.078509153 0.2007677 0.51035828 -2164.4549 0 1605400 -2164.4549 -2164.4549 0.0015086364 0.0056857656 -0.0021856266 0.0010257701 -2164.4549 0 1605468 -2164.4549 -2164.4549 -3.3627769e-05 -3.6017519e-05 0.0001505774 -0.00021544319 -2164.4549 0 Loop time of 1.30469 on 1 procs for 813 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.35170147 -2164.45486561 -2164.45486561 Force two-norm initial, final = 19.1263 1.47651e-06 Force max component initial, final = 18.5388 8.08203e-07 Final line search alpha, max atom move = 1 8.08203e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81851 | 0.81851 | 0.81851 | 0.0 | 62.74 Neigh | 0.33546 | 0.33546 | 0.33546 | 0.0 | 25.71 Comm | 0.055984 | 0.055984 | 0.055984 | 0.0 | 4.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.09379 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 408 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605468 -2163.3338 -2163.3338 1521.8743 -527.59245 499.67185 4593.5435 -2163.3338 0 1605500 -2163.4138 -2163.4138 -57.681432 -67.037875 -98.136246 -7.8701754 -2163.4138 0 1605600 -2163.4214 -2163.4214 -17.348665 -14.325623 -17.135167 -20.585205 -2163.4214 0 1605700 -2163.4217 -2163.4217 0.65398983 4.0162874 -2.0200422 -0.034275704 -2163.4217 0 1605800 -2163.4218 -2163.4218 -6.8930915 -2.3797349 -13.892627 -4.4069123 -2163.4218 0 1605900 -2163.4218 -2163.4218 -0.20379289 1.1479638 -0.80541551 -0.95392693 -2163.4218 0 1606000 -2163.4218 -2163.4218 -0.09656678 -0.18981108 -0.17317102 0.073281763 -2163.4218 0 1606100 -2163.4218 -2163.4218 0.015117386 -0.023074226 0.053564626 0.014861758 -2163.4218 0 1606200 -2163.4218 -2163.4218 -1.4795127e-05 0.001987595 0.0067655085 -0.0087974889 -2163.4218 0 1606261 -2163.4218 -2163.4218 -0.010602511 -0.014945555 0.0071226959 -0.023984674 -2163.4218 0 Loop time of 1.30683 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.33375055 -2163.42178242 -2163.42178242 Force two-norm initial, final = 17.763 0.000109499 Force max component initial, final = 17.2398 9.00127e-05 Final line search alpha, max atom move = 1 9.00127e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79884 | 0.79884 | 0.79884 | 0.0 | 61.13 Neigh | 0.35792 | 0.35792 | 0.35792 | 0.0 | 27.39 Comm | 0.05703 | 0.05703 | 0.05703 | 0.0 | 4.36 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.09218 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 436 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606261 -2162.4629 -2162.4629 1320.6521 -458.71718 417.84703 4002.8263 -2162.4629 0 1606300 -2162.5256 -2162.5256 34.158767 488.11915 159.77698 -545.41983 -2162.5256 0 1606400 -2162.5297 -2162.5297 45.767258 41.86923 36.866142 58.566402 -2162.5297 0 1606500 -2162.5297 -2162.5297 -3.7862082 -4.0512853 -5.7879288 -1.5194106 -2162.5297 0 1606600 -2162.5297 -2162.5297 -0.36647063 -0.026806799 -0.99730414 -0.075300951 -2162.5297 0 1606700 -2162.5297 -2162.5297 -0.88457512 -1.0267659 -0.71124428 -0.91571521 -2162.5297 0 1606800 -2162.5297 -2162.5297 0.53481889 0.28193744 1.4122916 -0.089772414 -2162.5297 0 1606900 -2162.5297 -2162.5297 -0.099295099 0.26291401 -0.41765118 -0.14314812 -2162.5297 0 1607000 -2162.5297 -2162.5297 -0.1163086 -0.15565141 -0.11677611 -0.076498282 -2162.5297 0 1607100 -2162.5297 -2162.5297 0.057400111 -0.060269009 -0.0050313977 0.23750074 -2162.5297 0 1607200 -2162.5297 -2162.5297 -0.0069029316 -0.0027352949 0.0080698442 -0.026043344 -2162.5297 0 1607300 -2162.5297 -2162.5297 -0.010068735 0.010493868 -0.021302145 -0.019397929 -2162.5297 0 1607400 -2162.5297 -2162.5297 -0.00040278521 0.00094730308 -0.00034843145 -0.0018072273 -2162.5297 0 1607405 -2162.5297 -2162.5297 0.003089572 -7.9451758e-05 0.005153502 0.0041946657 -2162.5297 0 Loop time of 1.60749 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.46294008 -2162.52970694 -2162.52970694 Force two-norm initial, final = 15.4713 2.65903e-05 Force max component initial, final = 15.0285 1.93545e-05 Final line search alpha, max atom move = 1 1.93545e-05 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 71.68 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 16.23 Comm | 0.063622 | 0.063622 | 0.063622 | 0.0 | 3.96 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.07 Other | | 0.1294 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 318 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607405 -2161.7555 -2161.7555 1078.686 -382.58846 336.73366 3281.9128 -2161.7555 0 1607500 -2161.7998 -2161.7998 29.124532 78.362212 20.91899 -11.907607 -2161.7998 0 1607600 -2161.8007 -2161.8007 -6.5097076 -6.5736654 2.5376874 -15.493145 -2161.8007 0 1607700 -2161.8007 -2161.8007 2.6443147 3.3947862 1.8766904 2.6614674 -2161.8007 0 1607800 -2161.8007 -2161.8007 -0.15418669 -0.6782452 0.39766629 -0.18198117 -2161.8007 0 1607900 -2161.8007 -2161.8007 0.25727823 0.12340207 0.25242647 0.39600613 -2161.8007 0 1608000 -2161.8007 -2161.8007 -0.25325547 -0.32731276 -0.20471473 -0.22773893 -2161.8007 0 1608100 -2161.8007 -2161.8007 -0.0077104041 0.0059133668 -0.012801938 -0.016242641 -2161.8007 0 1608175 -2161.8007 -2161.8007 0.0021166455 0.0056654271 -0.0013504424 0.0020349517 -2161.8007 0 Loop time of 1.15705 on 1 procs for 770 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 = -2161.75549101 -2161.80071152 -2161.80071152 Force two-norm initial, final = 12.6863 2.69151e-05 Force max component initial, final = 12.3261 2.12849e-05 Final line search alpha, max atom move = 1 2.12849e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77398 | 0.77398 | 0.77398 | 0.0 | 66.89 Neigh | 0.24672 | 0.24672 | 0.24672 | 0.0 | 21.32 Comm | 0.047771 | 0.047771 | 0.047771 | 0.0 | 4.13 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.06 Other | | 0.08776 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 302 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608175 -2161.2151 -2161.2151 819.34398 -306.66925 251.38438 2513.3168 -2161.2151 0 1608200 -2161.2385 -2161.2385 10.77976 -56.053152 42.685447 45.706984 -2161.2385 0 1608300 -2161.2416 -2161.2416 -3.9053663 2.2416299 -8.3666083 -5.5911204 -2161.2416 0 1608400 -2161.2418 -2161.2418 6.2787486 17.802064 3.1356514 -2.1014692 -2161.2418 0 1608500 -2161.2418 -2161.2418 -0.29631987 0.67896887 -2.9517846 1.3838561 -2161.2418 0 1608600 -2161.2419 -2161.2419 -0.27014408 -1.8319872 5.5906328 -4.5690778 -2161.2419 0 1608700 -2161.2419 -2161.2419 -0.42750124 -0.4821724 -0.54976702 -0.2505643 -2161.2419 0 1608800 -2161.2419 -2161.2419 -0.07325693 0.024548864 0.0060821554 -0.25040181 -2161.2419 0 1608843 -2161.2419 -2161.2419 -0.041696038 -0.13651961 -0.14503342 0.15646491 -2161.2419 0 Loop time of 1.10708 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.21505533 -2161.2418514 -2161.2418514 Force two-norm initial, final = 9.71922 0.00119261 Force max component initial, final = 9.4421 0.000587807 Final line search alpha, max atom move = 1 0.000587807 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67368 | 0.67368 | 0.67368 | 0.0 | 60.85 Neigh | 0.30672 | 0.30672 | 0.30672 | 0.0 | 27.71 Comm | 0.048491 | 0.048491 | 0.048491 | 0.0 | 4.38 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.05 Other | | 0.07747 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 371 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608843 -2160.8431 -2160.8431 571.6058 -231.85195 179.79289 1766.8765 -2160.8431 0 1608900 -2160.8553 -2160.8553 -3.2646993 -6.4969525 9.0322189 -12.329364 -2160.8553 0 1609000 -2160.8561 -2160.8561 -21.144008 -39.674795 -19.253186 -4.5040425 -2160.8561 0 1609100 -2160.8561 -2160.8561 0.34230884 0.70017908 -0.0091914475 0.33593889 -2160.8561 0 1609200 -2160.8561 -2160.8561 -0.45197532 -2.0758959 -0.13081858 0.85078856 -2160.8561 0 1609280 -2160.8561 -2160.8561 0.025867651 0.10920265 -0.055159433 0.02355974 -2160.8561 0 Loop time of 0.749936 on 1 procs for 437 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 = -2160.84310488 -2160.85611349 -2160.85611349 Force two-norm initial, final = 6.83745 0.000484363 Force max component initial, final = 6.63934 0.000410422 Final line search alpha, max atom move = 1 0.000410422 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4407 | 0.4407 | 0.4407 | 0.0 | 58.77 Neigh | 0.22466 | 0.22466 | 0.22466 | 0.0 | 29.96 Comm | 0.033391 | 0.033391 | 0.033391 | 0.0 | 4.45 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.05 Other | | 0.05069 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 272 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609280 -2160.6387 -2160.6387 318.33499 -97.815302 94.188437 958.63184 -2160.6387 0 1609300 -2160.642 -2160.642 52.757881 85.939372 9.8220921 62.512179 -2160.642 0 1609400 -2160.6426 -2160.6426 -8.7783095 -0.79125112 -26.299359 0.75568181 -2160.6426 0 1609500 -2160.6426 -2160.6426 0.53893456 0.91999684 -0.11409587 0.81090272 -2160.6426 0 1609600 -2160.6426 -2160.6426 5.531293 6.9069036 6.9361158 2.7508596 -2160.6426 0 1609700 -2160.6426 -2160.6426 -0.10864247 -0.16276562 -0.059316218 -0.10384557 -2160.6426 0 1609800 -2160.6426 -2160.6426 -0.0039019548 -0.013221575 0.0018632869 -0.00034757608 -2160.6426 0 1609840 -2160.6426 -2160.6426 0.0048615511 -0.0029795171 0.0059917856 0.011572385 -2160.6426 0 Loop time of 0.869026 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.63865918 -2160.64264865 -2160.64264865 Force two-norm initial, final = 3.69849 5.23655e-05 Force max component initial, final = 3.6028 4.34922e-05 Final line search alpha, max atom move = 1 4.34922e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56547 | 0.56547 | 0.56547 | 0.0 | 65.07 Neigh | 0.20035 | 0.20035 | 0.20035 | 0.0 | 23.05 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 4.35 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.06478 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 242 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609840 -2160.6 -2160.6 66.405482 -25.623411 28.925737 195.91412 -2160.6 0 1609900 -2160.6002 -2160.6002 0.51083601 -0.15595329 5.6679939 -3.9795326 -2160.6002 0 1610000 -2160.6002 -2160.6002 -0.074442672 -0.50476134 0.32173556 -0.040302231 -2160.6002 0 1610100 -2160.6002 -2160.6002 0.15461094 0.16644424 0.30209346 -0.0047048802 -2160.6002 0 1610123 -2160.6002 -2160.6002 -0.016133404 0.076557332 -0.11220258 -0.012754969 -2160.6002 0 Loop time of 0.422113 on 1 procs for 283 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 = -2160.59999959 -2160.60016623 -2160.60016623 Force two-norm initial, final = 0.762273 0.000632369 Force max component initial, final = 0.736364 0.000421732 Final line search alpha, max atom move = 1 0.000421732 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28563 | 0.28563 | 0.28563 | 0.0 | 67.67 Neigh | 0.08635 | 0.08635 | 0.08635 | 0.0 | 20.46 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 4.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.06 Other | | 0.03238 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 104 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610123 -2160.7273 -2160.7273 -188.68922 63.8404 -57.728295 -572.17975 -2160.7273 0 1610200 -2160.7287 -2160.7287 0.79827885 -8.4988228 13.866486 -2.9728266 -2160.7287 0 1610300 -2160.7287 -2160.7287 -0.3164805 -0.40406962 -0.798707 0.25333511 -2160.7287 0 1610400 -2160.7287 -2160.7287 -0.077415379 -0.89716443 0.41163163 0.25328666 -2160.7287 0 1610500 -2160.7287 -2160.7287 0.38477352 -1.3835978 1.6084799 0.92943842 -2160.7287 0 1610550 -2160.7287 -2160.7287 -0.083100754 -0.21868647 0.1764574 -0.20707319 -2160.7287 0 Loop time of 0.670382 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.7273187 -2160.72873577 -2160.72873577 Force two-norm initial, final = 2.20811 0.00134615 Force max component initial, final = 2.15064 0.000821921 Final line search alpha, max atom move = 1 0.000821921 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4324 | 0.4324 | 0.4324 | 0.0 | 64.50 Neigh | 0.15968 | 0.15968 | 0.15968 | 0.0 | 23.82 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 4.22 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.06 Other | | 0.04953 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 192 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610550 -2161.0217 -2161.0217 -404.88355 187.61691 -128.172 -1274.0956 -2161.0217 0 1610600 -2161.0288 -2161.0288 -22.329147 10.566681 -44.917633 -32.636489 -2161.0288 0 1610700 -2161.0291 -2161.0291 -15.811108 4.2535192 -26.689336 -24.997508 -2161.0291 0 1610800 -2161.0291 -2161.0291 -2.7541845 -0.50915795 -1.2641909 -6.4892047 -2161.0291 0 1610900 -2161.0291 -2161.0291 0.38966938 2.1316451 -0.21988731 -0.74274966 -2161.0291 0 1611000 -2161.0291 -2161.0291 0.91091454 0.76487107 1.1518084 0.81606412 -2161.0291 0 1611100 -2161.0291 -2161.0291 0.032549708 -0.045308061 -0.073056942 0.21601413 -2161.0291 0 1611200 -2161.0291 -2161.0291 0.002006107 0.00068738067 0.0033536669 0.0019772733 -2161.0291 0 1611267 -2161.0291 -2161.0291 0.00054476495 0.0004487066 0.0009250395 0.00026054873 -2161.0291 0 Loop time of 1.06332 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 = energy tolerance Energy initial, next-to-last, final = -2161.02166653 -2161.02910316 -2161.02910316 Force two-norm initial, final = 4.94291 1.06602e-05 Force max component initial, final = 4.78864 3.47636e-06 Final line search alpha, max atom move = 1 3.47636e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72398 | 0.72398 | 0.72398 | 0.0 | 68.09 Neigh | 0.21227 | 0.21227 | 0.21227 | 0.0 | 19.96 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 4.10 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.08263 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 255 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611267 -2161.4831 -2161.4831 -659.84985 234.44966 -198.4676 -2015.5316 -2161.4831 0 1611300 -2161.5 -2161.5 -87.646348 -149.83322 -70.33071 -42.775117 -2161.5 0 1611400 -2161.5013 -2161.5013 13.675225 -15.620951 29.084412 27.562215 -2161.5013 0 1611500 -2161.5015 -2161.5015 0.71271997 4.0389976 -2.210005 0.30916726 -2161.5015 0 1611600 -2161.5015 -2161.5015 -3.1729775 1.1260784 -7.6399095 -3.0051013 -2161.5015 0 1611700 -2161.5015 -2161.5015 0.15618633 0.11432996 -0.033780435 0.38800946 -2161.5015 0 1611800 -2161.5015 -2161.5015 -0.013517215 -0.015948862 -0.0093871202 -0.015215662 -2161.5015 0 1611900 -2161.5015 -2161.5015 -0.0020910479 0.0018178947 0.00016849049 -0.0082595288 -2161.5015 0 1611973 -2161.5015 -2161.5015 -0.049605941 -0.044552111 -0.046651453 -0.05761426 -2161.5015 0 Loop time of 1.1101 on 1 procs for 706 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 = -2161.48305991 -2161.50150451 -2161.50150451 Force two-norm initial, final = 7.78286 0.00032599 Force max component initial, final = 7.5744 0.000216516 Final line search alpha, max atom move = 1 0.000216516 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71377 | 0.71377 | 0.71377 | 0.0 | 64.30 Neigh | 0.26827 | 0.26827 | 0.26827 | 0.0 | 24.17 Comm | 0.046499 | 0.046499 | 0.046499 | 0.0 | 4.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.08077 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 321 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611973 -2162.1124 -2162.1124 -859.11043 311.38841 -260.60692 -2628.1128 -2162.1124 0 1612000 -2162.1421 -2162.1421 -13.679939 -65.969027 13.888268 11.040943 -2162.1421 0 1612100 -2162.145 -2162.145 1.7695771 57.440449 15.389771 -67.521489 -2162.145 0 1612200 -2162.1454 -2162.1454 4.4606623 -4.0178547 0.98017814 16.419664 -2162.1454 0 1612300 -2162.1455 -2162.1455 15.123589 -6.6606675 46.538046 5.4933879 -2162.1455 0 1612400 -2162.1455 -2162.1455 0.27217797 0.53302305 0.31856532 -0.035054445 -2162.1455 0 1612500 -2162.1455 -2162.1455 0.38126041 0.4001276 0.23769156 0.50596209 -2162.1455 0 1612600 -2162.1455 -2162.1455 -0.099186829 -0.070893235 0.10241395 -0.3290812 -2162.1455 0 1612648 -2162.1455 -2162.1455 -0.060315363 -0.093112901 -0.0011708123 -0.086662376 -2162.1455 0 Loop time of 1.12631 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.11239698 -2162.14546502 -2162.14546502 Force two-norm initial, final = 10.1582 0.000488121 Force max component initial, final = 9.87455 0.00034975 Final line search alpha, max atom move = 1 0.00034975 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68081 | 0.68081 | 0.68081 | 0.0 | 60.45 Neigh | 0.31857 | 0.31857 | 0.31857 | 0.0 | 28.28 Comm | 0.048879 | 0.048879 | 0.048879 | 0.0 | 4.34 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.0773 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 384 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612648 -2162.9069 -2162.9069 -1053.1127 383.93252 -317.37731 -3225.8932 -2162.9069 0 1612700 -2162.9545 -2162.9545 341.29906 542.68392 513.48964 -32.276384 -2162.9545 0 1612800 -2162.9578 -2162.9578 5.0895694 4.6157553 5.8969568 4.7559961 -2162.9578 0 1612900 -2162.9579 -2162.9579 -2.3772247 -5.9494048 -7.7108389 6.5285697 -2162.9579 0 1613000 -2162.9579 -2162.9579 -0.98484874 -1.7695361 -1.1558388 -0.029171329 -2162.9579 0 1613100 -2162.9579 -2162.9579 0.16812567 1.1719884 -0.27195061 -0.39566077 -2162.9579 0 1613200 -2162.9579 -2162.9579 0.017798875 0.21635145 -0.12834552 -0.034609304 -2162.9579 0 1613300 -2162.9579 -2162.9579 -0.020975699 -0.04516443 0.012502958 -0.030265626 -2162.9579 0 1613355 -2162.9579 -2162.9579 -0.00048623286 -0.013789235 0.015428229 -0.0030976931 -2162.9579 0 Loop time of 1.16944 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 = -2162.90686553 -2162.9579412 -2162.9579412 Force two-norm initial, final = 12.469 7.86999e-05 Force max component initial, final = 12.1175 5.79372e-05 Final line search alpha, max atom move = 1 5.79372e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71421 | 0.71421 | 0.71421 | 0.0 | 61.07 Neigh | 0.32171 | 0.32171 | 0.32171 | 0.0 | 27.51 Comm | 0.050919 | 0.050919 | 0.050919 | 0.0 | 4.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.05 Other | | 0.08183 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 386 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613355 -2163.8544 -2163.8544 -1225.5606 430.29928 -375.55398 -3731.4272 -2163.8544 0 1613400 -2163.9211 -2163.9211 -156.77999 -275.36535 -228.74147 33.766857 -2163.9211 0 1613500 -2163.9243 -2163.9243 30.083453 40.922643 -10.999179 60.326895 -2163.9243 0 1613600 -2163.9244 -2163.9244 -2.7552417 -3.5295279 -1.5678986 -3.1682985 -2163.9244 0 1613700 -2163.9244 -2163.9244 -0.470599 -0.53930212 -0.57823636 -0.2942585 -2163.9244 0 1613800 -2163.9244 -2163.9244 0.027353629 0.5268467 -0.99982596 0.55504015 -2163.9244 0 1613900 -2163.9244 -2163.9244 -0.022470232 0.21441375 0.018860729 -0.30068517 -2163.9244 0 1614000 -2163.9244 -2163.9244 -0.11293497 -0.09984994 -0.18897197 -0.049983004 -2163.9244 0 1614100 -2163.9244 -2163.9244 -0.0017320312 -0.0016526957 -0.0014249179 -0.0021184801 -2163.9244 0 1614200 -2163.9244 -2163.9244 -0.0020825556 -0.0050599275 0.0034275738 -0.0046153132 -2163.9244 0 1614300 -2163.9244 -2163.9244 -6.859995e-05 1.5795347e-05 -0.00022729587 5.7006721e-06 -2163.9244 0 1614400 -2163.9244 -2163.9244 -0.00035560449 -0.00012885915 -0.00051179556 -0.00042615877 -2163.9244 0 1614500 -2163.9244 -2163.9244 7.2891994e-07 6.6400393e-07 8.0686196e-07 7.1589391e-07 -2163.9244 0 1614551 -2163.9244 -2163.9244 -4.3506508e-08 -5.0824905e-08 -3.807471e-08 -4.1619908e-08 -2163.9244 0 Loop time of 1.77091 on 1 procs for 1196 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.85436232 -2163.9244495 -2163.9244495 Force two-norm initial, final = 14.4211 3.42156e-10 Force max component initial, final = 14.012 1.90773e-10 Final line search alpha, max atom move = 1 1.90773e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 68.31 Neigh | 0.34977 | 0.34977 | 0.34977 | 0.0 | 19.75 Comm | 0.072702 | 0.072702 | 0.072702 | 0.0 | 4.11 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.06 Other | | 0.1374 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 420 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614551 -2164.927 -2164.927 -1381.1345 454.89588 -432.07548 -4166.224 -2164.927 0 1614600 -2165.011 -2165.011 -191.64643 -343.21757 -359.28039 127.55866 -2165.011 0 1614700 -2165.0142 -2165.0142 -41.31628 -55.465684 -15.881731 -52.601426 -2165.0142 0 1614800 -2165.0143 -2165.0143 -1.818884 -3.8084638 -2.0295483 0.38136006 -2165.0143 0 1614900 -2165.0143 -2165.0143 -0.81475225 -1.3203819 -1.6743476 0.55047269 -2165.0143 0 1615000 -2165.0143 -2165.0143 -0.58669562 0.4075843 -1.2675153 -0.90015586 -2165.0143 0 1615100 -2165.0143 -2165.0143 0.061096354 0.027830252 0.062634517 0.092824293 -2165.0143 0 1615200 -2165.0143 -2165.0143 -0.010052551 -0.044125962 -0.0097991038 0.023767412 -2165.0143 0 1615229 -2165.0143 -2165.0143 0.00092123197 0.0046857457 0.013186428 -0.015108478 -2165.0143 0 Loop time of 1.11285 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.92698533 -2165.01433434 -2165.01433434 Force two-norm initial, final = 16.0877 9.42776e-05 Force max component initial, final = 15.6392 5.67167e-05 Final line search alpha, max atom move = 1 5.67167e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68591 | 0.68591 | 0.68591 | 0.0 | 61.64 Neigh | 0.2982 | 0.2982 | 0.2982 | 0.0 | 26.80 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 4.31 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.06 Other | | 0.07992 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 358 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615229 -2166.0711 -2166.0711 -1442.7197 457.87956 -497.31361 -4288.7249 -2166.0711 0 1615300 -2166.163 -2166.163 -51.576844 80.828566 -1.611879 -233.94722 -2166.163 0 1615400 -2166.1661 -2166.1661 -74.66443 -188.0187 -116.46472 80.490131 -2166.1661 0 1615500 -2166.1662 -2166.1662 -3.6192202 -0.73323695 -10.715239 0.59081564 -2166.1662 0 1615600 -2166.1662 -2166.1662 -0.94319692 0.018252098 -1.4682224 -1.3796205 -2166.1662 0 1615700 -2166.1662 -2166.1662 -1.2916653 0.09554336 -2.5964655 -1.3740738 -2166.1662 0 1615800 -2166.1662 -2166.1662 -0.33252775 -0.26563708 -0.18950682 -0.54243934 -2166.1662 0 1615900 -2166.1662 -2166.1662 -0.096104185 -0.027454456 -0.07239344 -0.18846466 -2166.1662 0 1616000 -2166.1662 -2166.1662 0.039179216 0.14668257 -0.050145358 0.021000435 -2166.1662 0 1616100 -2166.1662 -2166.1662 -0.00034859134 -0.0021355684 0.0023070187 -0.0012172243 -2166.1662 0 1616200 -2166.1662 -2166.1662 -1.7127991e-06 -2.922363e-05 -2.3963422e-05 4.8048655e-05 -2166.1662 0 1616300 -2166.1662 -2166.1662 6.3201954e-09 -3.3502853e-08 1.1082812e-08 4.1380628e-08 -2166.1662 0 1616400 -2166.1662 -2166.1662 2.3837689e-09 7.751182e-10 -5.7026733e-09 1.2078862e-08 -2166.1662 0 1616429 -2166.1662 -2166.1662 2.2181385e-07 1.6325928e-07 3.0174254e-07 2.0043974e-07 -2166.1662 0 Loop time of 1.77145 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.07107389 -2166.16619504 -2166.16619504 Force two-norm initial, final = 16.5803 1.49204e-09 Force max component initial, final = 16.0927 1.13186e-09 Final line search alpha, max atom move = 1 1.13186e-09 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.215 | 1.215 | 1.215 | 0.0 | 68.59 Neigh | 0.34493 | 0.34493 | 0.34493 | 0.0 | 19.47 Comm | 0.072264 | 0.072264 | 0.072264 | 0.0 | 4.08 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.06 Other | | 0.1379 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 414 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616429 -2167.1849 -2167.1849 -1370.3273 451.25132 -514.30918 -4047.9239 -2167.1849 0 1616500 -2167.2693 -2167.2693 30.350615 31.779857 31.68349 27.588499 -2167.2693 0 1616600 -2167.2711 -2167.2711 8.5364593 9.823039 0.46104281 15.325296 -2167.2711 0 1616700 -2167.2711 -2167.2711 -1.1947357 -0.75955689 3.4383829 -6.263033 -2167.2711 0 1616800 -2167.2711 -2167.2711 -0.84578781 -1.0566275 -0.019040645 -1.4616953 -2167.2711 0 1616900 -2167.2711 -2167.2711 -0.70166777 -0.20213371 -0.70008434 -1.2027853 -2167.2711 0 1617000 -2167.2711 -2167.2711 -0.031123061 -0.16462862 -0.13929674 0.21055618 -2167.2711 0 1617100 -2167.2711 -2167.2711 -0.078667217 -0.14714263 -0.037427436 -0.051431582 -2167.2711 0 1617200 -2167.2711 -2167.2711 0.0063661462 0.0077086366 0.014354908 -0.0029651062 -2167.2711 0 1617300 -2167.2711 -2167.2711 0.0064395625 0.0031134432 0.0043221762 0.011883068 -2167.2711 0 1617400 -2167.2711 -2167.2711 0.021580728 0.032817906 0.041073539 -0.0091492617 -2167.2711 0 1617500 -2167.2711 -2167.2711 0.017356222 0.028657617 0.039418797 -0.016007748 -2167.2711 0 1617600 -2167.2711 -2167.2711 -3.2083124e-05 -0.00077754621 0.00030238499 0.00037891185 -2167.2711 0 1617700 -2167.2711 -2167.2711 -3.756826e-07 -2.2186259e-06 7.2523501e-07 3.6634309e-07 -2167.2711 0 1617709 -2167.2711 -2167.2711 1.0332404e-06 5.9215186e-07 4.8116412e-06 -2.3040718e-06 -2167.2711 0 Loop time of 1.8409 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.18486166 -2167.27109261 -2167.27109261 Force two-norm initial, final = 15.6785 2.23564e-08 Force max component initial, final = 15.183 1.80424e-08 Final line search alpha, max atom move = 1 1.80424e-08 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 70.56 Neigh | 0.31949 | 0.31949 | 0.31949 | 0.0 | 17.36 Comm | 0.074173 | 0.074173 | 0.074173 | 0.0 | 4.03 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.06 Other | | 0.147 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 382 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617709 -2168.112 -2168.112 -1138.2844 392.65896 -476.79189 -3330.7202 -2168.112 0 1617800 -2168.1686 -2168.1686 -267.55948 -377.06258 -92.791243 -332.82461 -2168.1686 0 1617900 -2168.1694 -2168.1694 10.780144 34.411902 -9.7717056 7.700236 -2168.1694 0 1618000 -2168.1694 -2168.1694 0.25675685 0.21786603 0.29370508 0.25869943 -2168.1694 0 1618100 -2168.1694 -2168.1694 2.3339222 2.6292788 2.2760941 2.0963937 -2168.1694 0 1618200 -2168.1694 -2168.1694 -0.069591836 -0.1041574 -0.079293436 -0.02532467 -2168.1694 0 1618300 -2168.1694 -2168.1694 -0.065340137 -0.30356119 -0.20298503 0.31052581 -2168.1694 0 1618400 -2168.1694 -2168.1694 -0.070980158 -0.00040793197 -0.056133215 -0.15639933 -2168.1694 0 1618500 -2168.1694 -2168.1694 -0.039870728 -0.084040699 0.026992028 -0.062563512 -2168.1694 0 1618600 -2168.1694 -2168.1694 -0.0077537168 -0.0027386896 -0.0063027265 -0.014219734 -2168.1694 0 1618700 -2168.1694 -2168.1694 -0.0089072145 -0.0081165911 -0.017732602 -0.00087245038 -2168.1694 0 1618786 -2168.1694 -2168.1694 0.055006538 0.059723041 0.042617334 0.062679238 -2168.1694 0 Loop time of 1.58183 on 1 procs for 1077 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.11203101 -2168.16940394 -2168.16940394 Force two-norm initial, final = 12.9307 0.000362321 Force max component initial, final = 12.4883 0.000235026 Final line search alpha, max atom move = 1 0.000235026 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 69.70 Neigh | 0.29095 | 0.29095 | 0.29095 | 0.0 | 18.39 Comm | 0.063604 | 0.063604 | 0.063604 | 0.0 | 4.02 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.06 Other | | 0.1235 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 350 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618786 -2168.6538 -2168.6538 -617.43349 352.18576 -351.29161 -1853.1946 -2168.6538 0 1618800 -2168.6687 -2168.6687 32.611651 145.5414 3.4564572 -51.162901 -2168.6687 0 1618900 -2168.6716 -2168.6716 20.050976 61.552122 -43.699875 42.300681 -2168.6716 0 1619000 -2168.6719 -2168.6719 3.3208722 16.070194 -2.1031469 -4.004431 -2168.6719 0 1619100 -2168.6719 -2168.6719 -1.6924807 -2.55634 -3.4008888 0.87978679 -2168.6719 0 1619200 -2168.6719 -2168.6719 -0.30422155 -0.20574486 -0.6706485 -0.036271302 -2168.6719 0 1619300 -2168.6719 -2168.6719 -0.10463663 0.058117661 -0.026850557 -0.34517701 -2168.6719 0 1619400 -2168.6719 -2168.6719 -0.13790792 -0.19861949 -0.3365716 0.12146731 -2168.6719 0 1619488 -2168.6719 -2168.6719 -0.063312222 -0.052725745 -0.080331117 -0.056879804 -2168.6719 0 Loop time of 1.17743 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.65377906 -2168.67189965 -2168.67189965 Force two-norm initial, final = 7.32582 0.000582082 Force max component initial, final = 6.94636 0.00030108 Final line search alpha, max atom move = 1 0.00030108 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74033 | 0.74033 | 0.74033 | 0.0 | 62.88 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 26.00 Comm | 0.049885 | 0.049885 | 0.049885 | 0.0 | 4.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.05 Other | | 0.08036 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 368 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619488 -2168.6355 -2168.6355 51.781477 219.0801 -185.29108 121.55542 -2168.6355 0 1619500 -2168.6356 -2168.6356 4.3784322 15.745384 -1.4481138 -1.1619736 -2168.6356 0 1619600 -2168.6356 -2168.6356 4.3775421 6.6798182 -0.31171663 6.7645246 -2168.6356 0 1619700 -2168.6356 -2168.6356 -0.045972579 -0.029692653 -0.12977642 0.021551333 -2168.6356 0 1619800 -2168.6356 -2168.6356 -0.0076004856 0.0019502847 -0.040678287 0.015926546 -2168.6356 0 1619900 -2168.6356 -2168.6356 -0.0017195064 0.0042207716 -0.010469591 0.0010902997 -2168.6356 0 1620000 -2168.6356 -2168.6356 -0.009044299 -0.011613938 -0.0053092014 -0.010209758 -2168.6356 0 1620100 -2168.6356 -2168.6356 0.0012399836 0.0017014699 -0.00046304392 0.0024815248 -2168.6356 0 1620200 -2168.6356 -2168.6356 8.020572e-05 -0.0002434871 -0.00029814327 0.00078224753 -2168.6356 0 1620300 -2168.6356 -2168.6356 1.1027877e-06 1.2408265e-06 1.0645838e-06 1.0029528e-06 -2168.6356 0 1620329 -2168.6356 -2168.6356 -4.7992805e-08 -2.4249128e-07 -2.2768059e-07 3.2619346e-07 -2168.6356 0 Loop time of 1.05911 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.63548168 -2168.63557624 -2168.63557624 Force two-norm initial, final = 1.17129 1.78497e-09 Force max component initial, final = 0.821055 1.22249e-09 Final line search alpha, max atom move = 1 1.22249e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85118 | 0.85118 | 0.85118 | 0.0 | 80.37 Neigh | 0.074225 | 0.074225 | 0.074225 | 0.0 | 7.01 Comm | 0.038473 | 0.038473 | 0.038473 | 0.0 | 3.63 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.07 Other | | 0.09427 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620329 -2168.0239 -2168.0239 811.27009 88.532931 23.105827 2322.1715 -2168.0239 0 1620400 -2168.0484 -2168.0484 42.238215 145.24523 67.92777 -86.458352 -2168.0484 0 1620500 -2168.0491 -2168.0491 -25.048721 -12.637648 -33.196144 -29.312372 -2168.0491 0 1620600 -2168.0491 -2168.0491 -2.4692458 0.78147812 -3.1151874 -5.0740281 -2168.0491 0 1620700 -2168.0491 -2168.0491 -3.0926115 -0.88061401 -5.7446603 -2.6525601 -2168.0491 0 1620800 -2168.0491 -2168.0491 0.038329082 0.22277637 -0.30214678 0.19435765 -2168.0491 0 1620900 -2168.0491 -2168.0491 -0.00031850029 0.00051386243 0.10215276 -0.10362213 -2168.0491 0 1620906 -2168.0491 -2168.0491 -0.050902346 -0.088642809 -0.040905731 -0.023158499 -2168.0491 0 Loop time of 0.882451 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.02390731 -2168.04914208 -2168.04914208 Force two-norm initial, final = 8.87994 0.000376717 Force max component initial, final = 8.703 0.000332294 Final line search alpha, max atom move = 1 0.000332294 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58485 | 0.58485 | 0.58485 | 0.0 | 66.28 Neigh | 0.19388 | 0.19388 | 0.19388 | 0.0 | 21.97 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 4.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.06636 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 234 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620906 -2166.9648 -2166.9648 1405.1049 -124.79797 197.50765 4142.6051 -2166.9648 0 1621000 -2167.0413 -2167.0413 90.357908 -102.819 237.10298 136.78974 -2167.0413 0 1621100 -2167.042 -2167.042 52.558485 48.825134 50.644592 58.20573 -2167.042 0 1621200 -2167.042 -2167.042 -1.9672155 -7.9349412 6.5169002 -4.4836054 -2167.042 0 1621300 -2167.042 -2167.042 -0.19824037 0.0064821161 1.8925103 -2.4937136 -2167.042 0 1621400 -2167.042 -2167.042 -0.13392166 -0.1343857 -0.23695488 -0.030424395 -2167.042 0 1621500 -2167.042 -2167.042 -0.0010125435 -0.076377682 0.13063487 -0.05729482 -2167.042 0 1621600 -2167.042 -2167.042 0.17827388 0.19721895 0.074273944 0.26332874 -2167.042 0 1621700 -2167.042 -2167.042 -0.032935843 0.081455561 -0.060091456 -0.12017163 -2167.042 0 1621800 -2167.042 -2167.042 0.0043238905 0.0011606501 0.0030320936 0.0087789277 -2167.042 0 1621900 -2167.042 -2167.042 -3.7334807e-05 0.0008223776 -0.0012755421 0.00034116006 -2167.042 0 1622000 -2167.042 -2167.042 -0.0015408377 -0.0029991364 -0.0002081025 -0.0014152741 -2167.042 0 1622084 -2167.042 -2167.042 -3.9615378e-06 -3.7749132e-06 -5.7159401e-06 -2.3937602e-06 -2167.042 0 Loop time of 1.67451 on 1 procs for 1178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.96478697 -2167.04201176 -2167.04201176 Force two-norm initial, final = 15.8576 2.72418e-08 Force max component initial, final = 15.5285 2.14322e-08 Final line search alpha, max atom move = 1 2.14322e-08 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1928 | 1.1928 | 1.1928 | 0.0 | 71.23 Neigh | 0.27947 | 0.27947 | 0.27947 | 0.0 | 16.69 Comm | 0.06656 | 0.06656 | 0.06656 | 0.0 | 3.97 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.06 Other | | 0.1344 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 337 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622084 -2165.6854 -2165.6854 1785.4175 -261.60886 309.56593 5308.2955 -2165.6854 0 1622100 -2165.7875 -2165.7875 -333.06083 -639.25068 -765.52353 405.59171 -2165.7875 0 1622200 -2165.8046 -2165.8046 16.645758 -22.011724 47.287135 24.661863 -2165.8046 0 1622300 -2165.8059 -2165.8059 -83.225887 -103.67083 -43.456458 -102.55037 -2165.8059 0 1622400 -2165.806 -2165.806 0.23015662 1.2453703 -0.82754133 0.27264085 -2165.806 0 1622500 -2165.806 -2165.806 2.8675134 -2.1377028 6.6624837 4.0777593 -2165.806 0 1622600 -2165.806 -2165.806 0.086230916 -0.1287947 0.10864069 0.27884676 -2165.806 0 1622700 -2165.806 -2165.806 -0.39669572 -0.31868198 -0.15617689 -0.7152283 -2165.806 0 1622800 -2165.806 -2165.806 -0.3301851 -0.75694187 0.30493693 -0.53855037 -2165.806 0 1622900 -2165.806 -2165.806 -0.0045662542 -0.018433117 -0.012860346 0.0175947 -2165.806 0 1623000 -2165.806 -2165.806 5.2174163e-05 -3.7096666e-06 -9.0342925e-05 0.00025057508 -2165.806 0 1623100 -2165.806 -2165.806 1.307226e-05 8.7633519e-06 1.1922365e-05 1.8531062e-05 -2165.806 0 1623172 -2165.806 -2165.806 6.7650128e-08 -2.5626082e-07 6.4265136e-07 -1.8344015e-07 -2165.806 0 Loop time of 1.93195 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.68544868 -2165.80599602 -2165.80599602 Force two-norm initial, final = 20.3416 2.91262e-09 Force max component initial, final = 19.9046 2.41061e-09 Final line search alpha, max atom move = 1 2.41061e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 72.65 Neigh | 0.33505 | 0.33505 | 0.33505 | 0.0 | 17.34 Comm | 0.067068 | 0.067068 | 0.067068 | 0.0 | 3.47 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.125 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 403 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623172 -2164.3726 -2164.3726 1910.6491 -355.78138 355.37005 5732.3585 -2164.3726 0 1623200 -2164.4948 -2164.4948 182.77634 951.56383 -281.09798 -122.13684 -2164.4948 0 1623300 -2164.5086 -2164.5086 -34.93665 16.58324 -134.50634 13.113146 -2164.5086 0 1623400 -2164.5091 -2164.5091 -2.2207175 -2.4534914 -1.5962175 -2.6124437 -2164.5091 0 1623500 -2164.5091 -2164.5091 0.38938602 0.77415172 0.49829199 -0.10428564 -2164.5091 0 1623600 -2164.5091 -2164.5091 0.27215634 0.42643143 -0.03777734 0.42781492 -2164.5091 0 1623700 -2164.5091 -2164.5091 -0.76287988 -0.54558193 -0.027307347 -1.7157504 -2164.5091 0 1623800 -2164.5091 -2164.5091 -0.0051915523 0.00010774474 -0.010508536 -0.0051738655 -2164.5091 0 1623900 -2164.5091 -2164.5091 0.00025277769 -0.00039656986 -0.00066384612 0.001818749 -2164.5091 0 1624000 -2164.5091 -2164.5091 2.4459866e-05 2.4440276e-05 2.1987248e-05 2.6952073e-05 -2164.5091 0 1624100 -2164.5091 -2164.5091 7.3336998e-07 4.5340133e-06 -1.1614567e-06 -1.1724467e-06 -2164.5091 0 1624170 -2164.5091 -2164.5091 2.6441538e-07 3.5794193e-07 1.9823384e-07 2.3707036e-07 -2164.5091 0 Loop time of 1.49161 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.37262346 -2164.50914961 -2164.50914961 Force two-norm initial, final = 21.9855 1.8202e-09 Force max component initial, final = 21.5036 1.34352e-09 Final line search alpha, max atom move = 1 1.34352e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 67.66 Neigh | 0.30485 | 0.30485 | 0.30485 | 0.0 | 20.44 Comm | 0.061545 | 0.061545 | 0.061545 | 0.0 | 4.13 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1148 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 369 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624170 -2163.1385 -2163.1385 1843.0439 -432.78814 356.66857 5605.2513 -2163.1385 0 1624200 -2163.2557 -2163.2557 -44.045735 -49.604307 -54.302605 -28.230293 -2163.2557 0 1624300 -2163.2666 -2163.2666 5.2027266 121.99061 67.606533 -173.98897 -2163.2666 0 1624400 -2163.267 -2163.267 8.4729175 4.1353957 -14.520494 35.803851 -2163.267 0 1624500 -2163.267 -2163.267 0.31152333 -0.54316418 1.3236968 0.15403732 -2163.267 0 1624600 -2163.267 -2163.267 -0.38501918 -0.6058232 0.39280959 -0.94204394 -2163.267 0 1624700 -2163.267 -2163.267 0.082767807 -0.061331555 0.18997427 0.11966071 -2163.267 0 1624800 -2163.267 -2163.267 0.039215631 0.045662353 0.030266253 0.041718287 -2163.267 0 1624900 -2163.267 -2163.267 0.019277707 0.018052841 -0.012466252 0.052246531 -2163.267 0 1625000 -2163.267 -2163.267 0.0023555758 -0.00015788383 0.017753461 -0.01052885 -2163.267 0 1625100 -2163.267 -2163.267 -0.026303611 -0.034334579 -0.02111911 -0.023457145 -2163.267 0 1625200 -2163.267 -2163.267 1.5054132e-05 -3.0671133e-05 9.1725084e-05 -1.5891555e-05 -2163.267 0 1625241 -2163.267 -2163.267 8.5157059e-05 1.3484837e-05 0.00012231912 0.00011966723 -2163.267 0 Loop time of 1.59812 on 1 procs for 1071 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.13849611 -2163.26703444 -2163.26703444 Force two-norm initial, final = 21.5216 7.22308e-07 Force max component initial, final = 21.0364 4.59243e-07 Final line search alpha, max atom move = 1 4.59243e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 68.87 Neigh | 0.30897 | 0.30897 | 0.30897 | 0.0 | 19.33 Comm | 0.064826 | 0.064826 | 0.064826 | 0.0 | 4.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1226 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 376 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625241 -2162.0417 -2162.0417 1700.6242 -420.33639 359.03706 5163.172 -2162.0417 0 1625300 -2162.1447 -2162.1447 -449.34338 -288.36868 -516.8585 -542.80297 -2162.1447 0 1625400 -2162.1493 -2162.1493 -4.8141758 37.386517 -41.430606 -10.398438 -2162.1493 0 1625500 -2162.1495 -2162.1495 3.6509052 5.9952379 1.8008675 3.1566102 -2162.1495 0 1625600 -2162.1495 -2162.1495 0.9281493 1.7167619 3.8232381 -2.7555521 -2162.1495 0 1625700 -2162.1495 -2162.1495 -0.31861344 -0.11858154 -0.2672293 -0.57002947 -2162.1495 0 1625800 -2162.1495 -2162.1495 0.14617723 -1.324569 0.42505451 1.3380462 -2162.1495 0 1625900 -2162.1495 -2162.1495 0.076078855 0.048052959 0.13042121 0.0497624 -2162.1495 0 1626000 -2162.1495 -2162.1495 0.0028528236 0.013717092 0.0062396355 -0.011398257 -2162.1495 0 1626100 -2162.1495 -2162.1495 2.1255177e-05 0.00017044208 -2.0882355e-05 -8.5794194e-05 -2162.1495 0 1626200 -2162.1495 -2162.1495 2.1610398e-07 -8.4045377e-07 1.9160489e-06 -4.2728313e-07 -2162.1495 0 1626288 -2162.1495 -2162.1495 -3.8327637e-07 -1.399492e-07 -1.0259491e-06 1.6069153e-08 -2162.1495 0 Loop time of 1.62636 on 1 procs for 1047 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.04173655 -2162.14948736 -2162.14948736 Force two-norm initial, final = 19.8349 3.95547e-09 Force max component initial, final = 19.3861 3.85359e-09 Final line search alpha, max atom move = 1 3.85359e-09 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 65.02 Neigh | 0.3787 | 0.3787 | 0.3787 | 0.0 | 23.29 Comm | 0.068483 | 0.068483 | 0.068483 | 0.0 | 4.21 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.06 Other | | 0.1206 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 461 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626288 -2161.1069 -2161.1069 1440.1818 -411.11402 284.69081 4446.9687 -2161.1069 0 1626300 -2161.1719 -2161.1719 -233.10331 -327.69695 -333.91204 -37.70093 -2161.1719 0 1626400 -2161.1854 -2161.1854 -69.871076 -166.1089 -104.20894 60.704611 -2161.1854 0 1626500 -2161.1878 -2161.1878 -19.455028 -35.613521 -20.841937 -1.909625 -2161.1878 0 1626600 -2161.1879 -2161.1879 1.9861401 22.403171 -6.8963439 -9.5484063 -2161.1879 0 1626700 -2161.1879 -2161.1879 -2.1446921 1.1739509 -2.361438 -5.2465892 -2161.1879 0 1626800 -2161.1879 -2161.1879 -0.90987184 -0.040839818 -1.5236705 -1.1651052 -2161.1879 0 1626900 -2161.1879 -2161.1879 -0.066357518 0.0067332449 -0.17158088 -0.034224916 -2161.1879 0 1627000 -2161.1879 -2161.1879 -0.015883636 -0.002139796 0.013878969 -0.059390082 -2161.1879 0 1627099 -2161.1879 -2161.1879 0.028285132 0.03190585 0.051359221 0.0015903243 -2161.1879 0 Loop time of 1.38331 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.10685532 -2161.18787267 -2161.18787267 Force two-norm initial, final = 17.0986 0.000228527 Force max component initial, final = 16.7042 0.000192987 Final line search alpha, max atom move = 1 0.000192987 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81588 | 0.81588 | 0.81588 | 0.0 | 58.98 Neigh | 0.41232 | 0.41232 | 0.41232 | 0.0 | 29.81 Comm | 0.061046 | 0.061046 | 0.061046 | 0.0 | 4.41 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.09315 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 502 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627099 -2160.3387 -2160.3387 1199.269 -362.2686 236.12682 3723.9488 -2160.3387 0 1627100 -2160.3417 -2160.3417 -715.47799 -959.96107 -776.09439 -410.37852 -2160.3417 0 1627200 -2160.394 -2160.394 -0.46904216 -5.6750246 -6.3894314 10.657329 -2160.394 0 1627300 -2160.3952 -2160.3952 2.7290074 -5.7461571 27.483206 -13.550026 -2160.3952 0 1627400 -2160.3952 -2160.3952 -12.080947 -11.177208 -15.058229 -10.007404 -2160.3952 0 1627500 -2160.3952 -2160.3952 1.5959332 0.30665895 1.0538332 3.4273074 -2160.3952 0 1627600 -2160.3952 -2160.3952 -0.069413957 0.73006349 -0.72269944 -0.21560592 -2160.3952 0 1627700 -2160.3952 -2160.3952 0.012001746 0.059660734 0.010317238 -0.033972734 -2160.3952 0 1627800 -2160.3952 -2160.3952 0.20193676 0.22241618 -0.032171083 0.4155652 -2160.3952 0 1627866 -2160.3952 -2160.3952 -0.028898687 -0.034465088 -0.05622167 0.0039906971 -2160.3952 0 Loop time of 1.29353 on 1 procs for 767 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 = -2160.33874955 -2160.3951905 -2160.3951905 Force two-norm initial, final = 14.3212 0.000249165 Force max component initial, final = 13.9937 0.000211329 Final line search alpha, max atom move = 1 0.000211329 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77188 | 0.77188 | 0.77188 | 0.0 | 59.67 Neigh | 0.37558 | 0.37558 | 0.37558 | 0.0 | 29.04 Comm | 0.056824 | 0.056824 | 0.056824 | 0.0 | 4.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.08841 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 458 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627866 -2159.7382 -2159.7382 929.35424 -295.36567 177.11844 2906.31 -2159.7382 0 1627900 -2159.7702 -2159.7702 -350.77763 -317.34382 -305.59978 -429.38929 -2159.7702 0 1628000 -2159.7729 -2159.7729 34.729472 44.66485 -20.334108 79.857672 -2159.7729 0 1628100 -2159.7732 -2159.7732 1.2289544 0.58832731 3.1351079 -0.036572025 -2159.7732 0 1628200 -2159.7732 -2159.7732 1.142047 0.81771943 -4.0409547 6.6493762 -2159.7732 0 1628300 -2159.7733 -2159.7733 -0.7680169 -0.25664738 -2.8454433 0.79804003 -2159.7733 0 1628400 -2159.7733 -2159.7733 0.009955737 0.14754032 0.032544602 -0.15021772 -2159.7733 0 1628500 -2159.7733 -2159.7733 0.36737992 0.076294946 0.50263008 0.52321473 -2159.7733 0 1628600 -2159.7733 -2159.7733 0.0032645081 0.0046971498 0.0016189138 0.0034774607 -2159.7733 0 1628700 -2159.7733 -2159.7733 1.9432135e-05 0.00014769906 -0.00018278311 9.3380462e-05 -2159.7733 0 1628800 -2159.7733 -2159.7733 1.6179931e-05 2.1443194e-05 6.6632278e-06 2.0433372e-05 -2159.7733 0 1628900 -2159.7733 -2159.7733 1.5967403e-07 6.7682957e-08 3.0414447e-07 1.0719467e-07 -2159.7733 0 1628954 -2159.7733 -2159.7733 3.6069708e-09 8.2869755e-09 2.0448209e-09 4.8911589e-10 -2159.7733 0 Loop time of 1.59789 on 1 procs for 1088 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.73818813 -2159.77325421 -2159.77325421 Force two-norm initial, final = 11.1824 1.12975e-10 Force max component initial, final = 10.9248 3.47669e-11 Final line search alpha, max atom move = 1 3.47669e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 68.49 Neigh | 0.31362 | 0.31362 | 0.31362 | 0.0 | 19.63 Comm | 0.065056 | 0.065056 | 0.065056 | 0.0 | 4.07 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.06 Other | | 0.1236 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 382 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628954 -2159.302 -2159.302 662.66706 -243.01857 127.08001 2103.9397 -2159.302 0 1629000 -2159.3195 -2159.3195 9.3124699 29.985083 -13.630109 11.582436 -2159.3195 0 1629100 -2159.3207 -2159.3207 2.875704 5.4858036 0.66375618 2.4775523 -2159.3207 0 1629200 -2159.3207 -2159.3207 -0.3607193 -0.85867544 -0.45591813 0.23243568 -2159.3207 0 1629300 -2159.3207 -2159.3207 -1.1932925 1.4563733 -4.8339758 -0.20227503 -2159.3207 0 1629400 -2159.3207 -2159.3207 -0.012223193 -0.0050568183 -0.032726817 0.001114055 -2159.3207 0 1629500 -2159.3207 -2159.3207 -0.18379116 -0.28029353 -0.3258849 0.054804965 -2159.3207 0 1629600 -2159.3207 -2159.3207 -0.22220074 -0.0052507704 -0.61585148 -0.045499987 -2159.3207 0 1629656 -2159.3207 -2159.3207 -0.050098523 -0.054441267 -0.045444787 -0.050409514 -2159.3207 0 Loop time of 1.09763 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.30202896 -2159.32070058 -2159.32070058 Force two-norm initial, final = 8.10755 0.000480682 Force max component initial, final = 7.91072 0.00020474 Final line search alpha, max atom move = 1 0.00020474 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 64.54 Neigh | 0.26068 | 0.26068 | 0.26068 | 0.0 | 23.75 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 4.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.08125 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 314 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629656 -2159.0274 -2159.0274 430.51059 -145.21496 90.57617 1346.1706 -2159.0274 0 1629700 -2159.0342 -2159.0342 -50.402554 60.631821 -128.31272 -83.526759 -2159.0342 0 1629800 -2159.0349 -2159.0349 -2.1813714 -2.1249581 -1.6844573 -2.7346987 -2159.0349 0 1629900 -2159.0349 -2159.0349 2.5970977 0.15004111 5.0277099 2.6135421 -2159.0349 0 1630000 -2159.0349 -2159.0349 -0.71004169 -0.53322629 0.15780851 -1.7547073 -2159.0349 0 1630048 -2159.0349 -2159.0349 0.12264152 0.092645896 0.16491463 0.11036404 -2159.0349 0 Loop time of 0.727561 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.02736033 -2159.03494573 -2159.03494573 Force two-norm initial, final = 5.18313 0.00105725 Force max component initial, final = 5.0625 0.00062026 Final line search alpha, max atom move = 1 0.00062026 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39538 | 0.39538 | 0.39538 | 0.0 | 54.34 Neigh | 0.25236 | 0.25236 | 0.25236 | 0.0 | 34.69 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 4.59 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.05 Other | | 0.04599 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 304 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630048 -2158.9121 -2158.9121 187.20644 -41.005204 35.635417 566.98911 -2158.9121 0 1630100 -2158.9134 -2158.9134 -2.3413749 -1.452782 -2.8655424 -2.7058003 -2158.9134 0 1630200 -2158.9134 -2158.9134 0.34873065 0.70937155 0.10535332 0.23146707 -2158.9134 0 1630300 -2158.9134 -2158.9134 0.012732049 0.046198019 -0.21362997 0.2056281 -2158.9134 0 1630400 -2158.9134 -2158.9134 0.10599001 0.34099158 -0.091468769 0.068447215 -2158.9134 0 1630500 -2158.9134 -2158.9134 0.58849949 0.55499249 0.7597493 0.45075669 -2158.9134 0 1630600 -2158.9134 -2158.9134 0.016761624 0.058520643 0.004107275 -0.012343044 -2158.9134 0 1630633 -2158.9134 -2158.9134 0.015817265 -0.053631969 -0.049494361 0.15057813 -2158.9134 0 Loop time of 0.855498 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.91205782 -2158.91344108 -2158.91344108 Force two-norm initial, final = 2.17627 0.000669025 Force max component initial, final = 2.13253 0.000566347 Final line search alpha, max atom move = 1 0.000566347 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59 | 0.59 | 0.59 | 0.0 | 68.97 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 18.95 Comm | 0.035304 | 0.035304 | 0.035304 | 0.0 | 4.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.06 Other | | 0.06739 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 198 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630633 -2158.955 -2158.955 -63.461976 14.219993 -5.4030159 -199.2029 -2158.955 0 1630700 -2158.9551 -2158.9551 -1.0194335 3.6016158 -1.211144 -5.4487723 -2158.9551 0 1630800 -2158.9551 -2158.9551 -0.14144614 -0.27251906 0.0072564571 -0.15907581 -2158.9551 0 1630900 -2158.9551 -2158.9551 -1.2778525 -1.2725156 -1.4035868 -1.1574551 -2158.9551 0 1631000 -2158.9551 -2158.9551 -0.00011708441 -0.06366715 0.017539294 0.045776602 -2158.9551 0 1631100 -2158.9551 -2158.9551 0.013798639 -0.014947474 0.044681621 0.011661771 -2158.9551 0 1631200 -2158.9551 -2158.9551 0.00020489008 0.00075647176 0.0015659546 -0.0017077561 -2158.9551 0 1631300 -2158.9551 -2158.9551 0.00014259094 0.00043345998 0.00055270156 -0.00055838871 -2158.9551 0 1631400 -2158.9551 -2158.9551 2.4934471e-07 -1.5031626e-06 1.8432076e-06 4.0798918e-07 -2158.9551 0 1631484 -2158.9551 -2158.9551 3.9590802e-08 -1.6752998e-06 3.0789211e-07 1.4861801e-06 -2158.9551 0 Loop time of 1.08245 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.95496768 -2158.95512479 -2158.95512479 Force two-norm initial, final = 0.761868 8.52115e-09 Force max component initial, final = 0.749272 6.30126e-09 Final line search alpha, max atom move = 1 6.30126e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85751 | 0.85751 | 0.85751 | 0.0 | 79.22 Neigh | 0.086805 | 0.086805 | 0.086805 | 0.0 | 8.02 Comm | 0.040633 | 0.040633 | 0.040633 | 0.0 | 3.75 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.07 Other | | 0.09664 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631484 -2159.1569 -2159.1569 -280.24153 118.80882 -55.012599 -904.52081 -2159.1569 0 1631500 -2159.1599 -2159.1599 -26.613671 -47.991756 -36.047069 4.1978112 -2159.1599 0 1631600 -2159.1606 -2159.1606 1.8386368 7.7237872 0.91612444 -3.1240012 -2159.1606 0 1631700 -2159.1606 -2159.1606 -2.3203266 -0.33868686 -1.5059255 -5.1163673 -2159.1606 0 1631800 -2159.1606 -2159.1606 -0.62390422 -0.21492814 -0.0099103377 -1.6468742 -2159.1606 0 1631900 -2159.1606 -2159.1606 -0.063550005 -0.06494111 -0.062594093 -0.063114814 -2159.1606 0 1632000 -2159.1606 -2159.1606 0.1978204 0.3279094 -0.18095643 0.44650823 -2159.1606 0 1632081 -2159.1606 -2159.1606 -0.021462652 -0.0099022936 -0.063656507 0.009170844 -2159.1606 0 Loop time of 0.964546 on 1 procs for 597 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 = -2159.15688981 -2159.16058691 -2159.16058691 Force two-norm initial, final = 3.49254 0.000255483 Force max component initial, final = 3.40215 0.000239411 Final line search alpha, max atom move = 1 0.000239411 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60165 | 0.60165 | 0.60165 | 0.0 | 62.38 Neigh | 0.25125 | 0.25125 | 0.25125 | 0.0 | 26.05 Comm | 0.041765 | 0.041765 | 0.041765 | 0.0 | 4.33 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.06 Other | | 0.0692 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 306 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632081 -2159.5185 -2159.5185 -509.9291 183.22268 -97.978636 -1615.0313 -2159.5185 0 1632100 -2159.5287 -2159.5287 -5.5078051 26.275228 -48.210016 5.4113728 -2159.5287 0 1632200 -2159.5303 -2159.5303 -14.987047 -45.615854 0.95207549 -0.29736075 -2159.5303 0 1632300 -2159.5304 -2159.5304 26.947789 58.340511 37.375445 -14.87259 -2159.5304 0 1632400 -2159.5304 -2159.5304 -0.86361299 -1.4251707 -0.32647883 -0.83918945 -2159.5304 0 1632500 -2159.5304 -2159.5304 -3.6832404 -1.062283 -3.126676 -6.8607623 -2159.5304 0 1632600 -2159.5304 -2159.5304 0.20308566 0.17557884 0.3307056 0.10297254 -2159.5304 0 1632700 -2159.5304 -2159.5304 -0.2465983 -0.040058355 -0.42163734 -0.2780992 -2159.5304 0 1632800 -2159.5304 -2159.5304 0.017208344 -0.032419539 0.0083006434 0.075743927 -2159.5304 0 1632900 -2159.5304 -2159.5304 0.97836021 1.1367327 0.72236097 1.075987 -2159.5304 0 1633000 -2159.5304 -2159.5304 -0.21495866 -0.3153273 -0.18381067 -0.14573801 -2159.5304 0 1633100 -2159.5304 -2159.5304 -0.056485662 -0.14880268 -0.015074316 -0.0055799894 -2159.5304 0 1633200 -2159.5304 -2159.5304 0.13404616 0.089695534 0.086323077 0.22611988 -2159.5304 0 1633300 -2159.5304 -2159.5304 0.029487115 -0.018049098 0.073272092 0.03323835 -2159.5304 0 1633363 -2159.5304 -2159.5304 0.0063586573 0.0077158636 0.0047953211 0.0065647872 -2159.5304 0 Loop time of 1.77257 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.51847744 -2159.53043343 -2159.53043343 Force two-norm initial, final = 6.22201 5.21645e-05 Force max component initial, final = 6.07406 2.9014e-05 Final line search alpha, max atom move = 1 2.9014e-05 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 72.72 Neigh | 0.2672 | 0.2672 | 0.2672 | 0.0 | 15.07 Comm | 0.069758 | 0.069758 | 0.069758 | 0.0 | 3.94 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.07 Other | | 0.1451 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 328 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633363 -2160.0428 -2160.0428 -730.05398 242.82245 -134.70832 -2298.2761 -2160.0428 0 1633400 -2160.0655 -2160.0655 -127.14493 -343.42805 -145.81788 107.81114 -2160.0655 0 1633500 -2160.0673 -2160.0673 -70.052706 -60.212694 -142.68276 -7.262663 -2160.0673 0 1633600 -2160.0675 -2160.0675 -2.6547213 -5.090899 2.6574638 -5.5307286 -2160.0675 0 1633700 -2160.0675 -2160.0675 -0.51857053 -0.58523697 -0.67262073 -0.29785389 -2160.0675 0 1633800 -2160.0675 -2160.0675 -0.9280256 -0.61361755 -1.4553838 -0.71507549 -2160.0675 0 1633900 -2160.0675 -2160.0675 0.025474328 -0.034094607 0.02916011 0.081357481 -2160.0675 0 1634000 -2160.0675 -2160.0675 0.044952371 0.062134994 -0.025123727 0.097845848 -2160.0675 0 1634100 -2160.0675 -2160.0675 0.0010599152 0.003301625 -0.0053748922 0.0052530129 -2160.0675 0 1634200 -2160.0675 -2160.0675 -6.6719866e-07 -3.3233094e-06 1.1355897e-06 1.8612376e-07 -2160.0675 0 1634300 -2160.0675 -2160.0675 5.0263745e-08 6.1791337e-08 -2.7389417e-08 1.1638931e-07 -2160.0675 0 1634327 -2160.0675 -2160.0675 -2.4253426e-08 6.7146789e-08 -8.3276704e-08 -5.6630364e-08 -2160.0675 0 Loop time of 1.41972 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.04278364 -2160.06750464 -2160.06750464 Force two-norm initial, final = 8.84582 4.64598e-10 Force max component initial, final = 8.64235 3.13087e-10 Final line search alpha, max atom move = 1 3.13087e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97061 | 0.97061 | 0.97061 | 0.0 | 68.37 Neigh | 0.28062 | 0.28062 | 0.28062 | 0.0 | 19.77 Comm | 0.057948 | 0.057948 | 0.057948 | 0.0 | 4.08 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.1095 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 345 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634327 -2160.7336 -2160.7336 -967.92304 271.93253 -199.55977 -2976.1419 -2160.7336 0 1634400 -2160.7744 -2160.7744 9.3829144 7.311899 12.19621 8.6406341 -2160.7744 0 1634500 -2160.7755 -2160.7755 -8.2867644 -11.711449 7.1868349 -20.335679 -2160.7755 0 1634600 -2160.7756 -2160.7756 0.72466409 -0.065373917 -0.16561449 2.4049807 -2160.7756 0 1634700 -2160.7756 -2160.7756 0.43544944 -0.0028506639 0.41368978 0.89550921 -2160.7756 0 1634800 -2160.7756 -2160.7756 -0.084177971 -0.166649 -0.19025563 0.10437071 -2160.7756 0 1634823 -2160.7756 -2160.7756 0.040119716 -0.0045091221 0.072957359 0.051910913 -2160.7756 0 Loop time of 0.890778 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.73358724 -2160.77556352 -2160.77556352 Force two-norm initial, final = 11.4426 0.000346337 Force max component initial, final = 11.1889 0.000274212 Final line search alpha, max atom move = 1 0.000274212 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 56.33 Neigh | 0.28992 | 0.28992 | 0.28992 | 0.0 | 32.55 Comm | 0.04008 | 0.04008 | 0.04008 | 0.0 | 4.50 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.16 Other | | 0.05748 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 356 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634823 -2161.5916 -2161.5916 -1172.5079 312.61035 -231.14167 -3598.9925 -2161.5916 0 1634900 -2161.6517 -2161.6517 0.35579974 -120.827 151.10803 -29.213627 -2161.6517 0 1635000 -2161.654 -2161.654 -69.20509 -56.009989 -135.86813 -15.737151 -2161.654 0 1635100 -2161.6543 -2161.6543 -3.645333 -1.6114006 -5.8450942 -3.4795043 -2161.6543 0 1635200 -2161.6543 -2161.6543 1.9989939 2.1036287 2.5183692 1.3749839 -2161.6543 0 1635300 -2161.6543 -2161.6543 0.083576905 0.11419713 0.056445844 0.080087739 -2161.6543 0 1635400 -2161.6543 -2161.6543 0.13558555 -0.17160043 0.57725704 0.0011000415 -2161.6543 0 1635500 -2161.6543 -2161.6543 0.32252842 0.61066246 0.3243455 0.032577311 -2161.6543 0 1635600 -2161.6543 -2161.6543 0.0076736823 0.038726263 -0.0050391955 -0.010666021 -2161.6543 0 1635700 -2161.6543 -2161.6543 0.021862803 0.011612702 0.023772552 0.030203154 -2161.6543 0 1635800 -2161.6543 -2161.6543 0.031415282 0.027028231 0.03536132 0.031856295 -2161.6543 0 1635900 -2161.6543 -2161.6543 0.00043670541 0.0005941681 0.00084346859 -0.00012752046 -2161.6543 0 1636000 -2161.6543 -2161.6543 -0.00029118419 -0.00033909388 -0.00030890748 -0.00022555121 -2161.6543 0 1636100 -2161.6543 -2161.6543 -2.4589243e-05 -0.00014901541 -1.796783e-05 9.3215511e-05 -2161.6543 0 1636157 -2161.6543 -2161.6543 4.5448115e-06 -1.7815726e-05 4.1165762e-05 -9.7156017e-06 -2161.6543 0 Loop time of 1.90436 on 1 procs for 1334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.59158175 -2161.65434619 -2161.65434619 Force two-norm initial, final = 13.8283 1.85302e-07 Force max component initial, final = 13.5265 1.54668e-07 Final line search alpha, max atom move = 1 1.54668e-07 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 70.83 Neigh | 0.32456 | 0.32456 | 0.32456 | 0.0 | 17.04 Comm | 0.076789 | 0.076789 | 0.076789 | 0.0 | 4.03 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.06 Other | | 0.1527 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 394 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636157 -2162.6122 -2162.6122 -1340.9429 350.19877 -256.7541 -4116.2733 -2162.6122 0 1636200 -2162.6921 -2162.6921 101.03416 87.928895 138.02566 77.147935 -2162.6921 0 1636300 -2162.6965 -2162.6965 -5.1898933 -4.8315538 -4.7060326 -6.0320937 -2162.6965 0 1636400 -2162.6967 -2162.6967 9.8047035 10.014618 30.544237 -11.144745 -2162.6967 0 1636500 -2162.6968 -2162.6968 1.4802859 -4.5911499 2.8626164 6.1693914 -2162.6968 0 1636600 -2162.6968 -2162.6968 -0.16431154 1.0506389 0.35948777 -1.9030612 -2162.6968 0 1636700 -2162.6968 -2162.6968 0.0061770378 -0.033608386 0.031675787 0.020463712 -2162.6968 0 1636800 -2162.6968 -2162.6968 -0.10754311 0.078182951 -0.22472679 -0.1760855 -2162.6968 0 1636813 -2162.6968 -2162.6968 0.0015697703 0.010365938 -0.033479388 0.02782276 -2162.6968 0 Loop time of 1.17912 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.612157 -2162.696766 -2162.696766 Force two-norm initial, final = 15.8144 0.000200497 Force max component initial, final = 15.4651 0.000125739 Final line search alpha, max atom move = 1 0.000125739 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66359 | 0.66359 | 0.66359 | 0.0 | 56.28 Neigh | 0.38481 | 0.38481 | 0.38481 | 0.0 | 32.64 Comm | 0.053537 | 0.053537 | 0.053537 | 0.0 | 4.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.07646 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 468 Dangerous builds = 333 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636813 -2163.775 -2163.775 -1521.3337 332.66308 -299.53409 -4597.1301 -2163.775 0 1636900 -2163.8795 -2163.8795 -195.19385 292.71878 -690.03081 -188.26951 -2163.8795 0 1637000 -2163.8812 -2163.8812 1.7270483 3.254381 0.13598723 1.7907766 -2163.8812 0 1637100 -2163.8812 -2163.8812 -0.85308734 -2.9547969 2.2716173 -1.8760824 -2163.8812 0 1637200 -2163.8812 -2163.8812 -5.9384722 -3.0701461 -6.8437125 -7.901558 -2163.8812 0 1637300 -2163.8812 -2163.8812 0.056926132 0.027099766 0.16954455 -0.025865921 -2163.8812 0 1637400 -2163.8812 -2163.8812 0.063608195 0.18084781 0.079421821 -0.069445045 -2163.8812 0 1637500 -2163.8812 -2163.8812 0.1434835 0.31539982 0.12018276 -0.005132088 -2163.8812 0 1637600 -2163.8812 -2163.8812 -0.0065301077 0.011750765 -0.01165141 -0.019689679 -2163.8812 0 1637700 -2163.8812 -2163.8812 -0.0058443176 -0.022159898 -0.015460457 0.020087402 -2163.8812 0 1637800 -2163.8812 -2163.8812 -0.002903544 0.018705287 -0.0162713 -0.011144619 -2163.8812 0 1637900 -2163.8812 -2163.8812 6.5436922e-05 -0.0044814095 -0.0019301197 0.00660784 -2163.8812 0 1637930 -2163.8812 -2163.8812 0.02093534 0.02460149 0.022030552 0.016173977 -2163.8812 0 Loop time of 1.59263 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.77504391 -2163.88120421 -2163.88120421 Force two-norm initial, final = 17.6409 0.00013891 Force max component initial, final = 17.2646 9.23416e-05 Final line search alpha, max atom move = 1 9.23416e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 70.97 Neigh | 0.26922 | 0.26922 | 0.26922 | 0.0 | 16.90 Comm | 0.063827 | 0.063827 | 0.063827 | 0.0 | 4.01 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.07 Other | | 0.128 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 326 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637930 -2165.0408 -2165.0408 -1567.612 328.9486 -278.22553 -4753.5592 -2165.0408 0 1638000 -2165.1539 -2165.1539 -143.88277 -537.29609 127.18649 -21.538702 -2165.1539 0 1638100 -2165.1589 -2165.1589 -19.424791 -2.7545414 -58.41947 2.8996391 -2165.1589 0 1638200 -2165.1596 -2165.1596 -4.3993273 -4.7052802 -1.4776844 -7.0150172 -2165.1596 0 1638300 -2165.1596 -2165.1596 -11.605584 -32.149696 11.583461 -14.250517 -2165.1596 0 1638400 -2165.1596 -2165.1596 -0.012349715 0.22953515 0.12948278 -0.39606707 -2165.1596 0 1638500 -2165.1596 -2165.1596 0.21340176 -0.44130868 0.474485 0.60702897 -2165.1596 0 1638600 -2165.1596 -2165.1596 0.020219072 0.15527074 0.13122651 -0.22584003 -2165.1596 0 1638674 -2165.1596 -2165.1596 -0.014577574 -0.020247619 0.0070709638 -0.030556068 -2165.1596 0 Loop time of 1.22447 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.04084036 -2165.15960759 -2165.15960759 Force two-norm initial, final = 18.239 0.000196083 Force max component initial, final = 17.8441 0.000114708 Final line search alpha, max atom move = 1 0.000114708 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7518 | 0.7518 | 0.7518 | 0.0 | 61.40 Neigh | 0.33188 | 0.33188 | 0.33188 | 0.0 | 27.10 Comm | 0.053234 | 0.053234 | 0.053234 | 0.0 | 4.35 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.08674 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 407 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638674 -2166.3263 -2166.3263 -1552.764 268.01861 -253.51648 -4672.7941 -2166.3263 0 1638700 -2166.429 -2166.429 -244.91035 -132.47033 -221.33675 -380.92397 -2166.429 0 1638800 -2166.4417 -2166.4417 -89.762053 323.87497 -195.01543 -398.14571 -2166.4417 0 1638900 -2166.4424 -2166.4424 -0.32594779 0.41515407 -0.23524414 -1.1577533 -2166.4424 0 1639000 -2166.4425 -2166.4425 -1.7938802 3.7209791 -7.3455847 -1.7570349 -2166.4425 0 1639100 -2166.4425 -2166.4425 0.054562503 -0.30851261 0.36975113 0.10244899 -2166.4425 0 1639200 -2166.4425 -2166.4425 0.12020125 0.29855239 0.057318635 0.0047327442 -2166.4425 0 1639275 -2166.4425 -2166.4425 0.013122176 -0.069039856 -0.046598608 0.15500499 -2166.4425 0 Loop time of 1.05904 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.32627862 -2166.44247734 -2166.44247734 Force two-norm initial, final = 17.9117 0.000886422 Force max component initial, final = 17.5328 0.000581637 Final line search alpha, max atom move = 1 0.000581637 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60541 | 0.60541 | 0.60541 | 0.0 | 57.17 Neigh | 0.33504 | 0.33504 | 0.33504 | 0.0 | 31.64 Comm | 0.047973 | 0.047973 | 0.047973 | 0.0 | 4.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.06994 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 410 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639275 -2167.4938 -2167.4938 -1409.7633 136.44859 -222.64246 -4143.096 -2167.4938 0 1639300 -2167.5725 -2167.5725 -118.54561 -168.46626 22.385357 -209.55593 -2167.5725 0 1639400 -2167.5851 -2167.5851 -83.885234 -247.55669 -71.287771 67.188758 -2167.5851 0 1639500 -2167.5855 -2167.5855 1.8182143 -4.7857613 -2.7865748 13.026979 -2167.5855 0 1639600 -2167.5855 -2167.5855 -0.95228259 -2.6721461 2.3819637 -2.5666654 -2167.5855 0 1639700 -2167.5855 -2167.5855 3.1627688 3.675718 2.317439 3.4951493 -2167.5855 0 1639800 -2167.5855 -2167.5855 6.3489731 16.632886 -8.8387407 11.252774 -2167.5855 0 1639900 -2167.5855 -2167.5855 -0.0021802527 -0.0050674567 0.0012097109 -0.0026830122 -2167.5855 0 1640000 -2167.5855 -2167.5855 -0.0036498416 -0.0054371483 -0.0027726344 -0.002739742 -2167.5855 0 1640100 -2167.5855 -2167.5855 -8.0016322e-06 1.6012739e-05 -3.9329916e-05 -6.8771983e-07 -2167.5855 0 1640200 -2167.5855 -2167.5855 1.1592002e-07 2.4356463e-07 1.5660364e-07 -5.2408203e-08 -2167.5855 0 1640212 -2167.5855 -2167.5855 6.777543e-09 5.8243716e-09 8.7020755e-09 5.8061819e-09 -2167.5855 0 Loop time of 1.46926 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.49379801 -2167.58550699 -2167.58550699 Force two-norm initial, final = 15.862 6.47921e-11 Force max component initial, final = 15.5386 3.26262e-11 Final line search alpha, max atom move = 1 3.26262e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94318 | 0.94318 | 0.94318 | 0.0 | 64.19 Neigh | 0.35578 | 0.35578 | 0.35578 | 0.0 | 24.21 Comm | 0.062375 | 0.062375 | 0.062375 | 0.0 | 4.25 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1069 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 438 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640212 -2168.3549 -2168.3549 -1020.2856 11.363863 -99.379119 -2972.8416 -2168.3549 0 1640300 -2168.3998 -2168.3998 -16.301922 -12.118574 -21.080915 -15.706278 -2168.3998 0 1640400 -2168.4013 -2168.4013 20.470262 32.933015 14.668479 13.809293 -2168.4013 0 1640500 -2168.4013 -2168.4013 -0.32552698 -1.2606004 1.8234779 -1.5394584 -2168.4013 0 1640600 -2168.4014 -2168.4014 0.81087716 2.1098143 -3.1143124 3.4371297 -2168.4014 0 1640700 -2168.4014 -2168.4014 0.63008545 1.170281 2.5230821 -1.8031067 -2168.4014 0 1640800 -2168.4014 -2168.4014 -0.026904771 -0.32800237 -0.71483578 0.96212384 -2168.4014 0 1640900 -2168.4014 -2168.4014 -0.014290429 -0.13056937 -0.047927025 0.1356251 -2168.4014 0 1641000 -2168.4014 -2168.4014 0.019096747 0.063828473 0.017678882 -0.024217113 -2168.4014 0 1641100 -2168.4014 -2168.4014 0.00076034759 0.00041436871 0.0010287135 0.00083796059 -2168.4014 0 1641200 -2168.4014 -2168.4014 8.8712457e-06 1.2300019e-05 2.8432203e-06 1.1470498e-05 -2168.4014 0 1641300 -2168.4014 -2168.4014 -2.0516121e-08 1.6527578e-08 -8.8539758e-08 1.0463816e-08 -2168.4014 0 1641335 -2168.4014 -2168.4014 -1.7297974e-08 -5.072619e-07 2.2048357e-07 2.3488441e-07 -2168.4014 0 Loop time of 1.6805 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.35488927 -2168.40135768 -2168.40135768 Force two-norm initial, final = 11.3666 2.25771e-09 Force max component initial, final = 11.1453 1.90108e-09 Final line search alpha, max atom move = 1 1.90108e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 67.42 Neigh | 0.34939 | 0.34939 | 0.34939 | 0.0 | 20.79 Comm | 0.069056 | 0.069056 | 0.069056 | 0.0 | 4.11 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Other | | 0.1279 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48358 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 416.879 Neighbor list builds = 432 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641335 -2168.7109 -2168.7109 -403.05119 -125.47556 86.592403 -1170.2704 -2168.7109 0 1641400 -2168.7176 -2168.7176 49.22328 57.572292 94.790646 -4.6930981 -2168.7176 0 1641500 -2168.7179 -2168.7179 10.444578 12.257373 13.844939 5.2314217 -2168.7179 0 1641600 -2168.7179 -2168.7179 2.8116485 2.3602717 3.8973163 2.1773575 -2168.7179 0 1641700 -2168.7179 -2168.7179 -1.2290381 -1.155837 -1.1787566 -1.3525206 -2168.7179 0 1641800 -2168.7179 -2168.7179 -0.59671664 -1.2465042 -0.47355671 -0.070089015 -2168.7179 0 1641900 -2168.7179 -2168.7179 -0.063971451 0.0071494637 -0.15104552 -0.0480183 -2168.7179 0 1642000 -2168.7179 -2168.7179 -0.014515195 -0.0070975586 -0.024507454 -0.011940573 -2168.7179 0 1642100 -2168.7179 -2168.7179 -0.00019540858 -0.0041547992 0.0024835002 0.0010850732 -2168.7179 0 1642200 -2168.7179 -2168.7179 -1.3580181e-05 -9.3567809e-06 -1.5449224e-05 -1.5934538e-05 -2168.7179 0 1642300 -2168.7179 -2168.7179 -1.3182645e-06 -1.4730382e-06 -1.0825668e-06 -1.3991886e-06 -2168.7179 0 1642328 -2168.7179 -2168.7179 -2.2917445e-06 -1.1499228e-06 4.2833636e-07 -6.1536469e-06 -2168.7179 0 Loop time of 1.40229 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.7109311 -2168.71794845 -2168.71794845 Force two-norm initial, final = 4.50954 2.3585e-08 Force max component initial, final = 4.38625 2.30649e-08 Final line search alpha, max atom move = 1 2.30649e-08 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99763 | 0.99763 | 0.99763 | 0.0 | 71.14 Neigh | 0.23522 | 0.23522 | 0.23522 | 0.0 | 16.77 Comm | 0.056006 | 0.056006 | 0.056006 | 0.0 | 3.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.1124 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 290 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642328 -2168.4662 -2168.4662 320.86411 -290.12156 286.91997 965.79393 -2168.4662 0 1642400 -2168.4706 -2168.4706 -13.410031 20.070225 -16.978318 -43.322001 -2168.4706 0 1642500 -2168.4708 -2168.4708 -12.169821 -10.34843 -8.8678913 -17.293143 -2168.4708 0 1642600 -2168.4708 -2168.4708 -3.9725126 -1.7716786 -9.0806451 -1.0652142 -2168.4708 0 1642700 -2168.4708 -2168.4708 -0.16710139 -0.29590037 -0.29135787 0.08595409 -2168.4708 0 1642800 -2168.4708 -2168.4708 -0.075397093 0.47211276 -0.28087959 -0.41742445 -2168.4708 0 1642892 -2168.4708 -2168.4708 -0.065778072 -0.059196526 -0.086633394 -0.051504295 -2168.4708 0 Loop time of 0.872342 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.46621402 -2168.47080933 -2168.47080933 Force two-norm initial, final = 3.99474 0.000462626 Force max component initial, final = 3.6195 0.000324684 Final line search alpha, max atom move = 1 0.000324684 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 65.13 Neigh | 0.20177 | 0.20177 | 0.20177 | 0.0 | 23.13 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 4.23 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.06489 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 248 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642892 -2167.706 -2167.706 965.74973 -468.79233 461.48428 2904.5572 -2167.706 0 1642900 -2167.7331 -2167.7331 -119.02607 -87.83287 -76.767686 -192.47767 -2167.7331 0 1643000 -2167.7448 -2167.7448 -26.929986 24.837397 20.149861 -125.77722 -2167.7448 0 1643100 -2167.7455 -2167.7455 -3.2695403 3.3786469 0.97954687 -14.166815 -2167.7455 0 1643200 -2167.7456 -2167.7456 7.9787185 12.100151 -2.0267996 13.862804 -2167.7456 0 1643300 -2167.7456 -2167.7456 0.2943844 0.36805516 0.23017919 0.28491885 -2167.7456 0 1643400 -2167.7456 -2167.7456 0.35428204 0.65477066 0.08995305 0.31812241 -2167.7456 0 1643500 -2167.7456 -2167.7456 -0.074667761 -0.06055355 -0.083873649 -0.079576084 -2167.7456 0 1643600 -2167.7456 -2167.7456 0.0041454211 0.0043248994 0.0045687646 0.0035425992 -2167.7456 0 1643700 -2167.7456 -2167.7456 -6.1991301e-05 -6.0778626e-05 -6.5400791e-05 -5.9794484e-05 -2167.7456 0 1643800 -2167.7456 -2167.7456 3.9669124e-08 -6.2693292e-08 2.1739998e-07 -3.5699313e-08 -2167.7456 0 1643844 -2167.7456 -2167.7456 -9.6788079e-09 -1.3721143e-08 -7.4986344e-09 -7.8166468e-09 -2167.7456 0 Loop time of 1.53175 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.70600317 -2167.74557759 -2167.74557759 Force two-norm initial, final = 11.3737 1.57175e-10 Force max component initial, final = 10.8862 5.14453e-11 Final line search alpha, max atom move = 1 5.14453e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99068 | 0.99068 | 0.99068 | 0.0 | 64.68 Neigh | 0.36584 | 0.36584 | 0.36584 | 0.0 | 23.88 Comm | 0.064379 | 0.064379 | 0.064379 | 0.0 | 4.20 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1098 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 448 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643844 -2166.6382 -2166.6382 1476.0741 -497.57811 582.25768 4343.5427 -2166.6382 0 1643900 -2166.7164 -2166.7164 -35.417826 -24.128402 -98.705342 16.580265 -2166.7164 0 1644000 -2166.7202 -2166.7202 16.492165 38.873237 -25.070743 35.674001 -2166.7202 0 1644100 -2166.7202 -2166.7202 -0.82999609 0.29631813 -1.9805481 -0.8057583 -2166.7202 0 1644200 -2166.7202 -2166.7202 -0.26746096 -0.20518637 -0.32994652 -0.26724998 -2166.7202 0 1644300 -2166.7202 -2166.7202 0.047767865 0.12469354 -0.3195299 0.33813995 -2166.7202 0 1644400 -2166.7202 -2166.7202 0.0064980417 -0.10340849 0.11203879 0.010863825 -2166.7202 0 1644500 -2166.7202 -2166.7202 0.00074291314 -0.0062492169 0.011373288 -0.0028953319 -2166.7202 0 1644600 -2166.7202 -2166.7202 0.0029325413 0.0043271984 0.0063029781 -0.0018325526 -2166.7202 0 1644700 -2166.7202 -2166.7202 0.0088868375 0.018084237 0.0044529539 0.004123322 -2166.7202 0 1644800 -2166.7202 -2166.7202 0.0011950011 -0.0035874123 0.0017954761 0.0053769395 -2166.7202 0 1644900 -2166.7202 -2166.7202 -0.00067526222 -0.00059721074 -0.00072413256 -0.00070444337 -2166.7202 0 1645000 -2166.7202 -2166.7202 0.00076404422 0.00091750817 4.1228587e-05 0.0013333959 -2166.7202 0 1645100 -2166.7202 -2166.7202 2.1751581e-06 3.0199619e-06 1.3625151e-06 2.1429974e-06 -2166.7202 0 1645160 -2166.7202 -2166.7202 3.4962278e-08 -7.8459185e-09 1.2321296e-07 -1.0480213e-08 -2166.7202 0 Loop time of 1.76175 on 1 procs for 1316 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.63820024 -2166.72024819 -2166.72024819 Force two-norm initial, final = 16.8384 5.18052e-10 Force max component initial, final = 16.2831 4.62022e-10 Final line search alpha, max atom move = 1 4.62022e-10 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.324 | 1.324 | 1.324 | 0.0 | 75.16 Neigh | 0.21707 | 0.21707 | 0.21707 | 0.0 | 12.32 Comm | 0.068259 | 0.068259 | 0.068259 | 0.0 | 3.87 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.07 Other | | 0.151 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 266 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645160 -2165.471 -2165.471 1660.6068 -554.48494 595.62796 4940.6773 -2165.471 0 1645200 -2165.5677 -2165.5677 -42.806385 -79.742122 -110.37353 61.6965 -2165.5677 0 1645300 -2165.5746 -2165.5746 -47.703936 -63.256947 -32.22817 -47.62669 -2165.5746 0 1645400 -2165.575 -2165.575 16.363996 54.518842 9.5345816 -14.961435 -2165.575 0 1645500 -2165.575 -2165.575 6.5144623 19.526688 -3.0792734 3.0959725 -2165.575 0 1645600 -2165.575 -2165.575 0.36102928 0.395933 0.50851971 0.17863513 -2165.575 0 1645700 -2165.575 -2165.575 0.07300782 -0.12480137 -0.12676602 0.47059085 -2165.575 0 1645800 -2165.575 -2165.575 -0.12489688 -0.33467661 -0.44542616 0.40541212 -2165.575 0 1645868 -2165.575 -2165.575 -0.089749448 -0.073357902 -0.23740975 0.041519312 -2165.575 0 Loop time of 1.187 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.47102461 -2165.57503581 -2165.57503581 Force two-norm initial, final = 19.1223 0.00107689 Force max component initial, final = 18.528 0.000890588 Final line search alpha, max atom move = 1 0.000890588 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71522 | 0.71522 | 0.71522 | 0.0 | 60.25 Neigh | 0.33659 | 0.33659 | 0.33659 | 0.0 | 28.36 Comm | 0.052032 | 0.052032 | 0.052032 | 0.0 | 4.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.08234 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 410 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645868 -2166.2895 -2166.2895 -973.83406 -198.73091 120.3692 -2843.1405 -2166.2895 0 1645900 -2166.3262 -2166.3262 -16.956128 3.4017235 -36.171003 -18.099105 -2166.3262 0 1646000 -2166.3299 -2166.3299 -57.862754 19.210811 -105.76074 -87.038337 -2166.3299 0 1646100 -2166.3303 -2166.3303 -12.704428 5.096568 -35.157269 -8.0525818 -2166.3303 0 1646200 -2166.3303 -2166.3303 -1.8038743 -8.9973983 0.027418891 3.5583565 -2166.3303 0 1646300 -2166.3303 -2166.3303 0.62100359 1.3108123 0.26217799 0.29002042 -2166.3303 0 1646400 -2166.3303 -2166.3303 -0.019665451 -0.028640356 -0.012335929 -0.018020069 -2166.3303 0 1646500 -2166.3303 -2166.3303 0.0047979173 0.0038539792 0.021297235 -0.010757463 -2166.3303 0 1646600 -2166.3303 -2166.3303 0.050859227 0.023404264 0.046906554 0.082266864 -2166.3303 0 1646700 -2166.3303 -2166.3303 -0.0012639579 -0.00076717714 -0.0013376046 -0.001687092 -2166.3303 0 1646800 -2166.3303 -2166.3303 -0.00021600398 -0.0002793611 -0.0002014003 -0.00016725054 -2166.3303 0 1646900 -2166.3303 -2166.3303 -0.00015126686 -0.00021635519 -0.0001795341 -5.7911295e-05 -2166.3303 0 1646982 -2166.3303 -2166.3303 -7.0371132e-07 7.2294625e-06 -8.8105407e-06 -5.3005574e-07 -2166.3303 0 Loop time of 1.58598 on 1 procs for 1114 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.2895047 -2166.33029553 -2166.33029553 Force two-norm initial, final = 10.8991 4.43817e-08 Force max component initial, final = 10.6662 3.30432e-08 Final line search alpha, max atom move = 1 3.30432e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 70.87 Neigh | 0.26978 | 0.26978 | 0.26978 | 0.0 | 17.01 Comm | 0.063517 | 0.063517 | 0.063517 | 0.0 | 4.00 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.1275 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 329 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646982 -2165.141 -2165.141 1581.2327 -635.57063 668.55475 4710.7141 -2165.141 0 1647000 -2165.2219 -2165.2219 -131.94275 -96.073527 69.430707 -369.18543 -2165.2219 0 1647100 -2165.2353 -2165.2353 -35.41463 -5.3034001 -62.450138 -38.490352 -2165.2353 0 1647200 -2165.2358 -2165.2358 -3.6002838 -12.968819 5.8513637 -3.6833965 -2165.2358 0 1647300 -2165.2358 -2165.2358 0.5100555 0.27406501 0.32912759 0.9269739 -2165.2358 0 1647400 -2165.2358 -2165.2358 -1.3945772 -1.4500378 0.48779117 -3.221485 -2165.2358 0 1647500 -2165.2358 -2165.2358 -1.2729135 -0.97665201 0.82779462 -3.669883 -2165.2358 0 1647600 -2165.2358 -2165.2358 -0.098266332 0.046750885 -0.21972885 -0.12182104 -2165.2358 0 1647700 -2165.2358 -2165.2358 0.077228801 0.067710431 0.090609565 0.073366405 -2165.2358 0 1647800 -2165.2358 -2165.2358 -0.0008685317 0.036677432 -0.10226349 0.06298046 -2165.2358 0 1647819 -2165.2358 -2165.2358 0.058198738 0.067489293 0.034309976 0.072796945 -2165.2358 0 Loop time of 1.28244 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.14100403 -2165.23583769 -2165.23583769 Force two-norm initial, final = 18.3305 0.00045629 Force max component initial, final = 17.6678 0.000273014 Final line search alpha, max atom move = 1 0.000273014 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84413 | 0.84413 | 0.84413 | 0.0 | 65.82 Neigh | 0.28686 | 0.28686 | 0.28686 | 0.0 | 22.37 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 4.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.09665 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 349 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647819 -2164.1304 -2164.1304 1524.698 -550.61184 595.00022 4529.7057 -2164.1304 0 1647900 -2164.214 -2164.214 -177.65219 -71.709998 -72.257434 -388.98913 -2164.214 0 1648000 -2164.2152 -2164.2152 8.8326008 6.3008497 6.0360406 14.160912 -2164.2152 0 1648100 -2164.2152 -2164.2152 -2.5189224 0.58015694 1.6164304 -9.7533546 -2164.2152 0 1648200 -2164.2152 -2164.2152 -0.037163592 -0.20293238 -0.010753506 0.10219511 -2164.2152 0 1648300 -2164.2152 -2164.2152 -0.11609335 -0.19455236 0.013537462 -0.16726514 -2164.2152 0 1648400 -2164.2152 -2164.2152 -0.025415423 -0.036769369 0.0079814339 -0.047458334 -2164.2152 0 1648500 -2164.2152 -2164.2152 -0.0011241641 -0.048716102 0.13780439 -0.092460782 -2164.2152 0 1648544 -2164.2152 -2164.2152 -0.051889547 -0.056739037 -0.035298959 -0.063630644 -2164.2152 0 Loop time of 1.14531 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.13037753 -2164.21524333 -2164.21524333 Force two-norm initial, final = 17.5654 0.00034752 Force max component initial, final = 16.9953 0.000238731 Final line search alpha, max atom move = 1 0.000238731 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73312 | 0.73312 | 0.73312 | 0.0 | 64.01 Neigh | 0.27896 | 0.27896 | 0.27896 | 0.0 | 24.36 Comm | 0.048791 | 0.048791 | 0.048791 | 0.0 | 4.26 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.08363 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 341 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648544 -2163.2582 -2163.2582 1301.349 -518.87887 494.27832 3928.6475 -2163.2582 0 1648600 -2163.3199 -2163.3199 -383.98502 50.894706 -519.62169 -683.22808 -2163.3199 0 1648700 -2163.3232 -2163.3232 -5.5006058 1.138538 -6.974638 -10.665717 -2163.3232 0 1648800 -2163.3233 -2163.3233 1.2982877 0.40263607 2.7219532 0.77027386 -2163.3233 0 1648900 -2163.3233 -2163.3233 0.059526333 0.3409316 0.41407347 -0.57642607 -2163.3233 0 1649000 -2163.3233 -2163.3233 -1.5698187 -1.4575778 -0.64128551 -2.6105928 -2163.3233 0 1649100 -2163.3233 -2163.3233 -0.36073363 -0.085937204 0.016203351 -1.012467 -2163.3233 0 1649200 -2163.3233 -2163.3233 0.059367901 -0.083284256 0.25476597 0.0066219921 -2163.3233 0 1649300 -2163.3233 -2163.3233 -0.065568639 -0.021099801 -0.10808683 -0.067519287 -2163.3233 0 1649400 -2163.3233 -2163.3233 -0.00093108059 0.010445527 0.0053492402 -0.018588009 -2163.3233 0 1649500 -2163.3233 -2163.3233 -1.5580937e-05 -2.0778506e-05 -2.8794301e-06 -2.3084875e-05 -2163.3233 0 1649600 -2163.3233 -2163.3233 1.8795664e-06 2.3415846e-06 2.1367081e-06 1.1604065e-06 -2163.3233 0 1649642 -2163.3233 -2163.3233 -1.5161115e-07 -9.2653072e-08 -1.9573732e-07 -1.6644304e-07 -2163.3233 0 Loop time of 1.62803 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.25824847 -2163.32334467 -2163.32334467 Force two-norm initial, final = 15.2508 1.15854e-09 Force max component initial, final = 14.7457 7.34886e-10 Final line search alpha, max atom move = 1 7.34886e-10 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 69.47 Neigh | 0.30623 | 0.30623 | 0.30623 | 0.0 | 18.81 Comm | 0.064899 | 0.064899 | 0.064899 | 0.0 | 3.99 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.1246 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 374 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649642 -2162.5445 -2162.5445 1088.4407 -394.18394 403.45224 3256.0537 -2162.5445 0 1649700 -2162.587 -2162.587 -77.491623 -168.31989 -13.369278 -50.785697 -2162.587 0 1649800 -2162.5892 -2162.5892 -96.665425 -89.98523 -113.67023 -86.340819 -2162.5892 0 1649900 -2162.5893 -2162.5893 -17.839576 -7.3108698 -40.624652 -5.5832073 -2162.5893 0 1650000 -2162.5893 -2162.5893 2.7869663 4.2162196 1.5560176 2.5886616 -2162.5893 0 1650100 -2162.5893 -2162.5893 -0.48760457 -1.2128195 0.50014067 -0.75013483 -2162.5893 0 1650200 -2162.5893 -2162.5893 0.047119388 0.027425764 0.085711352 0.028221049 -2162.5893 0 1650300 -2162.5893 -2162.5893 0.074227061 0.097717065 -0.020940378 0.1459045 -2162.5893 0 1650400 -2162.5893 -2162.5893 -0.011695269 -0.013100189 -0.046872686 0.024887067 -2162.5893 0 1650500 -2162.5893 -2162.5893 0.00044490205 0.00084200572 0.00083347672 -0.00034077629 -2162.5893 0 1650600 -2162.5893 -2162.5893 -0.00032234497 -0.00015192586 -0.00014143216 -0.00067367689 -2162.5893 0 1650700 -2162.5893 -2162.5893 -1.1089934e-07 4.6941679e-05 -9.9578548e-05 5.2304171e-05 -2162.5893 0 1650790 -2162.5893 -2162.5893 7.1791518e-08 2.532409e-07 6.4869995e-07 -6.865663e-07 -2162.5893 0 Loop time of 1.64223 on 1 procs for 1148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.5444657 -2162.58930159 -2162.58930159 Force two-norm initial, final = 12.6203 4.11099e-09 Force max component initial, final = 12.2252 2.57775e-09 Final line search alpha, max atom move = 1 2.57775e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 70.33 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 17.67 Comm | 0.065878 | 0.065878 | 0.065878 | 0.0 | 4.01 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.06 Other | | 0.13 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 354 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650790 -2161.9976 -2161.9976 823.16992 -327.90058 298.86764 2498.5427 -2161.9976 0 1650800 -2162.0165 -2162.0165 -39.179083 -444.76661 -688.52899 1015.7584 -2162.0165 0 1650900 -2162.0239 -2162.0239 -10.981973 0.67721743 10.009329 -43.632466 -2162.0239 0 1651000 -2162.0243 -2162.0243 -3.0386148 -2.4060321 -6.893991 0.18417864 -2162.0243 0 1651100 -2162.0243 -2162.0243 -3.5141206 -2.583522 -8.1891126 0.2302727 -2162.0243 0 1651200 -2162.0243 -2162.0243 0.046511645 0.020440251 0.0946508 0.024443885 -2162.0243 0 1651300 -2162.0243 -2162.0243 0.0028325698 0.00080488696 0.053066977 -0.045374155 -2162.0243 0 1651365 -2162.0243 -2162.0243 0.037259214 0.0071851157 0.064555912 0.040036613 -2162.0243 0 Loop time of 0.940074 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.9975898 -2162.02427923 -2162.02427923 Force two-norm initial, final = 9.6919 0.000288553 Force max component initial, final = 9.38369 0.000242498 Final line search alpha, max atom move = 1 0.000242498 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57967 | 0.57967 | 0.57967 | 0.0 | 61.66 Neigh | 0.25216 | 0.25216 | 0.25216 | 0.0 | 26.82 Comm | 0.040879 | 0.040879 | 0.040879 | 0.0 | 4.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.0667 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 306 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651365 -2161.6204 -2161.6204 566.20315 -246.65715 208.92268 1736.3439 -2161.6204 0 1651400 -2161.632 -2161.632 24.623608 25.95207 27.218016 20.700737 -2161.632 0 1651500 -2161.6333 -2161.6333 -3.8750036 1.0075453 -4.2634661 -8.3690899 -2161.6333 0 1651600 -2161.6333 -2161.6333 -10.868635 -19.350326 -2.4515125 -10.804065 -2161.6333 0 1651700 -2161.6333 -2161.6333 0.089267728 0.056318648 0.0070250185 0.20445952 -2161.6333 0 1651800 -2161.6333 -2161.6333 -0.009915975 -0.0051431179 -0.014722114 -0.0098826927 -2161.6333 0 1651900 -2161.6333 -2161.6333 -0.036686673 -0.034952563 -0.06405899 -0.011048466 -2161.6333 0 1652000 -2161.6333 -2161.6333 -0.014531804 0.0053181372 -0.013060314 -0.035853236 -2161.6333 0 1652100 -2161.6333 -2161.6333 -0.00017155911 -0.0016092548 0.0013100066 -0.00021542911 -2161.6333 0 1652166 -2161.6333 -2161.6333 -9.9997712e-06 3.8917e-05 2.3096681e-05 -9.2012995e-05 -2161.6333 0 Loop time of 1.14983 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.62036557 -2161.63326873 -2161.63326873 Force two-norm initial, final = 6.74376 5.37573e-07 Force max component initial, final = 6.52256 3.45644e-07 Final line search alpha, max atom move = 1 3.45644e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80952 | 0.80952 | 0.80952 | 0.0 | 70.40 Neigh | 0.20126 | 0.20126 | 0.20126 | 0.0 | 17.50 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 4.04 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.07 Other | | 0.09169 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 244 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652166 -2161.4135 -2161.4135 347.8725 -91.179582 128.30169 1006.4954 -2161.4135 0 1652200 -2161.4173 -2161.4173 -24.81475 -30.776517 -17.984122 -25.68361 -2161.4173 0 1652300 -2161.4176 -2161.4176 9.2032951 11.373671 12.400533 3.835681 -2161.4176 0 1652400 -2161.4177 -2161.4177 2.6792377 0.39801093 3.3903047 4.2493973 -2161.4177 0 1652500 -2161.4177 -2161.4177 0.085260951 0.31554214 -0.52673088 0.4669716 -2161.4177 0 1652600 -2161.4177 -2161.4177 0.35670005 0.22054712 0.2378948 0.61165824 -2161.4177 0 1652700 -2161.4177 -2161.4177 -0.0064639281 -0.0023734086 0.020858919 -0.037877295 -2161.4177 0 1652800 -2161.4177 -2161.4177 -0.012212364 -0.024090745 -0.060887452 0.048341105 -2161.4177 0 1652900 -2161.4177 -2161.4177 0.001243379 0.0014607081 -0.0020425526 0.0043119815 -2161.4177 0 1653000 -2161.4177 -2161.4177 9.3217892e-05 -0.0049178068 -0.0011282283 0.0063256887 -2161.4177 0 1653079 -2161.4177 -2161.4177 6.2979972e-05 0.00021706913 -4.4462885e-05 1.6333677e-05 -2161.4177 0 Loop time of 1.28061 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.41354599 -2161.41765692 -2161.41765692 Force two-norm initial, final = 3.88505 9.06387e-07 Force max component initial, final = 3.78148 8.15628e-07 Final line search alpha, max atom move = 1 8.15628e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92052 | 0.92052 | 0.92052 | 0.0 | 71.88 Neigh | 0.20377 | 0.20377 | 0.20377 | 0.0 | 15.91 Comm | 0.051259 | 0.051259 | 0.051259 | 0.0 | 4.00 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1041 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653079 -2161.3764 -2161.3764 41.116104 -43.616142 5.3831224 161.58133 -2161.3764 0 1653100 -2161.3765 -2161.3765 15.383182 25.416068 7.286995 13.446485 -2161.3765 0 1653200 -2161.3765 -2161.3765 -1.395472 -2.9009301 -2.0478737 0.76238785 -2161.3765 0 1653300 -2161.3765 -2161.3765 0.18052145 0.65851621 0.16119964 -0.2781515 -2161.3765 0 1653400 -2161.3765 -2161.3765 0.016357706 0.057765242 -0.0042830313 -0.0044090915 -2161.3765 0 1653500 -2161.3765 -2161.3765 -0.030088546 -0.030841845 -0.027514791 -0.031909002 -2161.3765 0 1653600 -2161.3765 -2161.3765 -0.0039253251 -0.01356907 -0.003107828 0.0049009224 -2161.3765 0 1653700 -2161.3765 -2161.3765 -0.0012998968 0.0027700753 -0.0058722582 -0.00079750752 -2161.3765 0 1653800 -2161.3765 -2161.3765 -3.9690412e-05 5.3756183e-05 -0.00012405082 -4.8776602e-05 -2161.3765 0 1653859 -2161.3765 -2161.3765 2.6353295e-05 -3.2874503e-05 -7.0079289e-05 0.00018201368 -2161.3765 0 Loop time of 0.997971 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.37638551 -2161.37652351 -2161.37652351 Force two-norm initial, final = 0.64173 7.44993e-07 Force max component initial, final = 0.607131 6.83902e-07 Final line search alpha, max atom move = 1 6.83902e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78791 | 0.78791 | 0.78791 | 0.0 | 78.95 Neigh | 0.083286 | 0.083286 | 0.083286 | 0.0 | 8.35 Comm | 0.037345 | 0.037345 | 0.037345 | 0.0 | 3.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.08857 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653859 -2161.5085 -2161.5085 -193.91238 69.704089 -69.455318 -581.9859 -2161.5085 0 1653900 -2161.5098 -2161.5098 31.930927 -16.321584 0.54747552 111.56689 -2161.5098 0 1654000 -2161.51 -2161.51 9.4924377 7.2177724 11.394729 9.8648116 -2161.51 0 1654100 -2161.51 -2161.51 -0.22611655 -0.26255532 -2.3492164 1.933422 -2161.51 0 1654200 -2161.51 -2161.51 0.0021200572 -0.16506948 0.084198917 0.087230738 -2161.51 0 1654300 -2161.51 -2161.51 0.1386319 0.10388086 0.040792466 0.27122237 -2161.51 0 1654348 -2161.51 -2161.51 0.020334959 0.14754564 -0.096577885 0.010037123 -2161.51 0 Loop time of 0.751882 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.50849814 -2161.50996203 -2161.50996203 Force two-norm initial, final = 2.25209 0.00078189 Force max component initial, final = 2.1868 0.000554366 Final line search alpha, max atom move = 1 0.000554366 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49647 | 0.49647 | 0.49647 | 0.0 | 66.03 Neigh | 0.16698 | 0.16698 | 0.16698 | 0.0 | 22.21 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 4.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.06 Other | | 0.05644 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 201 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654348 -2161.8104 -2161.8104 -426.58275 199.28336 -154.21575 -1324.8159 -2161.8104 0 1654400 -2161.8177 -2161.8177 6.8022277 30.454994 37.102822 -47.151133 -2161.8177 0 1654500 -2161.8181 -2161.8181 0.046524937 -1.7427358 -0.37567527 2.2579859 -2161.8181 0 1654600 -2161.8181 -2161.8181 -0.85834263 -1.7599697 -2.3290998 1.5140416 -2161.8181 0 1654700 -2161.8181 -2161.8181 1.2187922 1.1064384 -0.80465664 3.3545949 -2161.8181 0 1654800 -2161.8181 -2161.8181 -0.040539968 -0.12247579 -0.13390531 0.13476119 -2161.8181 0 1654900 -2161.8181 -2161.8181 0.034462532 -0.14110597 0.075734795 0.16875877 -2161.8181 0 1655000 -2161.8181 -2161.8181 0.01400102 -0.076519882 0.041895849 0.076627093 -2161.8181 0 1655100 -2161.8181 -2161.8181 -0.20301458 -0.25917435 -0.26910507 -0.080764329 -2161.8181 0 1655200 -2161.8181 -2161.8181 0.0010951087 -0.006703697 0.0073751625 0.0026138605 -2161.8181 0 1655300 -2161.8181 -2161.8181 0.00014858996 0.00010900123 0.00018186901 0.00015489963 -2161.8181 0 1655316 -2161.8181 -2161.8181 1.1490913e-06 1.4815351e-05 -1.3836897e-06 -9.9843877e-06 -2161.8181 0 Loop time of 1.40504 on 1 procs for 968 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 = -2161.81041548 -2161.81814173 -2161.81814173 Force two-norm initial, final = 5.14527 7.22519e-08 Force max component initial, final = 4.97769 5.56574e-08 Final line search alpha, max atom move = 1 5.56574e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9792 | 0.9792 | 0.9792 | 0.0 | 69.69 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 18.26 Comm | 0.057066 | 0.057066 | 0.057066 | 0.0 | 4.06 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1112 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 309 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655316 -2162.2819 -2162.2819 -650.58674 255.27413 -230.62941 -1976.4049 -2162.2819 0 1655400 -2162.2999 -2162.2999 -6.2214838 54.78071 -145.28392 71.838763 -2162.2999 0 1655500 -2162.3003 -2162.3003 -0.23424532 -2.139105 -3.1153504 4.5517195 -2162.3003 0 1655600 -2162.3003 -2162.3003 1.0942415 2.7931489 -0.21706714 0.70664277 -2162.3003 0 1655700 -2162.3004 -2162.3004 0.5602394 -2.6245029 2.9873214 1.3178998 -2162.3004 0 1655800 -2162.3004 -2162.3004 -0.050055225 -0.015238461 -0.80449834 0.66957112 -2162.3004 0 1655862 -2162.3004 -2162.3004 -0.15859942 0.029012597 -0.227585 -0.27722584 -2162.3004 0 Loop time of 0.919418 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.28194123 -2162.30035299 -2162.30035299 Force two-norm initial, final = 7.66208 0.00141827 Force max component initial, final = 7.42498 0.00104149 Final line search alpha, max atom move = 1 0.00104149 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55328 | 0.55328 | 0.55328 | 0.0 | 60.18 Neigh | 0.26333 | 0.26333 | 0.26333 | 0.0 | 28.64 Comm | 0.039588 | 0.039588 | 0.039588 | 0.0 | 4.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.05 Other | | 0.06263 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 318 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655862 -2162.9211 -2162.9211 -871.86886 322.62231 -313.04733 -2625.1816 -2162.9211 0 1655900 -2162.9517 -2162.9517 -24.081647 -25.133257 -32.810321 -14.301364 -2162.9517 0 1656000 -2162.9543 -2162.9543 -8.0550286 -17.104237 -0.17674742 -6.8841014 -2162.9543 0 1656100 -2162.9544 -2162.9544 2.006586 -1.860792 1.4532453 6.4273046 -2162.9544 0 1656200 -2162.9544 -2162.9544 2.2062882 -6.055736 -0.32722047 13.001821 -2162.9544 0 1656300 -2162.9544 -2162.9544 -0.25983147 -0.21909418 -0.35812643 -0.2022738 -2162.9544 0 1656400 -2162.9544 -2162.9544 0.01823614 0.030904637 0.00016344281 0.023640341 -2162.9544 0 1656488 -2162.9544 -2162.9544 -0.032736361 0.0016619098 -0.10578116 0.005910168 -2162.9544 0 Loop time of 1.08607 on 1 procs for 626 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 = -2162.9211161 -2162.95439762 -2162.95439762 Force two-norm initial, final = 10.1727 0.000415617 Force max component initial, final = 9.86045 0.000397234 Final line search alpha, max atom move = 1 0.000397234 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67213 | 0.67213 | 0.67213 | 0.0 | 61.89 Neigh | 0.29635 | 0.29635 | 0.29635 | 0.0 | 27.29 Comm | 0.04524 | 0.04524 | 0.04524 | 0.0 | 4.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.07166 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 358 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656488 -2163.7229 -2163.7229 -1055.7866 402.36018 -378.26117 -3191.4589 -2163.7229 0 1656500 -2163.764 -2163.764 -283.39705 -440.18689 -405.09386 -4.9103913 -2163.764 0 1656600 -2163.7723 -2163.7723 -133.21442 -248.81118 -33.874699 -116.95739 -2163.7723 0 1656700 -2163.7734 -2163.7734 -5.1089477 2.0741872 -16.066304 -1.3347262 -2163.7734 0 1656800 -2163.7734 -2163.7734 -1.1822072 -3.0045341 -1.2978799 0.75579236 -2163.7734 0 1656900 -2163.7734 -2163.7734 -1.4476968 -3.6641103 -0.98735086 0.30837089 -2163.7734 0 1657000 -2163.7734 -2163.7734 -0.02539208 -0.032871591 -0.046963266 0.0036586163 -2163.7734 0 1657100 -2163.7734 -2163.7734 0.1186162 0.077026484 0.18801939 0.090802719 -2163.7734 0 1657200 -2163.7734 -2163.7734 -0.01209155 0.052677689 -0.12316239 0.03421005 -2163.7734 0 1657300 -2163.7734 -2163.7734 -0.029685537 -0.039276225 -0.023946313 -0.025834072 -2163.7734 0 1657400 -2163.7734 -2163.7734 0.016381308 0.027273067 -0.024613465 0.046484323 -2163.7734 0 1657500 -2163.7734 -2163.7734 -0.0041780881 -0.0033280938 -0.0049632135 -0.0042429571 -2163.7734 0 1657600 -2163.7734 -2163.7734 0.0014541775 -0.0026475616 0.0069278248 8.2269171e-05 -2163.7734 0 1657700 -2163.7734 -2163.7734 -0.0002362843 -0.00044381106 4.9517338e-05 -0.00031455919 -2163.7734 0 1657800 -2163.7734 -2163.7734 3.5332922e-06 2.9976496e-06 4.8201929e-06 2.7820341e-06 -2163.7734 0 1657837 -2163.7734 -2163.7734 6.0390515e-07 -8.7264364e-08 9.6671384e-07 9.3226599e-07 -2163.7734 0 Loop time of 1.88424 on 1 procs for 1349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.72289478 -2163.77344217 -2163.77344217 Force two-norm initial, final = 12.3723 5.09587e-09 Force max component initial, final = 11.9844 3.62917e-09 Final line search alpha, max atom move = 1 3.62917e-09 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 73.50 Neigh | 0.27047 | 0.27047 | 0.27047 | 0.0 | 14.35 Comm | 0.073311 | 0.073311 | 0.073311 | 0.0 | 3.89 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.06 Other | | 0.1542 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 323 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657837 -2164.6695 -2164.6695 -1216.3369 482.64148 -448.33781 -3683.3144 -2164.6695 0 1657900 -2164.7356 -2164.7356 -264.67421 -14.735417 -463.81976 -315.46747 -2164.7356 0 1658000 -2164.7378 -2164.7378 1.7354382 -5.9122866 8.84533 2.2732711 -2164.7378 0 1658100 -2164.7379 -2164.7379 0.66003227 0.58529849 0.92677314 0.46802519 -2164.7379 0 1658200 -2164.7379 -2164.7379 1.1765603 -6.9392331 2.5599229 7.9089912 -2164.7379 0 1658300 -2164.7379 -2164.7379 -1.043913 2.6451667 -0.18525817 -5.5916476 -2164.7379 0 1658400 -2164.7379 -2164.7379 -0.099463638 -0.22314917 -0.023649914 -0.051591833 -2164.7379 0 1658409 -2164.7379 -2164.7379 -0.0003561806 -0.079354487 0.11418484 -0.035898894 -2164.7379 0 Loop time of 1.01305 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.66953548 -2164.73793248 -2164.73793248 Force two-norm initial, final = 14.2904 0.000704464 Force max component initial, final = 13.8272 0.000428521 Final line search alpha, max atom move = 1 0.000428521 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57823 | 0.57823 | 0.57823 | 0.0 | 57.08 Neigh | 0.32224 | 0.32224 | 0.32224 | 0.0 | 31.81 Comm | 0.045331 | 0.045331 | 0.045331 | 0.0 | 4.47 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.0666 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 386 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658409 -2165.7244 -2165.7244 -1358.8217 505.68311 -537.0279 -4045.1205 -2165.7244 0 1658500 -2165.8057 -2165.8057 55.985902 243.74007 76.100881 -151.88325 -2165.8057 0 1658600 -2165.8072 -2165.8072 -0.46420274 23.569254 -40.745024 15.783162 -2165.8072 0 1658700 -2165.8073 -2165.8073 1.0986197 3.873455 -5.3549556 4.7773595 -2165.8073 0 1658800 -2165.8073 -2165.8073 3.8081757 6.8671691 7.0126705 -2.4553126 -2165.8073 0 1658900 -2165.8073 -2165.8073 -4.7900507 -5.447058 -5.9042775 -3.0188166 -2165.8073 0 1659000 -2165.8073 -2165.8073 -0.077684919 -0.13590385 -0.046541788 -0.05060912 -2165.8073 0 1659100 -2165.8073 -2165.8073 -0.049645401 -0.17848739 0.22893005 -0.19937887 -2165.8073 0 1659200 -2165.8073 -2165.8073 -0.0095495568 0.013148575 -0.026755999 -0.015041246 -2165.8073 0 1659300 -2165.8073 -2165.8073 -0.0027286947 -0.0026336717 -0.0011708933 -0.0043815193 -2165.8073 0 1659400 -2165.8073 -2165.8073 -0.0010079524 -0.0012647459 -0.00057801341 -0.0011810979 -2165.8073 0 1659500 -2165.8073 -2165.8073 3.0849658e-06 7.8858964e-05 8.1338468e-05 -0.00015094253 -2165.8073 0 1659600 -2165.8073 -2165.8073 -6.0109426e-08 -6.5369961e-07 -8.7571528e-07 1.3490866e-06 -2165.8073 0 1659629 -2165.8073 -2165.8073 -3.0547914e-07 6.2212993e-08 -5.0110122e-07 -4.7754921e-07 -2165.8073 0 Loop time of 1.80243 on 1 procs for 1220 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.72444818 -2165.80730664 -2165.80730664 Force two-norm initial, final = 15.6968 5.96014e-09 Force max component initial, final = 15.1801 1.87988e-09 Final line search alpha, max atom move = 1 1.87988e-09 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 68.49 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 19.57 Comm | 0.073783 | 0.073783 | 0.073783 | 0.0 | 4.09 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.06 Other | | 0.14 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 423 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659629 -2166.8198 -2166.8198 -1358.7148 543.1018 -585.17683 -4034.0693 -2166.8198 0 1659700 -2166.9023 -2166.9023 -262.84311 -453.14817 -203.00481 -132.37635 -2166.9023 0 1659800 -2166.9048 -2166.9048 4.2372114 5.8845249 9.3352801 -2.5081709 -2166.9048 0 1659900 -2166.9048 -2166.9048 1.1347237 6.3782926 -3.6698773 0.69575584 -2166.9048 0 1660000 -2166.9049 -2166.9049 -1.040525 -0.85878829 -0.79330854 -1.4694781 -2166.9049 0 1660100 -2166.9049 -2166.9049 0.80867172 1.7280131 2.3967624 -1.6987603 -2166.9049 0 1660200 -2166.9049 -2166.9049 0.29585799 0.48029638 -0.21924501 0.62652262 -2166.9049 0 1660300 -2166.9049 -2166.9049 -0.40760887 -1.2432842 0.022362412 -0.0019048207 -2166.9049 0 1660400 -2166.9049 -2166.9049 -0.0008222908 -0.011883119 -0.024736165 0.034152412 -2166.9049 0 1660500 -2166.9049 -2166.9049 -0.0096858907 -0.026720786 -0.023933481 0.021596595 -2166.9049 0 1660600 -2166.9049 -2166.9049 0.0083441947 -0.049191965 0.030333453 0.043891095 -2166.9049 0 1660700 -2166.9049 -2166.9049 -0.00096925584 -6.1113041e-06 -0.0017694919 -0.0011321644 -2166.9049 0 1660703 -2166.9049 -2166.9049 -0.0001981825 0.00010597281 6.4329605e-07 -0.00070116359 -2166.9049 0 Loop time of 1.62986 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.8198243 -2166.90486028 -2166.90486028 Force two-norm initial, final = 15.7026 6.0336e-06 Force max component initial, final = 15.1329 2.63041e-06 Final line search alpha, max atom move = 1 2.63041e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 66.73 Neigh | 0.34973 | 0.34973 | 0.34973 | 0.0 | 21.46 Comm | 0.06758 | 0.06758 | 0.06758 | 0.0 | 4.15 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1238 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 420 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660703 -2167.8325 -2167.8325 -1230.1117 547.02579 -597.17314 -3640.1877 -2167.8325 0 1660800 -2167.901 -2167.901 71.899007 -9.6817069 206.01088 19.367846 -2167.901 0 1660900 -2167.9027 -2167.9027 -5.6790945 -0.54077078 -7.934822 -8.5616906 -2167.9027 0 1661000 -2167.9027 -2167.9027 1.3978785 1.0776118 3.2538033 -0.13777944 -2167.9027 0 1661100 -2167.9027 -2167.9027 0.8856072 0.43816917 1.3721247 0.84652771 -2167.9027 0 1661200 -2167.9027 -2167.9027 0.86133595 0.79176061 1.3342073 0.45803992 -2167.9027 0 1661300 -2167.9027 -2167.9027 0.02776183 -0.21549821 0.12902528 0.16975841 -2167.9027 0 1661400 -2167.9027 -2167.9027 -1.3489322 -2.1736448 1.0536387 -2.9267907 -2167.9027 0 1661500 -2167.9027 -2167.9027 -0.06034063 -0.27355268 -0.023788682 0.11631947 -2167.9027 0 1661600 -2167.9027 -2167.9027 0.00013612936 0.00013540726 0.00013612984 0.000136851 -2167.9027 0 1661692 -2167.9027 -2167.9027 2.1973148e-08 -7.0602348e-07 5.658559e-07 2.0608702e-07 -2167.9027 0 Loop time of 1.46624 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.83246012 -2167.90268848 -2167.90268848 Force two-norm initial, final = 14.2376 5.93611e-09 Force max component initial, final = 13.6502 2.6462e-09 Final line search alpha, max atom move = 1 2.6462e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 68.35 Neigh | 0.28936 | 0.28936 | 0.28936 | 0.0 | 19.73 Comm | 0.060166 | 0.060166 | 0.060166 | 0.0 | 4.10 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1134 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 348 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661692 -2168.5892 -2168.5892 -912.389 504.41452 -572.70267 -2668.8789 -2168.5892 0 1661700 -2168.6139 -2168.6139 87.683872 61.07417 25.425483 176.55196 -2168.6139 0 1661800 -2168.626 -2168.626 -27.257051 -35.584984 1.7767338 -47.962904 -2168.626 0 1661900 -2168.6266 -2168.6266 3.5479422 2.9315426 3.6165272 4.0957569 -2168.6266 0 1662000 -2168.6266 -2168.6266 0.18477027 0.39753219 -0.49970159 0.65648021 -2168.6266 0 1662100 -2168.6266 -2168.6266 1.1561129 -1.8442614 2.3386251 2.9739751 -2168.6266 0 1662200 -2168.6266 -2168.6266 -0.55767898 -0.3630734 -0.12630869 -1.1836548 -2168.6266 0 1662300 -2168.6266 -2168.6266 -0.078412448 -0.0040995541 -0.19767598 -0.033461812 -2168.6266 0 1662400 -2168.6266 -2168.6266 0.093251338 0.3735806 -0.073199524 -0.020627065 -2168.6266 0 1662500 -2168.6266 -2168.6266 -0.10242281 -0.3418555 0.11431527 -0.07972819 -2168.6266 0 1662600 -2168.6266 -2168.6266 -0.010105466 -0.040753675 -0.031182072 0.041619349 -2168.6266 0 1662700 -2168.6266 -2168.6266 -0.05129062 0.039547262 -0.03654829 -0.15687083 -2168.6266 0 1662800 -2168.6266 -2168.6266 -0.020501116 -0.026198093 -0.022392964 -0.012912291 -2168.6266 0 1662900 -2168.6266 -2168.6266 -0.010692217 -0.034096376 0.026709559 -0.024689833 -2168.6266 0 1663000 -2168.6266 -2168.6266 -0.0052533141 -0.003931157 -0.0089630224 -0.0028657629 -2168.6266 0 1663100 -2168.6266 -2168.6266 0.00056407788 0.00094339762 0.00032697382 0.00042186219 -2168.6266 0 1663200 -2168.6266 -2168.6266 6.371122e-06 -2.4618237e-05 2.296893e-05 2.0762672e-05 -2168.6266 0 1663300 -2168.6266 -2168.6266 1.8291939e-07 4.3931786e-07 1.6236399e-07 -5.2923675e-08 -2168.6266 0 1663320 -2168.6266 -2168.6266 -1.1643879e-09 -8.5967324e-09 3.2998105e-08 -2.7894536e-08 -2168.6266 0 Loop time of 2.17054 on 1 procs for 1628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.58920534 -2168.62663824 -2168.62663824 Force two-norm initial, final = 10.5919 7.54445e-10 Force max component initial, final = 10.0047 2.52559e-10 Final line search alpha, max atom move = 1 2.52559e-10 Iterations, force evaluations = 1628 3256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 75.91 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 11.63 Comm | 0.083041 | 0.083041 | 0.083041 | 0.0 | 3.83 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.02 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.07 Other | | 0.1855 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 304 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663320 -2168.8873 -2168.8873 -328.57534 465.99663 -451.24081 -1000.4818 -2168.8873 0 1663400 -2168.8925 -2168.8925 -106.72484 -101.1315 -106.29715 -112.74588 -2168.8925 0 1663500 -2168.8927 -2168.8927 3.3597646 6.2269302 0.5621685 3.2901951 -2168.8927 0 1663600 -2168.8927 -2168.8927 0.5183459 1.1303773 0.2613295 0.1633309 -2168.8927 0 1663700 -2168.8927 -2168.8927 0.35017409 -2.4027324 -0.61613326 4.069388 -2168.8927 0 1663800 -2168.8927 -2168.8927 -0.69908595 -0.70748734 -0.97016558 -0.41960492 -2168.8927 0 1663900 -2168.8927 -2168.8927 0.025039945 0.014509418 -0.017018168 0.077628584 -2168.8927 0 1664000 -2168.8927 -2168.8927 0.057350063 0.072997181 0.044854997 0.05419801 -2168.8927 0 1664100 -2168.8927 -2168.8927 -0.39569739 -0.20290413 -0.51401677 -0.47017126 -2168.8927 0 1664173 -2168.8927 -2168.8927 -7.8761645e-05 0.00085991312 -0.00070306134 -0.00039313671 -2168.8927 0 Loop time of 1.26613 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.88730174 -2168.89272328 -2168.89272328 Force two-norm initial, final = 4.53317 1.08032e-05 Force max component initial, final = 3.74958 3.22216e-06 Final line search alpha, max atom move = 1 3.22216e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86332 | 0.86332 | 0.86332 | 0.0 | 68.19 Neigh | 0.25349 | 0.25349 | 0.25349 | 0.0 | 20.02 Comm | 0.051262 | 0.051262 | 0.051262 | 0.0 | 4.05 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.09712 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 306 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664173 -2168.5913 -2168.5913 401.80577 340.91758 -253.40445 1117.9042 -2168.5913 0 1664200 -2168.5965 -2168.5965 19.913238 80.49135 -103.23068 82.479041 -2168.5965 0 1664300 -2168.5973 -2168.5973 -3.7335221 -13.375773 -5.2901877 7.4653944 -2168.5973 0 1664400 -2168.5973 -2168.5973 2.8768417 1.5671119 4.8493877 2.2140254 -2168.5973 0 1664500 -2168.5973 -2168.5973 -0.41679775 0.5000021 -0.64014286 -1.1102525 -2168.5973 0 1664600 -2168.5973 -2168.5973 0.56455841 0.43486282 0.17182193 1.0869905 -2168.5973 0 1664700 -2168.5973 -2168.5973 0.5100296 0.53416735 0.01406947 0.98185198 -2168.5973 0 1664796 -2168.5973 -2168.5973 0.032906516 -0.012941194 0.10217503 0.0094857084 -2168.5973 0 Loop time of 1.01887 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.59127429 -2168.59733873 -2168.59733873 Force two-norm initial, final = 4.55886 0.000542327 Force max component initial, final = 4.18932 0.00038295 Final line search alpha, max atom move = 1 0.00038295 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64587 | 0.64587 | 0.64587 | 0.0 | 63.39 Neigh | 0.25809 | 0.25809 | 0.25809 | 0.0 | 25.33 Comm | 0.042395 | 0.042395 | 0.042395 | 0.0 | 4.16 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.07183 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 309 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664796 -2167.7326 -2167.7326 1136.7127 181.57545 -47.657208 3276.2197 -2167.7326 0 1664800 -2167.7381 -2167.7381 -1354.9336 -2387.6997 -2519.8832 842.78208 -2167.7381 0 1664900 -2167.7811 -2167.7811 -2.7649878 6.5214241 2.3374204 -17.153808 -2167.7811 0 1665000 -2167.7817 -2167.7817 -27.278541 -62.168923 -11.896849 -7.7698514 -2167.7817 0 1665100 -2167.7818 -2167.7818 -2.3023403 -2.8783754 -1.2983258 -2.7303198 -2167.7818 0 1665200 -2167.7818 -2167.7818 -0.16962509 -0.35299624 0.53214824 -0.68802728 -2167.7818 0 1665300 -2167.7818 -2167.7818 0.087165642 0.082427219 0.10870464 0.070365068 -2167.7818 0 1665310 -2167.7818 -2167.7818 -0.031388148 -0.095544498 -0.059067782 0.060447837 -2167.7818 0 Loop time of 0.941693 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 = -2167.73258138 -2167.78177353 -2167.78177353 Force two-norm initial, final = 12.5396 0.000561647 Force max component initial, final = 12.2787 0.0003582 Final line search alpha, max atom move = 1 0.0003582 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51992 | 0.51992 | 0.51992 | 0.0 | 55.21 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 33.78 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 4.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.05 Other | | 0.05997 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 384 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665310 -2166.5037 -2166.5037 1694.1327 -12.304776 136.18196 4958.5209 -2166.5037 0 1665400 -2166.6076 -2166.6076 -30.122413 101.72824 -71.21556 -120.87992 -2166.6076 0 1665500 -2166.6097 -2166.6097 13.445364 0.63083861 17.455785 22.249469 -2166.6097 0 1665600 -2166.6099 -2166.6099 -1.7446884 4.9611839 -1.9868823 -8.2083668 -2166.6099 0 1665700 -2166.6099 -2166.6099 4.6025641 19.92335 9.6775084 -15.793166 -2166.6099 0 1665800 -2166.6099 -2166.6099 -0.11292965 -0.19037042 -0.32830123 0.17988271 -2166.6099 0 1665900 -2166.6099 -2166.6099 -0.011656862 0.074350044 -0.019542674 -0.089777957 -2166.6099 0 1666000 -2166.6099 -2166.6099 0.025461627 0.058743233 0.050162278 -0.032520628 -2166.6099 0 1666100 -2166.6099 -2166.6099 -9.2533442e-05 0.0089793014 -0.001390594 -0.0078663078 -2166.6099 0 1666200 -2166.6099 -2166.6099 0.0014198704 0.0016283911 0.0022313113 0.00039990873 -2166.6099 0 1666300 -2166.6099 -2166.6099 0.0014578758 0.00059799972 0.002591353 0.0011842746 -2166.6099 0 1666301 -2166.6099 -2166.6099 -2.7814253e-05 0.00033768398 -0.0010662954 0.00064516861 -2166.6099 0 Loop time of 1.47509 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.50367751 -2166.6099491 -2166.6099491 Force two-norm initial, final = 18.9512 6.98625e-06 Force max component initial, final = 18.5885 3.99873e-06 Final line search alpha, max atom move = 1 3.99873e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 68.01 Neigh | 0.29669 | 0.29669 | 0.29669 | 0.0 | 20.11 Comm | 0.060443 | 0.060443 | 0.060443 | 0.0 | 4.10 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.1136 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 358 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666301 -2165.1319 -2165.1319 1955.0717 -194.27657 235.03924 5824.4523 -2165.1319 0 1666400 -2165.2724 -2165.2724 53.93281 138.5066 -55.664573 78.956403 -2165.2724 0 1666500 -2165.2742 -2165.2742 -5.8059789 -2.7197808 -8.5939261 -6.10423 -2165.2742 0 1666600 -2165.2743 -2165.2743 -2.0384511 7.758865 -0.77445846 -13.09976 -2165.2743 0 1666700 -2165.2743 -2165.2743 -24.889016 -5.8158853 -23.851618 -44.999546 -2165.2743 0 1666800 -2165.2743 -2165.2743 0.032689445 -0.070746446 0.15265686 0.01615792 -2165.2743 0 1666900 -2165.2743 -2165.2743 0.28922827 -0.12369898 0.55813204 0.43325176 -2165.2743 0 1667000 -2165.2743 -2165.2743 -0.05151218 -0.092103521 0.18734072 -0.24977374 -2165.2743 0 1667100 -2165.2743 -2165.2743 0.016689355 0.012554883 0.0087295806 0.0287836 -2165.2743 0 1667181 -2165.2743 -2165.2743 -0.020007243 -0.026490319 -0.019876419 -0.013654993 -2165.2743 0 Loop time of 1.44519 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.13186579 -2165.27432588 -2165.27432588 Force two-norm initial, final = 22.2861 0.000141245 Force max component initial, final = 21.8432 9.94041e-05 Final line search alpha, max atom move = 1 9.94041e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8894 | 0.8894 | 0.8894 | 0.0 | 61.54 Neigh | 0.39072 | 0.39072 | 0.39072 | 0.0 | 27.04 Comm | 0.062232 | 0.062232 | 0.062232 | 0.0 | 4.31 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1019 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 468 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667181 -2163.777 -2163.777 2010.6664 -295.93065 281.24775 6046.6821 -2163.777 0 1667200 -2163.9046 -2163.9046 241.80179 68.026377 44.037515 613.34147 -2163.9046 0 1667300 -2163.924 -2163.924 -14.054261 -19.818032 -4.5377979 -17.806954 -2163.924 0 1667400 -2163.9266 -2163.9266 0.20137058 -8.9303708 8.3071179 1.2273646 -2163.9266 0 1667500 -2163.9267 -2163.9267 2.0028263 0.51504501 2.3676643 3.1257695 -2163.9267 0 1667600 -2163.9267 -2163.9267 -0.78083597 -0.80411609 -0.59580345 -0.94258837 -2163.9267 0 1667700 -2163.9267 -2163.9267 0.59345231 0.74354965 -0.1547328 1.1915401 -2163.9267 0 1667800 -2163.9267 -2163.9267 0.0095607951 0.01251318 0.044022952 -0.027853747 -2163.9267 0 1667892 -2163.9267 -2163.9267 -0.0092010208 -0.010588488 -0.0089858227 -0.0080287513 -2163.9267 0 Loop time of 1.2299 on 1 procs for 711 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 = -2163.7770314 -2163.92667569 -2163.92667569 Force two-norm initial, final = 23.1554 8.75613e-05 Force max component initial, final = 22.687 3.97515e-05 Final line search alpha, max atom move = 1 3.97515e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73196 | 0.73196 | 0.73196 | 0.0 | 59.51 Neigh | 0.36039 | 0.36039 | 0.36039 | 0.0 | 29.30 Comm | 0.053712 | 0.053712 | 0.053712 | 0.0 | 4.37 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.08305 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 436 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667892 -2162.5299 -2162.5299 1883.4557 -395.02166 280.5927 5764.796 -2162.5299 0 1667900 -2162.6225 -2162.6225 -234.89531 -180.67832 -173.39518 -350.61244 -2162.6225 0 1668000 -2162.6641 -2162.6641 -17.429764 -14.731514 -20.823329 -16.73445 -2162.6641 0 1668100 -2162.6649 -2162.6649 0.73355686 0.73464085 1.6256443 -0.15961453 -2162.6649 0 1668200 -2162.6649 -2162.6649 -2.2012828 -4.6315387 -2.5081139 0.5358043 -2162.6649 0 1668300 -2162.6649 -2162.6649 -0.82943986 -1.0649228 -3.3489396 1.9255428 -2162.6649 0 1668400 -2162.6649 -2162.6649 -0.84748263 -2.1129359 -0.54762532 0.11811337 -2162.6649 0 1668500 -2162.6649 -2162.6649 0.075760935 0.14108997 -0.034805123 0.12099796 -2162.6649 0 1668600 -2162.6649 -2162.6649 0.0029478134 -0.0032532155 0.0047291874 0.0073674683 -2162.6649 0 1668700 -2162.6649 -2162.6649 0.00022076652 0.00024603583 0.00026476764 0.0001514961 -2162.6649 0 1668800 -2162.6649 -2162.6649 -1.5804224e-05 -1.5945256e-05 -1.7893519e-05 -1.3573897e-05 -2162.6649 0 1668805 -2162.6649 -2162.6649 -1.2952516e-07 -1.3195937e-06 -1.0050841e-06 1.9361023e-06 -2162.6649 0 Loop time of 1.48678 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.52994448 -2162.66494987 -2162.66494987 Force two-norm initial, final = 22.1037 1.24399e-08 Force max component initial, final = 21.6398 7.26742e-09 Final line search alpha, max atom move = 1 7.26742e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92131 | 0.92131 | 0.92131 | 0.0 | 61.97 Neigh | 0.39387 | 0.39387 | 0.39387 | 0.0 | 26.49 Comm | 0.06429 | 0.06429 | 0.06429 | 0.0 | 4.32 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1062 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 479 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668805 -2161.4355 -2161.4355 1696.8863 -393.70952 262.39968 5221.9687 -2161.4355 0 1668900 -2161.5432 -2161.5432 -182.19244 -194.69166 -167.71678 -184.16888 -2161.5432 0 1669000 -2161.5448 -2161.5448 41.555654 68.450527 111.50105 -55.284617 -2161.5448 0 1669100 -2161.5451 -2161.5451 -7.4817672 -11.939783 3.2820401 -13.787559 -2161.5451 0 1669200 -2161.5451 -2161.5451 -0.67710279 -2.0050674 1.4006743 -1.4269153 -2161.5451 0 1669300 -2161.5451 -2161.5451 -1.564749 -0.82028448 -2.6571272 -1.2168353 -2161.5451 0 1669400 -2161.5451 -2161.5451 -1.0808675 -1.2570559 -0.90118538 -1.0843612 -2161.5451 0 1669500 -2161.5451 -2161.5451 -0.044134151 -0.030353991 -0.059662542 -0.042385922 -2161.5451 0 1669600 -2161.5451 -2161.5451 0.00011806472 0.00026383178 0.00026521991 -0.00017485752 -2161.5451 0 1669700 -2161.5451 -2161.5451 7.2260361e-05 4.6724245e-05 9.1614148e-05 7.844269e-05 -2161.5451 0 1669751 -2161.5451 -2161.5451 -6.3089619e-08 -1.9211396e-08 3.4009639e-08 -2.040671e-07 -2161.5451 0 Loop time of 1.44873 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.43554198 -2161.54512431 -2161.54512431 Force two-norm initial, final = 20.0316 3.09003e-09 Force max component initial, final = 19.6114 7.66369e-10 Final line search alpha, max atom move = 1 7.66369e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95586 | 0.95586 | 0.95586 | 0.0 | 65.98 Neigh | 0.32238 | 0.32238 | 0.32238 | 0.0 | 22.25 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 4.19 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1088 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 392 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669751 -2160.5084 -2160.5084 1463.6038 -380.00583 248.03941 4522.7779 -2160.5084 0 1669800 -2160.5843 -2160.5843 -39.552077 -4.8846006 -377.10892 263.33729 -2160.5843 0 1669900 -2160.5902 -2160.5902 76.573615 82.24792 -2.9123101 150.38523 -2160.5902 0 1670000 -2160.5904 -2160.5904 -22.501375 -43.289741 -9.4271939 -14.78719 -2160.5904 0 1670100 -2160.5904 -2160.5904 0.030276897 -0.069802279 -1.8516751 2.0123081 -2160.5904 0 1670200 -2160.5904 -2160.5904 2.4884024 2.2072096 0.66889416 4.5891035 -2160.5904 0 1670300 -2160.5904 -2160.5904 -2.4629011 -1.9407498 -3.2487636 -2.1991898 -2160.5904 0 1670400 -2160.5904 -2160.5904 0.16668078 0.255922 -0.09282843 0.33694876 -2160.5904 0 1670500 -2160.5904 -2160.5904 -0.053765644 -0.025294815 -0.083970508 -0.052031608 -2160.5904 0 1670600 -2160.5904 -2160.5904 -0.0046554165 0.019079979 -0.00075986896 -0.03228636 -2160.5904 0 1670700 -2160.5904 -2160.5904 -0.00022896578 -0.00068126948 0.0002195033 -0.00022513115 -2160.5904 0 1670800 -2160.5904 -2160.5904 -0.00023205992 -0.00068499007 0.00082236718 -0.00083355686 -2160.5904 0 1670900 -2160.5904 -2160.5904 -6.6357329e-06 -1.2857258e-05 -9.9222634e-06 2.8723228e-06 -2160.5904 0 1670954 -2160.5904 -2160.5904 4.1972757e-08 3.0964021e-08 4.8138547e-08 4.6815703e-08 -2160.5904 0 Loop time of 1.72965 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.50840218 -2160.59039956 -2160.59039956 Force two-norm initial, final = 17.3635 3.84059e-10 Force max component initial, final = 16.993 1.80929e-10 Final line search alpha, max atom move = 1 1.80929e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 70.07 Neigh | 0.31068 | 0.31068 | 0.31068 | 0.0 | 17.96 Comm | 0.069494 | 0.069494 | 0.069494 | 0.0 | 4.02 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.1361 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 380 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670954 -2159.7516 -2159.7516 1182.3333 -342.20753 188.35282 3700.8545 -2159.7516 0 1671000 -2159.8035 -2159.8035 -39.806379 -73.549276 -85.33929 39.46943 -2159.8035 0 1671100 -2159.8074 -2159.8074 23.413383 11.886322 23.80579 34.548037 -2159.8074 0 1671200 -2159.8075 -2159.8075 -0.77700762 -1.6716228 0.39158601 -1.0509861 -2159.8075 0 1671300 -2159.8075 -2159.8075 0.82477743 1.0108598 0.92326704 0.54020546 -2159.8075 0 1671400 -2159.8075 -2159.8075 -0.70763913 1.1289535 0.33671397 -3.5885849 -2159.8075 0 1671500 -2159.8075 -2159.8075 0.17906645 0.21021708 0.12032175 0.20666053 -2159.8075 0 1671600 -2159.8075 -2159.8075 -0.32983835 0.032632668 -0.35549682 -0.66665089 -2159.8075 0 1671700 -2159.8075 -2159.8075 0.015806265 0.029214953 0.00064847529 0.017555367 -2159.8075 0 1671800 -2159.8075 -2159.8075 0.0053480996 -0.031543451 0.091211762 -0.043624013 -2159.8075 0 1671818 -2159.8075 -2159.8075 -0.007890061 -0.0078510159 -0.02596526 0.010146092 -2159.8075 0 Loop time of 1.34962 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.75156288 -2159.80752231 -2159.80752231 Force two-norm initial, final = 14.2196 0.000123748 Force max component initial, final = 13.9103 9.76236e-05 Final line search alpha, max atom move = 1 9.76236e-05 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87001 | 0.87001 | 0.87001 | 0.0 | 64.46 Neigh | 0.32298 | 0.32298 | 0.32298 | 0.0 | 23.93 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 4.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.0987 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 394 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671818 -2159.1608 -2159.1608 924.67095 -271.6292 148.50059 2897.1414 -2159.1608 0 1671900 -2159.195 -2159.195 40.178311 79.541693 5.1550623 35.838179 -2159.195 0 1672000 -2159.1954 -2159.1954 -1.3352398 -0.59512381 -2.3420442 -1.0685513 -2159.1954 0 1672100 -2159.1955 -2159.1955 -0.09058357 -0.33552114 -2.4523347 2.5161051 -2159.1955 0 1672200 -2159.1955 -2159.1955 5.7173032 8.0113207 5.3154909 3.825098 -2159.1955 0 1672300 -2159.1955 -2159.1955 -0.052133704 0.29311152 -0.057858993 -0.39165364 -2159.1955 0 1672399 -2159.1955 -2159.1955 0.15178353 0.052694257 0.20468484 0.1979715 -2159.1955 0 Loop time of 0.969173 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.16077957 -2159.19546034 -2159.19546034 Force two-norm initial, final = 11.1337 0.0011479 Force max component initial, final = 10.893 0.000769777 Final line search alpha, max atom move = 1 0.000769777 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58519 | 0.58519 | 0.58519 | 0.0 | 60.38 Neigh | 0.27363 | 0.27363 | 0.27363 | 0.0 | 28.23 Comm | 0.042247 | 0.042247 | 0.042247 | 0.0 | 4.36 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.06746 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 334 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672399 -2158.7332 -2158.7332 649.1724 -239.37364 97.536464 2089.3544 -2158.7332 0 1672400 -2158.7341 -2158.7341 -400.44104 -527.69096 -428.6394 -244.99276 -2158.7341 0 1672500 -2158.7513 -2158.7513 13.538516 -71.641685 3.9686048 108.28863 -2158.7513 0 1672600 -2158.7515 -2158.7515 -9.9736675 15.177681 -46.819028 1.7203449 -2158.7515 0 1672700 -2158.7515 -2158.7515 1.4487268 3.4469466 -1.8333691 2.7326029 -2158.7515 0 1672800 -2158.7515 -2158.7515 -0.4115709 0.12581318 -1.4370422 0.076516361 -2158.7515 0 1672900 -2158.7515 -2158.7515 -0.38456188 -0.20213586 -0.20346667 -0.74808312 -2158.7515 0 1673000 -2158.7515 -2158.7515 -0.3365441 0.32007802 -0.60595597 -0.72375436 -2158.7515 0 1673100 -2158.7515 -2158.7515 -0.25397072 -0.26558613 -0.098972555 -0.39735348 -2158.7515 0 1673200 -2158.7515 -2158.7515 -0.030844225 -0.025828395 -0.043655967 -0.023048314 -2158.7515 0 1673300 -2158.7515 -2158.7515 -0.03366828 -0.030383202 0.011223464 -0.081845103 -2158.7515 0 1673400 -2158.7515 -2158.7515 -0.00023798911 0.0044498089 0.0018140806 -0.0069778568 -2158.7515 0 1673500 -2158.7515 -2158.7515 -0.012021557 -0.012502317 -0.010972559 -0.012589795 -2158.7515 0 1673600 -2158.7515 -2158.7515 -2.0975748e-07 -2.5240244e-07 -9.7617434e-07 5.9930435e-07 -2158.7515 0 1673700 -2158.7515 -2158.7515 -2.0817876e-06 -2.1594001e-06 -9.8549777e-07 -3.1004648e-06 -2158.7515 0 1673734 -2158.7515 -2158.7515 -9.7127826e-09 -6.3405422e-09 -1.4206217e-08 -8.5915887e-09 -2158.7515 0 Loop time of 1.92926 on 1 procs for 1335 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.73317765 -2158.75150876 -2158.75150876 Force two-norm initial, final = 8.04527 8.90248e-11 Force max component initial, final = 7.85782 5.34371e-11 Final line search alpha, max atom move = 1 5.34371e-11 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 69.72 Neigh | 0.35111 | 0.35111 | 0.35111 | 0.0 | 18.20 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 4.07 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.06 Other | | 0.1531 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 425 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673734 -2158.4645 -2158.4645 423.65132 -137.81766 75.203078 1333.5685 -2158.4645 0 1673800 -2158.4716 -2158.4716 -13.521939 -27.791183 -49.297224 36.522591 -2158.4716 0 1673900 -2158.4719 -2158.4719 -7.0415818 -20.513815 -5.2558257 4.6448948 -2158.4719 0 1674000 -2158.4719 -2158.4719 1.7305525 15.158016 -10.532589 0.56623008 -2158.4719 0 1674100 -2158.4719 -2158.4719 0.26022921 0.23002205 -0.50810267 1.0587683 -2158.4719 0 1674200 -2158.4719 -2158.4719 0.50312966 0.74149855 0.38493017 0.38296026 -2158.4719 0 1674300 -2158.4719 -2158.4719 -0.13753672 0.064205009 -0.26512012 -0.21169505 -2158.4719 0 1674400 -2158.4719 -2158.4719 -0.22098396 -0.35466974 -0.17097705 -0.13730509 -2158.4719 0 1674500 -2158.4719 -2158.4719 -0.074277202 0.042738914 -0.13438287 -0.13118765 -2158.4719 0 1674600 -2158.4719 -2158.4719 -0.041651776 -0.049627635 -0.0049311059 -0.070396588 -2158.4719 0 1674700 -2158.4719 -2158.4719 0.0023485601 -0.016588965 0.023582472 5.2173133e-05 -2158.4719 0 1674800 -2158.4719 -2158.4719 -0.015880193 -0.020018974 -0.014684321 -0.012937284 -2158.4719 0 1674873 -2158.4719 -2158.4719 -0.00016036178 -0.00016531652 -0.00015171705 -0.00016405177 -2158.4719 0 Loop time of 1.57575 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.46446582 -2158.47188164 -2158.47188164 Force two-norm initial, final = 5.12921 1.59538e-06 Force max component initial, final = 5.01635 6.21939e-07 Final line search alpha, max atom move = 1 6.21939e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 73.04 Neigh | 0.2312 | 0.2312 | 0.2312 | 0.0 | 14.67 Comm | 0.062226 | 0.062226 | 0.062226 | 0.0 | 3.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.06 Other | | 0.1302 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 280 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674873 -2158.3528 -2158.3528 187.28676 -25.245448 29.397225 557.70851 -2158.3528 0 1674900 -2158.354 -2158.354 15.76928 24.974796 26.642957 -4.3099133 -2158.354 0 1675000 -2158.3541 -2158.3541 1.9987982 2.2145167 2.9945559 0.78732185 -2158.3541 0 1675100 -2158.3541 -2158.3541 -0.60583619 -0.91447458 -0.31437409 -0.58865992 -2158.3541 0 1675200 -2158.3541 -2158.3541 -0.045004047 0.38230266 -0.19290852 -0.32440627 -2158.3541 0 1675300 -2158.3541 -2158.3541 0.36661542 -0.99443541 0.40794796 1.6863337 -2158.3541 0 1675400 -2158.3541 -2158.3541 0.0045476395 0.019818237 0.0010960986 -0.0072714176 -2158.3541 0 1675500 -2158.3541 -2158.3541 0.0016883362 0.0049243153 -0.0014312861 0.0015719796 -2158.3541 0 1675574 -2158.3541 -2158.3541 0.016072746 0.018303899 0.022873113 0.007041225 -2158.3541 0 Loop time of 0.977079 on 1 procs for 701 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 = -2158.35276333 -2158.35409613 -2158.35409613 Force two-norm initial, final = 2.13629 0.000114337 Force max component initial, final = 2.09814 8.60546e-05 Final line search alpha, max atom move = 1 8.60546e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70719 | 0.70719 | 0.70719 | 0.0 | 72.38 Neigh | 0.14985 | 0.14985 | 0.14985 | 0.0 | 15.34 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 3.99 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.06 Other | | 0.0803 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675574 -2158.3964 -2158.3964 -69.763078 11.831323 -14.246846 -206.87371 -2158.3964 0 1675600 -2158.3966 -2158.3966 -1.8565661 -0.57520704 -1.4047079 -3.5897834 -2158.3966 0 1675700 -2158.3966 -2158.3966 0.44206834 0.48625398 0.48709623 0.35285481 -2158.3966 0 1675765 -2158.3966 -2158.3966 -0.046472823 0.023449171 -0.014780965 -0.14808667 -2158.3966 0 Loop time of 0.313682 on 1 procs for 191 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 = -2158.39642595 -2158.39659517 -2158.39659517 Force two-norm initial, final = 0.792144 0.000711197 Force max component initial, final = 0.778316 0.000557142 Final line search alpha, max atom move = 1 0.000557142 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19385 | 0.19385 | 0.19385 | 0.0 | 61.80 Neigh | 0.083699 | 0.083699 | 0.083699 | 0.0 | 26.68 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 4.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.06 Other | | 0.02225 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675765 -2158.5965 -2158.5965 -279.37281 105.06781 -35.366298 -907.81993 -2158.5965 0 1675800 -2158.5999 -2158.5999 -6.6043482 3.2419679 -27.115536 4.0605233 -2158.5999 0 1675900 -2158.6002 -2158.6002 -1.1856482 23.718966 -12.226012 -15.049898 -2158.6002 0 1676000 -2158.6003 -2158.6003 -5.9264027 -4.9650682 -9.6107072 -3.2034326 -2158.6003 0 1676100 -2158.6003 -2158.6003 0.015731757 -1.4332957 1.60789 -0.12739895 -2158.6003 0 1676200 -2158.6003 -2158.6003 -0.41720468 -0.61520882 -0.37749777 -0.25890745 -2158.6003 0 1676300 -2158.6003 -2158.6003 -0.27911197 -0.93090549 -0.12699683 0.22056642 -2158.6003 0 1676400 -2158.6003 -2158.6003 0.02872875 -0.05188976 0.12144639 0.016629622 -2158.6003 0 1676500 -2158.6003 -2158.6003 3.1626407e-05 -0.00020879813 0.00010608261 0.00019759473 -2158.6003 0 1676533 -2158.6003 -2158.6003 -0.00057803383 -0.0011571541 -0.00096614013 0.00038919273 -2158.6003 0 Loop time of 1.12531 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.59654904 -2158.60025696 -2158.60025696 Force two-norm initial, final = 3.4954 6.12304e-06 Force max component initial, final = 3.4154 4.35303e-06 Final line search alpha, max atom move = 1 4.35303e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7763 | 0.7763 | 0.7763 | 0.0 | 68.99 Neigh | 0.21402 | 0.21402 | 0.21402 | 0.0 | 19.02 Comm | 0.04582 | 0.04582 | 0.04582 | 0.0 | 4.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.08836 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 260 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676533 -2158.9539 -2158.9539 -506.85046 175.90433 -80.368572 -1616.0871 -2158.9539 0 1676600 -2158.9655 -2158.9655 -115.88134 -107.27752 -104.72735 -135.63915 -2158.9655 0 1676700 -2158.9658 -2158.9658 -1.1258921 -1.3524432 -0.19557044 -1.8296628 -2158.9658 0 1676800 -2158.9658 -2158.9658 -0.54558421 -0.10779112 -1.1429215 -0.38603999 -2158.9658 0 1676900 -2158.9658 -2158.9658 -4.9570119 -4.702153 -3.5412449 -6.6276378 -2158.9658 0 1677000 -2158.9658 -2158.9658 0.025375609 0.0601439 0.072504472 -0.056521545 -2158.9658 0 1677100 -2158.9658 -2158.9658 -0.06687228 -0.11327456 -0.1055167 0.018174426 -2158.9658 0 1677186 -2158.9658 -2158.9658 -0.0019385595 -0.0044554775 -0.0018059521 0.00044575101 -2158.9658 0 Loop time of 1.04746 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.953903 -2158.96583225 -2158.96583225 Force two-norm initial, final = 6.21982 1.91977e-05 Force max component initial, final = 6.07951 1.6758e-05 Final line search alpha, max atom move = 1 1.6758e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69559 | 0.69559 | 0.69559 | 0.0 | 66.41 Neigh | 0.2339 | 0.2339 | 0.2339 | 0.0 | 22.33 Comm | 0.04247 | 0.04247 | 0.04247 | 0.0 | 4.05 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.07477 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 286 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677186 -2159.4724 -2159.4724 -730.59305 219.69893 -110.82519 -2300.6529 -2159.4724 0 1677200 -2159.4924 -2159.4924 -71.979387 -77.335738 -34.598926 -104.0035 -2159.4924 0 1677300 -2159.4967 -2159.4967 34.175863 -80.983795 73.405977 110.10541 -2159.4967 0 1677400 -2159.497 -2159.497 -33.106723 -43.27052 -70.291701 14.242051 -2159.497 0 1677500 -2159.497 -2159.497 -3.7517679 -9.965033 1.8777177 -3.1679884 -2159.497 0 1677600 -2159.497 -2159.497 -1.1494268 -3.3853982 1.8534712 -1.9163532 -2159.497 0 1677700 -2159.497 -2159.497 0.21018961 0.2632556 0.20894422 0.15836901 -2159.497 0 1677800 -2159.497 -2159.497 0.039349148 0.0051533645 0.058280569 0.054613511 -2159.497 0 1677813 -2159.497 -2159.497 -0.038678406 -0.015834846 -0.057236239 -0.042964134 -2159.497 0 Loop time of 1.13584 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.4723642 -2159.49704713 -2159.49704713 Force two-norm initial, final = 8.8421 0.000292401 Force max component initial, final = 8.65339 0.000215237 Final line search alpha, max atom move = 1 0.000215237 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63015 | 0.63015 | 0.63015 | 0.0 | 55.48 Neigh | 0.38093 | 0.38093 | 0.38093 | 0.0 | 33.54 Comm | 0.051449 | 0.051449 | 0.051449 | 0.0 | 4.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.05 Other | | 0.07254 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 468 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677813 -2160.156 -2160.156 -945.2296 272.98365 -148.06314 -2960.6093 -2160.156 0 1677900 -2160.1974 -2160.1974 2.2451992 -19.09614 26.111576 -0.27983795 -2160.1974 0 1678000 -2160.1978 -2160.1978 -1.074494 -1.6637078 -0.64630601 -0.91346829 -2160.1978 0 1678100 -2160.1978 -2160.1978 0.38038869 0.19263271 0.50421087 0.44432247 -2160.1978 0 1678200 -2160.1978 -2160.1978 2.0461094 2.3672897 2.4905852 1.2804532 -2160.1978 0 1678300 -2160.1978 -2160.1978 0.066498959 0.015829695 0.10104698 0.082620205 -2160.1978 0 1678400 -2160.1978 -2160.1978 0.0012316519 0.0014577861 -0.00012064681 0.0023578163 -2160.1978 0 1678500 -2160.1978 -2160.1978 7.2337051e-06 -1.4807538e-05 3.8112313e-05 -1.60366e-06 -2160.1978 0 1678600 -2160.1978 -2160.1978 6.7220844e-08 5.2650366e-08 7.3493135e-08 7.551903e-08 -2160.1978 0 1678624 -2160.1978 -2160.1978 -2.6147417e-08 -5.8060578e-08 -2.4154318e-08 3.7726466e-09 -2160.1978 0 Loop time of 1.22621 on 1 procs for 811 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.15601342 -2160.19777173 -2160.19777173 Force two-norm initial, final = 11.3756 2.57319e-10 Force max component initial, final = 11.1331 2.1826e-10 Final line search alpha, max atom move = 1 2.1826e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81741 | 0.81741 | 0.81741 | 0.0 | 66.66 Neigh | 0.26376 | 0.26376 | 0.26376 | 0.0 | 21.51 Comm | 0.051724 | 0.051724 | 0.051724 | 0.0 | 4.22 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.09241 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 324 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678624 -2161.0075 -2161.0075 -1166.4772 302.91324 -195.91711 -3606.4278 -2161.0075 0 1678700 -2161.0685 -2161.0685 19.468052 -12.566145 35.009511 35.960789 -2161.0685 0 1678800 -2161.0703 -2161.0703 3.2044157 4.4447357 4.1986437 0.96986757 -2161.0703 0 1678900 -2161.0704 -2161.0704 0.34496757 5.6780757 -0.87248286 -3.7706901 -2161.0704 0 1679000 -2161.0704 -2161.0704 0.26391289 -6.8769994 -1.1559435 8.8246816 -2161.0704 0 1679100 -2161.0704 -2161.0704 1.818049 0.66641698 3.6840474 1.1036826 -2161.0704 0 1679200 -2161.0704 -2161.0704 -0.014134053 0.069424293 -0.052459566 -0.059366888 -2161.0704 0 1679300 -2161.0704 -2161.0704 0.17308378 0.43577107 0.068147673 0.015332584 -2161.0704 0 1679400 -2161.0704 -2161.0704 -0.0050527732 -0.0059188817 -0.0027631402 -0.0064762977 -2161.0704 0 1679500 -2161.0704 -2161.0704 -9.9829356e-05 3.7913597e-05 -0.00012628757 -0.00021111409 -2161.0704 0 1679600 -2161.0704 -2161.0704 -6.4936974e-05 -1.0176646e-05 -8.4593655e-05 -0.00010004062 -2161.0704 0 1679606 -2161.0704 -2161.0704 -0.00061613774 -0.00063765792 4.7071396e-05 -0.0012578267 -2161.0704 0 Loop time of 1.44264 on 1 procs for 982 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.00747663 -2161.07037096 -2161.07037096 Force two-norm initial, final = 13.8474 5.32252e-06 Force max component initial, final = 13.5577 4.72859e-06 Final line search alpha, max atom move = 1 4.72859e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99041 | 0.99041 | 0.99041 | 0.0 | 68.65 Neigh | 0.27899 | 0.27899 | 0.27899 | 0.0 | 19.34 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 4.13 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.06 Other | | 0.1125 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 340 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679606 -2162.0262 -2162.0262 -1370.1353 318.95788 -225.12916 -4204.2347 -2162.0262 0 1679700 -2162.1104 -2162.1104 -83.641822 -314.89853 -382.70617 446.67924 -2162.1104 0 1679800 -2162.1126 -2162.1126 -14.886407 13.930906 -39.471416 -19.11871 -2162.1126 0 1679900 -2162.1127 -2162.1127 -7.0383112 -9.8695334 -18.43807 7.1926695 -2162.1127 0 1680000 -2162.1128 -2162.1128 1.1606506 2.3188173 2.3011107 -1.1379762 -2162.1128 0 1680100 -2162.1128 -2162.1128 -0.10701758 -0.63226001 -0.018826186 0.33003347 -2162.1128 0 1680200 -2162.1128 -2162.1128 0.070380934 0.56030059 -0.31151272 -0.03764507 -2162.1128 0 1680300 -2162.1128 -2162.1128 -1.8236512 -0.71698288 -3.2140984 -1.5398724 -2162.1128 0 1680400 -2162.1128 -2162.1128 0.00044308009 -0.0011096679 0.0017388005 0.0007001076 -2162.1128 0 1680424 -2162.1128 -2162.1128 0.00080392609 -0.0025323593 0.0028750895 0.002069048 -2162.1128 0 Loop time of 1.39813 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.02619391 -2162.112764 -2162.112764 Force two-norm initial, final = 16.1281 5.42265e-05 Force max component initial, final = 15.7993 1.08004e-05 Final line search alpha, max atom move = 1 1.08004e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82952 | 0.82952 | 0.82952 | 0.0 | 59.33 Neigh | 0.4098 | 0.4098 | 0.4098 | 0.0 | 29.31 Comm | 0.061353 | 0.061353 | 0.061353 | 0.0 | 4.39 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.05 Other | | 0.09653 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 494 Dangerous builds = 353 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680424 -2163.1996 -2163.1996 -1523.7727 307.14284 -242.57055 -4635.8904 -2163.1996 0 1680500 -2163.3074 -2163.3074 -60.460334 -200.38353 -175.38066 194.38319 -2163.3074 0 1680600 -2163.3092 -2163.3092 -8.4653773 11.736341 -58.400773 21.2683 -2163.3092 0 1680700 -2163.3093 -2163.3093 -0.86185445 1.0511427 -0.68677735 -2.9499287 -2163.3093 0 1680800 -2163.3093 -2163.3093 0.20404384 0.47128445 3.660695 -3.5198479 -2163.3093 0 1680900 -2163.3093 -2163.3093 -3.3333644 -6.712097 3.0563634 -6.3443596 -2163.3093 0 1681000 -2163.3093 -2163.3093 0.046108204 0.018833786 0.095973337 0.023517487 -2163.3093 0 1681100 -2163.3093 -2163.3093 0.039657662 0.059764726 0.019042951 0.04016531 -2163.3093 0 1681154 -2163.3093 -2163.3093 0.010181648 0.12074935 -0.059126858 -0.031077546 -2163.3093 0 Loop time of 1.22109 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 = -2163.19961198 -2163.30932244 -2163.30932244 Force two-norm initial, final = 17.7757 0.000532926 Force max component initial, final = 17.4141 0.000453331 Final line search alpha, max atom move = 1 0.000453331 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73831 | 0.73831 | 0.73831 | 0.0 | 60.46 Neigh | 0.34356 | 0.34356 | 0.34356 | 0.0 | 28.14 Comm | 0.053799 | 0.053799 | 0.053799 | 0.0 | 4.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.08462 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 419 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681154 -2164.4961 -2164.4961 -1623.9507 284.22839 -235.00472 -4921.0758 -2164.4961 0 1681200 -2164.6146 -2164.6146 -30.840368 -30.735041 -54.863832 -6.9222292 -2164.6146 0 1681300 -2164.6224 -2164.6224 -17.522843 -36.805656 50.501416 -66.264291 -2164.6224 0 1681400 -2164.6226 -2164.6226 -7.4388293 -7.1459428 -3.0902908 -12.080254 -2164.6226 0 1681500 -2164.6226 -2164.6226 -4.6976377 -8.9950769 -2.371493 -2.7263433 -2164.6226 0 1681600 -2164.6226 -2164.6226 3.0382295 -0.57183519 3.1290752 6.5574484 -2164.6226 0 1681700 -2164.6226 -2164.6226 -0.028776793 -0.23407986 0.26314734 -0.11539786 -2164.6226 0 1681800 -2164.6226 -2164.6226 -0.0073203222 -0.016427889 -0.019663499 0.014130422 -2164.6226 0 1681900 -2164.6226 -2164.6226 -0.0097755019 -0.019904356 -0.0011169227 -0.0083052266 -2164.6226 0 1682000 -2164.6226 -2164.6226 -4.2190661e-06 -3.5279795e-05 -5.678601e-05 7.9408606e-05 -2164.6226 0 1682100 -2164.6226 -2164.6226 -5.2018417e-07 -3.9347077e-07 -6.295199e-07 -5.3756183e-07 -2164.6226 0 1682162 -2164.6226 -2164.6226 5.0298879e-07 5.9530297e-07 5.4391423e-07 3.6974916e-07 -2164.6226 0 Loop time of 1.50994 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.49614239 -2164.62259924 -2164.62259924 Force two-norm initial, final = 18.8575 3.39347e-09 Force max component initial, final = 18.4768 2.23383e-09 Final line search alpha, max atom move = 1 2.23383e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 67.30 Neigh | 0.31392 | 0.31392 | 0.31392 | 0.0 | 20.79 Comm | 0.062882 | 0.062882 | 0.062882 | 0.0 | 4.16 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1158 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 383 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682162 -2165.8463 -2165.8463 -1664.0422 189.36561 -207.16118 -4974.3311 -2165.8463 0 1682200 -2165.9657 -2165.9657 -133.20404 -311.30343 349.57595 -437.88465 -2165.9657 0 1682300 -2165.9754 -2165.9754 -23.996856 -234.56027 50.887021 111.68269 -2165.9754 0 1682400 -2165.9774 -2165.9774 -1.2752635 26.473337 -21.70405 -8.5950779 -2165.9774 0 1682500 -2165.9775 -2165.9775 1.0373681 1.0160154 0.62689534 1.4691934 -2165.9775 0 1682600 -2165.9775 -2165.9775 2.7487755 3.1247768 2.4801563 2.6413932 -2165.9775 0 1682700 -2165.9775 -2165.9775 1.8397972 0.64283474 5.8213953 -0.94483849 -2165.9775 0 1682800 -2165.9775 -2165.9775 0.29480437 0.95823911 0.85739696 -0.93122298 -2165.9775 0 1682900 -2165.9775 -2165.9775 -0.034526707 -0.063605561 -0.034050513 -0.0059240482 -2165.9775 0 1683000 -2165.9775 -2165.9775 0.019447763 0.023875492 -0.0055535976 0.040021394 -2165.9775 0 1683100 -2165.9775 -2165.9775 1.335774e-05 0.00013411937 6.6572154e-05 -0.00016061831 -2165.9775 0 1683183 -2165.9775 -2165.9775 -0.00010518267 -0.00011000244 -0.00012779192 -7.7753644e-05 -2165.9775 0 Loop time of 1.6065 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.84633545 -2165.97747724 -2165.97747724 Force two-norm initial, final = 19.0367 7.49268e-07 Force max component initial, final = 18.6679 4.79383e-07 Final line search alpha, max atom move = 1 4.79383e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 64.22 Neigh | 0.38694 | 0.38694 | 0.38694 | 0.0 | 24.09 Comm | 0.068377 | 0.068377 | 0.068377 | 0.0 | 4.26 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1184 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 474 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683183 -2167.1349 -2167.1349 -1532.7082 90.546268 -121.68246 -4566.9884 -2167.1349 0 1683200 -2167.2301 -2167.2301 -215.7631 -228.3858 -259.44419 -159.4593 -2167.2301 0 1683300 -2167.2455 -2167.2455 66.289065 118.74991 39.163539 40.953743 -2167.2455 0 1683400 -2167.2469 -2167.2469 -13.083646 -47.203446 24.100918 -16.148411 -2167.2469 0 1683500 -2167.247 -2167.247 0.12347943 -3.7567844 1.2779373 2.8492854 -2167.247 0 1683600 -2167.247 -2167.247 0.12845089 -1.5926709 -2.0561116 4.0341352 -2167.247 0 1683700 -2167.247 -2167.247 0.16573478 0.22377186 0.45026188 -0.1768294 -2167.247 0 1683800 -2167.247 -2167.247 0.042368364 -0.10590426 0.092449305 0.14056005 -2167.247 0 1683900 -2167.247 -2167.247 -0.00204804 -0.00035742918 -0.0081311645 0.0023444738 -2167.247 0 1684000 -2167.247 -2167.247 -0.00024007072 -0.00028485485 -0.00034052632 -9.4830999e-05 -2167.247 0 1684100 -2167.247 -2167.247 -9.3626005e-05 -0.00013602692 -0.00048613337 0.00034128228 -2167.247 0 1684200 -2167.247 -2167.247 -4.6836327e-07 -5.0793276e-07 -2.7203441e-07 -6.2512265e-07 -2167.247 0 1684246 -2167.247 -2167.247 1.1674027e-08 1.3039171e-07 -3.5814708e-08 -5.9554923e-08 -2167.247 0 Loop time of 1.63152 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.13486875 -2167.24701676 -2167.24701676 Force two-norm initial, final = 17.4635 6.66723e-10 Force max component initial, final = 17.131 4.88835e-10 Final line search alpha, max atom move = 1 4.88835e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 65.53 Neigh | 0.37158 | 0.37158 | 0.37158 | 0.0 | 22.78 Comm | 0.068444 | 0.068444 | 0.068444 | 0.0 | 4.20 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1213 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 458 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684246 -2168.1842 -2168.1842 -1244.2612 -70.70876 -32.665194 -3629.4095 -2168.1842 0 1684300 -2168.2498 -2168.2498 -11.411584 -84.323209 241.44644 -191.35798 -2168.2498 0 1684400 -2168.2538 -2168.2538 -58.171057 -94.935963 -26.061564 -53.515644 -2168.2538 0 1684500 -2168.2543 -2168.2543 -18.300567 -41.829197 -5.353101 -7.7194031 -2168.2543 0 1684600 -2168.2543 -2168.2543 -3.1291707 0.65175731 -0.25802209 -9.7812474 -2168.2543 0 1684700 -2168.2543 -2168.2543 0.053178009 -0.87398797 0.41998102 0.61354098 -2168.2543 0 1684800 -2168.2543 -2168.2543 0.0024283209 -0.019351002 -0.019825829 0.046461794 -2168.2543 0 1684900 -2168.2543 -2168.2543 -0.031367736 -0.048248321 -0.018472202 -0.027382685 -2168.2543 0 1685000 -2168.2543 -2168.2543 -0.062324489 0.083448332 -0.085170329 -0.18525147 -2168.2543 0 1685042 -2168.2543 -2168.2543 -0.012232142 -0.0067079533 -0.012740515 -0.017247958 -2168.2543 0 Loop time of 1.24396 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.18423773 -2168.25432472 -2168.25432472 Force two-norm initial, final = 13.8729 8.56068e-05 Force max component initial, final = 13.6083 6.46752e-05 Final line search alpha, max atom move = 1 6.46752e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80029 | 0.80029 | 0.80029 | 0.0 | 64.33 Neigh | 0.29941 | 0.29941 | 0.29941 | 0.0 | 24.07 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 4.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.09082 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48366 ave 48366 max 48366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48366 Ave neighs/atom = 416.948 Neighbor list builds = 370 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685042 -2168.7889 -2168.7889 -712.07449 -246.3332 141.14406 -2031.0343 -2168.7889 0 1685100 -2168.8089 -2168.8089 110.55776 140.42797 21.072881 170.17242 -2168.8089 0 1685200 -2168.8102 -2168.8102 -59.342945 -84.631311 -63.868578 -29.528946 -2168.8102 0 1685300 -2168.8103 -2168.8103 -4.5772219 2.8538574 -4.8397553 -11.745768 -2168.8103 0 1685400 -2168.8103 -2168.8103 0.02999375 0.1165359 0.081514641 -0.10806929 -2168.8103 0 1685500 -2168.8103 -2168.8103 -0.00055680136 0.61796659 -0.061453052 -0.55818394 -2168.8103 0 1685600 -2168.8103 -2168.8103 -0.00059063765 -0.0049386476 -0.0022825236 0.0054492583 -2168.8103 0 1685700 -2168.8103 -2168.8103 -4.1331482e-05 -4.9506353e-05 -5.5002603e-05 -1.948549e-05 -2168.8103 0 1685800 -2168.8103 -2168.8103 3.3883253e-08 -1.4378796e-07 -5.576456e-08 3.0120227e-07 -2168.8103 0 1685851 -2168.8103 -2168.8103 -8.3909599e-09 -1.3545992e-08 -5.3309454e-08 4.1682566e-08 -2168.8103 0 Loop time of 1.24271 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.78890767 -2168.81030526 -2168.81030526 Force two-norm initial, final = 7.8345 4.73901e-10 Force max component initial, final = 7.61281 1.99778e-10 Final line search alpha, max atom move = 1 1.99778e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8123 | 0.8123 | 0.8123 | 0.0 | 65.37 Neigh | 0.28526 | 0.28526 | 0.28526 | 0.0 | 22.95 Comm | 0.052104 | 0.052104 | 0.052104 | 0.0 | 4.19 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.09213 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48334 ave 48334 max 48334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48334 Ave neighs/atom = 416.672 Neighbor list builds = 353 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685851 -2168.8054 -2168.8054 -10.086485 -412.97432 352.27677 30.438096 -2168.8054 0 1685900 -2168.8055 -2168.8055 -1.4657568 -1.1894221 -0.99236745 -2.2154808 -2168.8055 0 1686000 -2168.8055 -2168.8055 -0.089353987 -0.33898895 0.21518738 -0.14426039 -2168.8055 0 1686100 -2168.8055 -2168.8055 0.0036507706 0.067081469 -0.15074338 0.09461422 -2168.8055 0 1686200 -2168.8055 -2168.8055 -0.096630882 -0.29312676 0.064596934 -0.061362817 -2168.8055 0 1686300 -2168.8055 -2168.8055 -0.0093052386 0.0034939994 -0.017143024 -0.014266691 -2168.8055 0 1686400 -2168.8055 -2168.8055 -0.034932552 -0.0068412574 -0.02400592 -0.07395048 -2168.8055 0 1686500 -2168.8055 -2168.8055 -0.0030771505 -0.0013920152 0.00023038495 -0.0080698213 -2168.8055 0 1686595 -2168.8055 -2168.8055 0.00054826056 0.00057693182 0.00052001793 0.00054783194 -2168.8055 0 Loop time of 0.906069 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.80541895 -2168.80551699 -2168.80551699 Force two-norm initial, final = 2.03758 3.56977e-06 Force max component initial, final = 1.54766 2.16224e-06 Final line search alpha, max atom move = 1 2.16224e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75027 | 0.75027 | 0.75027 | 0.0 | 82.80 Neigh | 0.037483 | 0.037483 | 0.037483 | 0.0 | 4.14 Comm | 0.032651 | 0.032651 | 0.032651 | 0.0 | 3.60 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.08485 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686595 -2168.2584 -2168.2584 676.67954 -575.70243 536.34917 2069.3919 -2168.2584 0 1686600 -2168.2688 -2168.2688 -2961.8807 -4166.709 -2722.8905 -1996.0426 -2168.2688 0 1686700 -2168.2792 -2168.2792 -20.911327 17.251376 -17.192616 -62.79274 -2168.2792 0 1686800 -2168.2792 -2168.2792 -2.8717497 -4.4039462 -5.6481594 1.4368566 -2168.2792 0 1686900 -2168.2792 -2168.2792 0.13555129 -0.052933835 0.27261242 0.18697529 -2168.2792 0 1687000 -2168.2792 -2168.2792 0.053768013 -0.61575587 0.15200562 0.62505428 -2168.2792 0 1687100 -2168.2792 -2168.2792 -0.70409779 -1.1133732 -0.46740499 -0.53151519 -2168.2792 0 1687200 -2168.2792 -2168.2792 0.090596179 -0.15734264 0.34124004 0.087891131 -2168.2792 0 1687300 -2168.2792 -2168.2792 -0.25128614 -0.12824613 -0.30919715 -0.31641515 -2168.2792 0 1687400 -2168.2792 -2168.2792 0.11630708 0.060706693 0.18392056 0.10429398 -2168.2792 0 1687500 -2168.2792 -2168.2792 0.028053931 -0.020067734 -0.078874056 0.18310358 -2168.2792 0 1687600 -2168.2792 -2168.2792 0.069488493 0.14977332 0.20582673 -0.14713457 -2168.2792 0 1687700 -2168.2792 -2168.2792 0.021582302 -0.010468932 0.047403068 0.02781277 -2168.2792 0 1687800 -2168.2792 -2168.2792 0.0085496059 0.01893614 0.0044285589 0.002284119 -2168.2792 0 1687900 -2168.2792 -2168.2792 0.025899751 0.042405874 -0.0059077841 0.041201164 -2168.2792 0 1688000 -2168.2792 -2168.2792 0.002056772 0.0055989125 -0.0058764454 0.0064478489 -2168.2792 0 1688100 -2168.2792 -2168.2792 -0.0030092385 0.0080092396 -0.0098936986 -0.0071432567 -2168.2792 0 1688174 -2168.2792 -2168.2792 0.0004461542 0.0011546608 0.0003682018 -0.00018440002 -2168.2792 0 Loop time of 2.09017 on 1 procs for 1579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.258369 -2168.27924944 -2168.27924944 Force two-norm initial, final = 8.44348 8.20954e-06 Force max component initial, final = 7.75521 4.32848e-06 Final line search alpha, max atom move = 1 4.32848e-06 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 76.00 Neigh | 0.23942 | 0.23942 | 0.23942 | 0.0 | 11.45 Comm | 0.080511 | 0.080511 | 0.080511 | 0.0 | 3.85 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.07 Other | | 0.1799 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 294 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688174 -2167.3265 -2167.3265 1237.5168 -601.26735 649.90325 3663.9146 -2167.3265 0 1688200 -2167.382 -2167.382 139.03725 139.68231 209.88889 67.540548 -2167.382 0 1688300 -2167.3874 -2167.3874 -83.864017 5.8222553 7.8119359 -265.22624 -2167.3874 0 1688400 -2167.3877 -2167.3877 -10.217316 -8.0481642 -12.432013 -10.171773 -2167.3877 0 1688500 -2167.3877 -2167.3877 -2.4621886 -0.82560236 -1.8512984 -4.7096649 -2167.3877 0 1688600 -2167.3877 -2167.3877 -0.067460606 -0.046482863 -0.27257049 0.11667154 -2167.3877 0 1688700 -2167.3877 -2167.3877 -0.022040526 0.014501173 -0.10495594 0.024333188 -2167.3877 0 1688800 -2167.3877 -2167.3877 0.0001046318 0.00039290018 -0.0025460687 0.002467064 -2167.3877 0 1688900 -2167.3877 -2167.3877 3.9200334e-06 -2.1837347e-06 7.9297186e-06 6.0141164e-06 -2167.3877 0 1688935 -2167.3877 -2167.3877 4.8609493e-06 -1.7824423e-05 -1.8735817e-05 5.1143088e-05 -2167.3877 0 Loop time of 1.18996 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.32649688 -2167.38769194 -2167.38769194 Force two-norm initial, final = 14.3896 2.16813e-07 Force max component initial, final = 13.733 1.9168e-07 Final line search alpha, max atom move = 1 1.9168e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76757 | 0.76757 | 0.76757 | 0.0 | 64.50 Neigh | 0.28269 | 0.28269 | 0.28269 | 0.0 | 23.76 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 4.26 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.08821 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 346 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688935 -2166.2304 -2166.2304 1516.5007 -661.90533 701.45488 4509.9525 -2166.2304 0 1689000 -2166.3169 -2166.3169 -171.06434 -409.83148 -190.50072 87.139178 -2166.3169 0 1689100 -2166.3191 -2166.3191 -7.8287284 -13.08892 -7.1924488 -3.2048162 -2166.3191 0 1689200 -2166.3192 -2166.3192 6.4235598 -18.646427 25.194139 12.722967 -2166.3192 0 1689300 -2166.3192 -2166.3192 -1.0155253 -1.2787785 -0.62090605 -1.1468913 -2166.3192 0 1689400 -2166.3192 -2166.3192 -0.36903602 -0.85333535 0.063967372 -0.31774008 -2166.3192 0 1689500 -2166.3192 -2166.3192 0.29873485 0.53873606 0.50159885 -0.14413036 -2166.3192 0 1689600 -2166.3192 -2166.3192 0.012117292 -0.0044753466 -0.1138799 0.15470712 -2166.3192 0 1689643 -2166.3192 -2166.3192 -0.075743817 -0.14536222 -0.14995917 0.068089934 -2166.3192 0 Loop time of 1.17373 on 1 procs for 708 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 = -2166.23035787 -2166.31921417 -2166.31921417 Force two-norm initial, final = 17.6094 0.00104611 Force max component initial, final = 16.9089 0.000562385 Final line search alpha, max atom move = 1 0.000562385 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71455 | 0.71455 | 0.71455 | 0.0 | 60.88 Neigh | 0.325 | 0.325 | 0.325 | 0.0 | 27.69 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 4.38 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.08198 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 395 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689643 -2167.0664 -2167.0664 -1018.1956 -210.14282 91.687056 -2936.1312 -2167.0664 0 1689700 -2167.1079 -2167.1079 -294.34574 -285.76241 -34.278856 -562.99595 -2167.1079 0 1689800 -2167.1101 -2167.1101 -23.115416 -18.584071 -22.817167 -27.945011 -2167.1101 0 1689900 -2167.1103 -2167.1103 -0.74859419 -1.2524203 -1.1045922 0.11122991 -2167.1103 0 1690000 -2167.1103 -2167.1103 -0.96843546 -0.77172042 -4.72158 2.587994 -2167.1103 0 1690100 -2167.1103 -2167.1103 -1.4534652 -4.3443481 0.0046708487 -0.020718354 -2167.1103 0 1690200 -2167.1103 -2167.1103 0.64411164 0.82181037 1.3961997 -0.28567519 -2167.1103 0 1690292 -2167.1103 -2167.1103 -0.043821635 -0.051650743 -0.037517925 -0.042296237 -2167.1103 0 Loop time of 1.05969 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.06643189 -2167.11026507 -2167.11026507 Force two-norm initial, final = 11.2516 0.00028925 Force max component initial, final = 11.0122 0.000193669 Final line search alpha, max atom move = 1 0.000193669 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65482 | 0.65482 | 0.65482 | 0.0 | 61.79 Neigh | 0.28232 | 0.28232 | 0.28232 | 0.0 | 26.64 Comm | 0.045709 | 0.045709 | 0.045709 | 0.0 | 4.31 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.07612 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 344 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690292 -2165.9776 -2165.9776 1502.2178 -709.09519 784.44657 4431.3021 -2165.9776 0 1690300 -2166.0364 -2166.0364 -181.10295 -157.89675 -124.88234 -260.52976 -2166.0364 0 1690400 -2166.0625 -2166.0625 3.8986352 10.86594 -4.4877638 5.3177293 -2166.0625 0 1690500 -2166.0629 -2166.0629 0.17581731 -3.5745964 3.322471 0.77957736 -2166.0629 0 1690600 -2166.0629 -2166.0629 -0.69490033 -0.29615418 1.6542253 -3.4427721 -2166.0629 0 1690700 -2166.0629 -2166.0629 0.1325142 -0.22486545 0.93284223 -0.31043418 -2166.0629 0 1690800 -2166.0629 -2166.0629 -0.28924831 -0.48000604 -0.080632868 -0.30710601 -2166.0629 0 1690900 -2166.0629 -2166.0629 -0.0023904404 -0.0052519727 0.00092560466 -0.0028449532 -2166.0629 0 1690917 -2166.0629 -2166.0629 0.021490387 0.025344148 0.038197569 0.00092944449 -2166.0629 0 Loop time of 1.02285 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.97764516 -2166.06293569 -2166.06293569 Force two-norm initial, final = 17.3908 0.000177774 Force max component initial, final = 16.6155 0.000143263 Final line search alpha, max atom move = 1 0.000143263 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62997 | 0.62997 | 0.62997 | 0.0 | 61.59 Neigh | 0.27508 | 0.27508 | 0.27508 | 0.0 | 26.89 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 4.34 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.07266 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 336 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690917 -2164.9807 -2164.9807 1480.5752 -621.78511 695.69619 4367.8144 -2164.9807 0 1691000 -2165.0591 -2165.0591 -12.017773 -28.765752 -0.9551349 -6.332433 -2165.0591 0 1691100 -2165.0606 -2165.0606 8.0162787 -9.0765174 -2.499277 35.624631 -2165.0606 0 1691200 -2165.0607 -2165.0607 0.39296775 0.55246712 0.31621663 0.31021949 -2165.0607 0 1691300 -2165.0607 -2165.0607 -1.9040432 1.1465381 -4.3446003 -2.5140673 -2165.0607 0 1691400 -2165.0607 -2165.0607 0.32517896 0.39791282 0.43219991 0.14542414 -2165.0607 0 1691500 -2165.0607 -2165.0607 0.24270293 0.39197172 0.072037889 0.26409917 -2165.0607 0 1691600 -2165.0607 -2165.0607 -0.19057875 0.12820819 0.58447985 -1.2844243 -2165.0607 0 1691700 -2165.0607 -2165.0607 0.091787682 0.1597603 0.087398907 0.028203837 -2165.0607 0 1691800 -2165.0607 -2165.0607 0.0046573106 0.0086559722 0.0061093821 -0.00079342246 -2165.0607 0 1691900 -2165.0607 -2165.0607 0.0066222627 0.0079969752 0.0047418228 0.00712799 -2165.0607 0 1692000 -2165.0607 -2165.0607 -0.012049801 -0.014530867 -0.013105562 -0.0085129752 -2165.0607 0 1692100 -2165.0607 -2165.0607 1.058063e-06 7.0093714e-07 1.2617943e-05 -1.0144691e-05 -2165.0607 0 1692104 -2165.0607 -2165.0607 -3.8907614e-07 -7.8997642e-07 6.5228e-07 -1.029532e-06 -2165.0607 0 Loop time of 1.67043 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.98065863 -2165.06066841 -2165.06066841 Force two-norm initial, final = 17.0446 2.58087e-08 Force max component initial, final = 16.3832 7.08157e-09 Final line search alpha, max atom move = 1 7.08157e-09 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 71.60 Neigh | 0.26865 | 0.26865 | 0.26865 | 0.0 | 16.08 Comm | 0.066731 | 0.066731 | 0.066731 | 0.0 | 3.99 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.06 Other | | 0.1378 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 328 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692104 -2164.109 -2164.109 1291.8181 -558.67273 589.5768 3844.5501 -2164.109 0 1692200 -2164.1705 -2164.1705 -41.162801 75.262423 -222.54207 23.791246 -2164.1705 0 1692300 -2164.172 -2164.172 -7.1954727 -16.451761 3.8289043 -8.9635612 -2164.172 0 1692400 -2164.1721 -2164.1721 0.094434518 5.1044224 -6.8576119 2.0364931 -2164.1721 0 1692500 -2164.1721 -2164.1721 -0.69238898 -1.2877594 0.94833025 -1.7377378 -2164.1721 0 1692600 -2164.1721 -2164.1721 0.15939911 0.039903795 0.25564404 0.18264948 -2164.1721 0 1692700 -2164.1721 -2164.1721 0.28534756 0.86889085 -0.20397333 0.19112514 -2164.1721 0 1692800 -2164.1721 -2164.1721 -0.015193302 -5.5695322e-05 -0.03006543 -0.015458781 -2164.1721 0 1692900 -2164.1721 -2164.1721 -0.00042411376 -0.00019114644 -0.00049378738 -0.00058740746 -2164.1721 0 1693000 -2164.1721 -2164.1721 -0.002937642 -0.0020145762 -0.0010906218 -0.0057077281 -2164.1721 0 1693100 -2164.1721 -2164.1721 -5.6905292e-05 0.00036677564 -0.00017537884 -0.00036211267 -2164.1721 0 1693200 -2164.1721 -2164.1721 4.0786315e-05 2.6167752e-05 3.4028137e-05 6.2163056e-05 -2164.1721 0 1693300 -2164.1721 -2164.1721 -3.9921651e-08 3.9649293e-07 3.0689438e-07 -8.2315227e-07 -2164.1721 0 1693312 -2164.1721 -2164.1721 6.1023038e-08 9.3583931e-08 4.2188672e-08 4.7296511e-08 -2164.1721 0 Loop time of 1.78089 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.10899953 -2164.17211356 -2164.17211356 Force two-norm initial, final = 15.0032 6.38822e-10 Force max component initial, final = 14.4256 3.51287e-10 Final line search alpha, max atom move = 1 3.51287e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 68.37 Neigh | 0.35132 | 0.35132 | 0.35132 | 0.0 | 19.73 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 4.13 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.06 Other | | 0.1371 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 430 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693312 -2163.39 -2163.39 1086.8461 -429.09617 475.98321 3213.6512 -2163.39 0 1693400 -2163.4332 -2163.4332 168.21096 186.04195 81.369187 237.22174 -2163.4332 0 1693500 -2163.4341 -2163.4341 3.4964157 6.464904 0.011410547 4.0129326 -2163.4341 0 1693600 -2163.4341 -2163.4341 1.4269613 2.4984423 0.87447334 0.90796827 -2163.4341 0 1693700 -2163.4341 -2163.4341 -3.0999115 -3.1303673 -1.5719241 -4.597443 -2163.4341 0 1693800 -2163.4341 -2163.4341 0.31888203 0.19224182 0.5978485 0.16655578 -2163.4341 0 1693900 -2163.4341 -2163.4341 0.11180699 0.16573874 0.10222749 0.06745475 -2163.4341 0 1694000 -2163.4341 -2163.4341 0.046663512 -0.013274452 0.046384758 0.10688023 -2163.4341 0 1694100 -2163.4341 -2163.4341 0.023706189 0.015506737 0.038966165 0.016645664 -2163.4341 0 1694200 -2163.4341 -2163.4341 0.0073654242 0.020984843 -0.0013562496 0.002467679 -2163.4341 0 1694300 -2163.4341 -2163.4341 0.00057440386 0.00035147402 0.0015327512 -0.00016101365 -2163.4341 0 1694400 -2163.4341 -2163.4341 0.00099025844 0.0022058619 0.0020630008 -0.0012980874 -2163.4341 0 1694500 -2163.4341 -2163.4341 2.9123276e-06 2.1851768e-05 -2.9770987e-06 -1.0137687e-05 -2163.4341 0 1694530 -2163.4341 -2163.4341 9.4735595e-08 -7.4754228e-08 2.0935664e-07 1.4960437e-07 -2163.4341 0 Loop time of 1.70797 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.38999878 -2163.43414656 -2163.43414656 Force two-norm initial, final = 12.5125 4.37869e-09 Force max component initial, final = 12.0622 9.61815e-10 Final line search alpha, max atom move = 1 9.61815e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 71.77 Neigh | 0.27505 | 0.27505 | 0.27505 | 0.0 | 16.10 Comm | 0.067614 | 0.067614 | 0.067614 | 0.0 | 3.96 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1382 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 336 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694530 -2162.837 -2162.837 826.22213 -352.46842 353.20177 2477.933 -2162.837 0 1694600 -2162.8626 -2162.8626 -2.243697 7.7014949 10.367162 -24.799748 -2162.8626 0 1694700 -2162.8634 -2162.8634 -11.664673 -26.210912 3.2589216 -12.042028 -2162.8634 0 1694800 -2162.8635 -2162.8635 -0.62980359 -0.76874986 -1.5559636 0.43530269 -2162.8635 0 1694900 -2162.8635 -2162.8635 -3.0362777 -3.3571168 -0.19773516 -5.553981 -2162.8635 0 1695000 -2162.8635 -2162.8635 0.01061934 0.22790639 -0.02186576 -0.17418261 -2162.8635 0 1695100 -2162.8635 -2162.8635 0.021547221 0.0037381849 0.022482375 0.038421102 -2162.8635 0 1695200 -2162.8635 -2162.8635 0.022470037 0.059104519 -0.010517437 0.01882303 -2162.8635 0 1695300 -2162.8635 -2162.8635 0.00050486427 0.00055361839 0.00065888984 0.00030208458 -2162.8635 0 1695400 -2162.8635 -2162.8635 2.2594259e-05 3.3764524e-05 3.2280526e-05 1.7377273e-06 -2162.8635 0 1695445 -2162.8635 -2162.8635 -0.0002434317 -0.00020111132 -0.00029861129 -0.00023057248 -2162.8635 0 Loop time of 1.38544 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.83699055 -2162.86349876 -2162.86349876 Force two-norm initial, final = 9.65217 1.60806e-06 Force max component initial, final = 9.30331 1.12134e-06 Final line search alpha, max atom move = 1 1.12134e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92287 | 0.92287 | 0.92287 | 0.0 | 66.61 Neigh | 0.2985 | 0.2985 | 0.2985 | 0.0 | 21.55 Comm | 0.057886 | 0.057886 | 0.057886 | 0.0 | 4.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1052 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 362 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695445 -2162.4551 -2162.4551 569.47288 -262.22282 245.43174 1725.2097 -2162.4551 0 1695500 -2162.4674 -2162.4674 -54.49271 -57.877017 -97.320725 -8.2803898 -2162.4674 0 1695600 -2162.4679 -2162.4679 -0.56960042 6.7551298 -11.922551 3.4586194 -2162.4679 0 1695700 -2162.4679 -2162.4679 -0.51446148 -1.9809651 -0.58626983 1.0238505 -2162.4679 0 1695800 -2162.4679 -2162.4679 -0.87114398 -0.77460278 -1.8700703 0.031241131 -2162.4679 0 1695900 -2162.4679 -2162.4679 0.062654027 0.070760375 0.019200184 0.098001524 -2162.4679 0 1696000 -2162.4679 -2162.4679 0.049506496 0.0072301143 0.026353308 0.11493607 -2162.4679 0 1696100 -2162.4679 -2162.4679 0.058261197 0.084929459 0.062818689 0.027035442 -2162.4679 0 1696200 -2162.4679 -2162.4679 -0.012413727 -0.0065363288 -0.018068667 -0.012636186 -2162.4679 0 1696300 -2162.4679 -2162.4679 -0.01288611 -0.0010806729 -0.042528348 0.0049506894 -2162.4679 0 1696400 -2162.4679 -2162.4679 -0.011969779 -0.021099364 -0.0027067154 -0.012103257 -2162.4679 0 1696500 -2162.4679 -2162.4679 -0.00016470016 -0.013329267 -0.0092231983 0.022058365 -2162.4679 0 1696552 -2162.4679 -2162.4679 0.0031900959 0.0033424066 0.0032444342 0.0029834467 -2162.4679 0 Loop time of 1.50605 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.45508102 -2162.46793729 -2162.46793729 Force two-norm initial, final = 6.7274 2.08712e-05 Force max component initial, final = 6.47864 1.25539e-05 Final line search alpha, max atom move = 1 1.25539e-05 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 74.22 Neigh | 0.20181 | 0.20181 | 0.20181 | 0.0 | 13.40 Comm | 0.05894 | 0.05894 | 0.05894 | 0.0 | 3.91 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Other | | 0.1263 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 244 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696552 -2162.2465 -2162.2465 316.27156 -108.90093 126.56746 931.14814 -2162.2465 0 1696600 -2162.2502 -2162.2502 -20.969099 -16.759507 -133.66686 87.519071 -2162.2502 0 1696700 -2162.2503 -2162.2503 -3.2084982 -4.6670004 -1.8394954 -3.1189987 -2162.2503 0 1696800 -2162.2504 -2162.2504 -0.37555651 -0.54777164 -0.54886288 -0.030035023 -2162.2504 0 1696900 -2162.2504 -2162.2504 0.23711263 0.73804274 0.39695706 -0.42366191 -2162.2504 0 1697000 -2162.2504 -2162.2504 -0.00058964413 0.00024619847 -0.0010357333 -0.00097939756 -2162.2504 0 1697009 -2162.2504 -2162.2504 0.00032566115 -0.0058256396 0.0066967129 0.0001059101 -2162.2504 0 Loop time of 0.783713 on 1 procs for 457 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 = -2162.24645575 -2162.25035981 -2162.25035981 Force two-norm initial, final = 3.61432 3.33873e-05 Force max component initial, final = 3.49725 2.51538e-05 Final line search alpha, max atom move = 1 2.51538e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46046 | 0.46046 | 0.46046 | 0.0 | 58.75 Neigh | 0.23457 | 0.23457 | 0.23457 | 0.0 | 29.93 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 4.49 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.05 Other | | 0.05301 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 284 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697009 -2162.2105 -2162.2105 53.227785 -37.81888 23.331496 174.17074 -2162.2105 0 1697100 -2162.2106 -2162.2106 -1.104542 0.47964188 -3.073913 -0.71935488 -2162.2106 0 1697200 -2162.2106 -2162.2106 0.020015327 0.012430328 0.10492516 -0.057309502 -2162.2106 0 1697300 -2162.2106 -2162.2106 0.039023896 0.15220088 0.18058839 -0.21571758 -2162.2106 0 1697354 -2162.2106 -2162.2106 0.00081832517 -0.0059103035 -0.0049487199 0.013313999 -2162.2106 0 Loop time of 0.480619 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.21046043 -2162.21059892 -2162.21059892 Force two-norm initial, final = 0.686412 6.38206e-05 Force max component initial, final = 0.654215 5.00096e-05 Final line search alpha, max atom move = 1 5.00096e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34991 | 0.34991 | 0.34991 | 0.0 | 72.80 Neigh | 0.071825 | 0.071825 | 0.071825 | 0.0 | 14.94 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 3.93 Output | 5.6505e-05 | 5.6505e-05 | 5.6505e-05 | 0.0 | 0.01 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.06 Other | | 0.03961 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697354 -2162.3473 -2162.3473 -199.19291 76.519422 -82.730573 -591.36758 -2162.3473 0 1697400 -2162.3488 -2162.3488 1.9998551 14.70959 -11.76824 3.0582152 -2162.3488 0 1697500 -2162.3489 -2162.3489 -3.1955418 -7.6032444 15.020316 -17.003697 -2162.3489 0 1697600 -2162.3489 -2162.3489 0.092335544 -0.10590587 0.088112474 0.29480003 -2162.3489 0 1697700 -2162.3489 -2162.3489 -0.16546903 -0.028781312 -0.11149425 -0.35613154 -2162.3489 0 1697800 -2162.3489 -2162.3489 -0.00061942834 0.0085140036 -0.0065005736 -0.003871715 -2162.3489 0 1697834 -2162.3489 -2162.3489 0.0026534842 0.0027668499 0.00032987315 0.0048637297 -2162.3489 0 Loop time of 0.759198 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.34733664 -2162.34885766 -2162.34885766 Force two-norm initial, final = 2.29649 3.60112e-05 Force max component initial, final = 2.22131 1.82693e-05 Final line search alpha, max atom move = 1 1.82693e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48633 | 0.48633 | 0.48633 | 0.0 | 64.06 Neigh | 0.18468 | 0.18468 | 0.18468 | 0.0 | 24.33 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 4.25 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.05541 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 222 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697834 -2162.6567 -2162.6567 -415.68278 215.66686 -176.76356 -1285.9516 -2162.6567 0 1697900 -2162.6641 -2162.6641 -0.015293129 -10.230046 5.8289427 4.3552239 -2162.6641 0 1698000 -2162.6644 -2162.6644 1.5095547 1.4042527 6.5918295 -3.4674179 -2162.6644 0 1698100 -2162.6644 -2162.6644 -0.28137025 -0.3533911 -0.1051263 -0.38559334 -2162.6644 0 1698200 -2162.6644 -2162.6644 -0.10082079 -0.93127405 0.57328985 0.055521822 -2162.6644 0 1698300 -2162.6644 -2162.6644 0.032298467 -0.0004571659 0.049549006 0.047803561 -2162.6644 0 1698400 -2162.6644 -2162.6644 -0.021706192 -0.048516307 0.00091811523 -0.017520383 -2162.6644 0 1698500 -2162.6644 -2162.6644 0.046478343 -0.0017491454 0.048771677 0.092412498 -2162.6644 0 1698600 -2162.6644 -2162.6644 0.0037771687 0.029009194 -0.030013027 0.012335339 -2162.6644 0 1698700 -2162.6644 -2162.6644 6.1768626e-06 -4.3794244e-05 -1.7904472e-06 6.4115279e-05 -2162.6644 0 1698800 -2162.6644 -2162.6644 1.2430071e-06 5.3175007e-07 2.1633567e-06 1.0339146e-06 -2162.6644 0 1698841 -2162.6644 -2162.6644 -8.8121764e-08 -7.8186415e-08 -7.460627e-08 -1.1157261e-07 -2162.6644 0 Loop time of 1.3652 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.65666454 -2162.66439003 -2162.66439003 Force two-norm initial, final = 5.02455 9.08598e-10 Force max component initial, final = 4.83006 4.19072e-10 Final line search alpha, max atom move = 1 4.19072e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 74.60 Neigh | 0.17774 | 0.17774 | 0.17774 | 0.0 | 13.02 Comm | 0.053133 | 0.053133 | 0.053133 | 0.0 | 3.89 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.07 Other | | 0.1148 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698841 -2163.1372 -2163.1372 -659.20576 276.25735 -274.69559 -1979.179 -2163.1372 0 1698900 -2163.1551 -2163.1551 7.4706215 11.159809 65.142255 -53.8902 -2163.1551 0 1699000 -2163.1558 -2163.1558 0.80569916 1.4008463 1.9773178 -0.96106657 -2163.1558 0 1699100 -2163.1558 -2163.1558 -1.4714302 0.050248036 -0.92747284 -3.5370659 -2163.1558 0 1699200 -2163.1558 -2163.1558 3.3535845 1.9343456 3.7346967 4.3917112 -2163.1558 0 1699300 -2163.1558 -2163.1558 -0.14839255 -0.4126162 -0.38544682 0.35288538 -2163.1558 0 1699400 -2163.1558 -2163.1558 0.00034063953 -0.00017736836 0.0025494394 -0.0013501524 -2163.1558 0 1699500 -2163.1558 -2163.1558 -0.048700169 -0.085832512 -0.030819696 -0.029448298 -2163.1558 0 1699600 -2163.1558 -2163.1558 -0.00013981116 -0.00059267525 0.00020278514 -2.9543356e-05 -2163.1558 0 1699615 -2163.1558 -2163.1558 0.0010784968 0.0015038115 0.0010563135 0.00067536545 -2163.1558 0 Loop time of 1.26809 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.13718372 -2163.1557945 -2163.1557945 Force two-norm initial, final = 7.70282 7.36186e-06 Force max component initial, final = 7.43296 5.64646e-06 Final line search alpha, max atom move = 1 5.64646e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79034 | 0.79034 | 0.79034 | 0.0 | 62.33 Neigh | 0.33831 | 0.33831 | 0.33831 | 0.0 | 26.68 Comm | 0.050488 | 0.050488 | 0.050488 | 0.0 | 3.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.08807 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 346 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699615 -2163.786 -2163.786 -869.49267 355.23158 -361.22365 -2602.4859 -2163.786 0 1699700 -2163.8182 -2163.8182 1.7814333 5.0534841 -22.907955 23.198771 -2163.8182 0 1699800 -2163.8191 -2163.8191 -26.749945 -18.80534 -9.729811 -51.714685 -2163.8191 0 1699900 -2163.8191 -2163.8191 -4.1124784 4.0230259 -12.535929 -3.824532 -2163.8191 0 1700000 -2163.8191 -2163.8191 -4.8582342 -8.7541683 -6.2525574 0.43202305 -2163.8191 0 1700100 -2163.8191 -2163.8191 -0.025145327 -0.30573712 -0.00588353 0.23618466 -2163.8191 0 1700200 -2163.8191 -2163.8191 0.13428048 -0.071720057 0.23184064 0.24272085 -2163.8191 0 1700300 -2163.8191 -2163.8191 0.061854425 -0.060660639 0.1777728 0.068451112 -2163.8191 0 1700400 -2163.8191 -2163.8191 0.049713185 0.019133896 0.031386508 0.098619151 -2163.8191 0 1700406 -2163.8191 -2163.8191 0.037003222 0.018159343 0.019043278 0.073807046 -2163.8191 0 Loop time of 1.23926 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.78600005 -2163.81912847 -2163.81912847 Force two-norm initial, final = 10.1263 0.000369898 Force max component initial, final = 9.772 0.00027714 Final line search alpha, max atom move = 1 0.00027714 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79886 | 0.79886 | 0.79886 | 0.0 | 64.46 Neigh | 0.29707 | 0.29707 | 0.29707 | 0.0 | 23.97 Comm | 0.05185 | 0.05185 | 0.05185 | 0.0 | 4.18 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.09055 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 359 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700406 -2164.5928 -2164.5928 -1060.4346 442.27537 -453.06648 -3170.5128 -2164.5928 0 1700500 -2164.6415 -2164.6415 -35.521957 -56.449123 -20.372165 -29.744582 -2164.6415 0 1700600 -2164.6428 -2164.6428 -1.987885 -1.777454 -1.9442668 -2.2419344 -2164.6428 0 1700700 -2164.6428 -2164.6428 -0.98217346 -0.39954885 0.063375363 -2.6103469 -2164.6428 0 1700800 -2164.6428 -2164.6428 -1.5585232 -3.0159873 -1.9229749 0.26339266 -2164.6428 0 1700900 -2164.6428 -2164.6428 0.019879534 0.074741803 -0.69987433 0.68477113 -2164.6428 0 1701000 -2164.6428 -2164.6428 -0.0082813093 -0.16519907 0.12740203 0.01295311 -2164.6428 0 1701100 -2164.6428 -2164.6428 -0.0048114588 0.0067783221 -0.0019329358 -0.019279763 -2164.6428 0 1701200 -2164.6428 -2164.6428 6.6640946e-05 0.0019197497 0.00021850732 -0.0019383342 -2164.6428 0 1701268 -2164.6428 -2164.6428 -1.029752e-05 -4.8993121e-05 7.8600961e-05 -6.0500399e-05 -2164.6428 0 Loop time of 1.33698 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.59283525 -2164.64281022 -2164.64281022 Force two-norm initial, final = 12.3462 4.18402e-07 Force max component initial, final = 11.9019 2.94986e-07 Final line search alpha, max atom move = 1 2.94986e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87262 | 0.87262 | 0.87262 | 0.0 | 65.27 Neigh | 0.30626 | 0.30626 | 0.30626 | 0.0 | 22.91 Comm | 0.055938 | 0.055938 | 0.055938 | 0.0 | 4.18 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1012 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 368 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701268 -2165.534 -2165.534 -1210.956 529.50864 -553.46043 -3608.9162 -2165.534 0 1701300 -2165.5935 -2165.5935 -13.264561 4.3021107 -23.206323 -20.889471 -2165.5935 0 1701400 -2165.5999 -2165.5999 -141.73011 -55.438644 -412.37429 42.622588 -2165.5999 0 1701500 -2165.6 -2165.6 9.5999804 9.5286719 10.301899 8.9693703 -2165.6 0 1701600 -2165.6001 -2165.6001 3.0961499 -1.1516941 9.3749919 1.0651519 -2165.6001 0 1701700 -2165.6001 -2165.6001 0.0010318827 -0.032401879 0.0098494746 0.025648053 -2165.6001 0 1701800 -2165.6001 -2165.6001 0.003549235 0.012461005 0.0095893024 -0.011402603 -2165.6001 0 1701900 -2165.6001 -2165.6001 0.00066479909 0.00023850502 0.0035543326 -0.0017984403 -2165.6001 0 1702000 -2165.6001 -2165.6001 -0.00061134846 -0.00066056919 -0.00068719793 -0.00048627826 -2165.6001 0 1702100 -2165.6001 -2165.6001 -1.5128407e-06 4.5404061e-05 -3.0392938e-05 -1.9549645e-05 -2165.6001 0 1702200 -2165.6001 -2165.6001 -4.3272425e-08 -5.0023359e-08 -1.1800042e-07 3.8206509e-08 -2165.6001 0 1702203 -2165.6001 -2165.6001 -3.7688823e-08 -1.8389123e-07 1.0128598e-07 -3.0461217e-08 -2165.6001 0 Loop time of 1.37536 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.53397725 -2165.60005305 -2165.60005305 Force two-norm initial, final = 14.0862 9.75069e-10 Force max component initial, final = 13.5436 6.89815e-10 Final line search alpha, max atom move = 1 6.89815e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94529 | 0.94529 | 0.94529 | 0.0 | 68.73 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 19.31 Comm | 0.056117 | 0.056117 | 0.056117 | 0.0 | 4.08 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.1073 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 318 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702203 -2166.5632 -2166.5632 -1331.6071 559.51678 -647.06013 -3907.278 -2166.5632 0 1702300 -2166.6396 -2166.6396 20.227119 40.169775 3.0458672 17.465715 -2166.6396 0 1702400 -2166.6403 -2166.6403 -1.5227676 3.1809059 -4.8322527 -2.9169561 -2166.6403 0 1702500 -2166.6403 -2166.6403 -0.10795991 3.3917401 0.12527806 -3.8408979 -2166.6403 0 1702600 -2166.6403 -2166.6403 0.19194399 1.6728327 -0.046433544 -1.0505672 -2166.6403 0 1702700 -2166.6403 -2166.6403 0.20735256 -0.97308231 0.56681827 1.0283217 -2166.6403 0 1702780 -2166.6403 -2166.6403 -0.00092800064 -0.0081042822 0.0025140086 0.0028062717 -2166.6403 0 Loop time of 0.985906 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.56320407 -2166.64030542 -2166.64030542 Force two-norm initial, final = 15.2627 5.08125e-05 Force max component initial, final = 14.6584 3.0389e-05 Final line search alpha, max atom move = 1 3.0389e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 59.24 Neigh | 0.29017 | 0.29017 | 0.29017 | 0.0 | 29.43 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 4.44 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.06732 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48431 ave 48431 max 48431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48431 Ave neighs/atom = 417.509 Neighbor list builds = 348 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702780 -2167.5946 -2167.5946 -1271.5587 628.54397 -693.5873 -3749.6329 -2167.5946 0 1702800 -2167.6571 -2167.6571 -205.74292 205.07882 -588.914 -233.39357 -2167.6571 0 1702900 -2167.6671 -2167.6671 1.5627411 31.647917 -31.117589 4.1578952 -2167.6671 0 1703000 -2167.6683 -2167.6683 47.690625 5.4649139 70.515671 67.091292 -2167.6683 0 1703100 -2167.6685 -2167.6685 3.6891405 -7.0077092 14.923552 3.1515783 -2167.6685 0 1703200 -2167.6685 -2167.6685 0.043179474 0.22475991 -0.22242589 0.1272044 -2167.6685 0 1703300 -2167.6685 -2167.6685 0.08949899 -0.052046979 0.30260552 0.01793843 -2167.6685 0 1703400 -2167.6685 -2167.6685 -0.014901148 -0.01823684 -0.0076920068 -0.018774597 -2167.6685 0 1703500 -2167.6685 -2167.6685 0.0076134891 0.0095641828 0.003369571 0.0099067135 -2167.6685 0 1703600 -2167.6685 -2167.6685 -0.00071689555 0.0019550641 -0.0020266455 -0.0020791053 -2167.6685 0 1703700 -2167.6685 -2167.6685 -4.5012444e-06 -4.7985127e-06 -5.7266049e-06 -2.9786156e-06 -2167.6685 0 1703800 -2167.6685 -2167.6685 -2.678799e-07 -6.5783822e-07 7.2611886e-07 -8.7192034e-07 -2167.6685 0 1703874 -2167.6685 -2167.6685 -8.113862e-07 -1.8404952e-06 -1.8326958e-07 -4.1039385e-07 -2167.6685 0 Loop time of 1.69106 on 1 procs for 1094 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.59461306 -2167.66847131 -2167.66847131 Force two-norm initial, final = 14.7515 7.12977e-09 Force max component initial, final = 14.0619 6.89881e-09 Final line search alpha, max atom move = 1 6.89881e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 65.50 Neigh | 0.38423 | 0.38423 | 0.38423 | 0.0 | 22.72 Comm | 0.07203 | 0.07203 | 0.07203 | 0.0 | 4.26 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.126 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 462 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703874 -2168.4858 -2168.4858 -1098.6424 633.40445 -710.68643 -3218.6453 -2168.4858 0 1703900 -2168.5332 -2168.5332 177.08964 332.86486 212.14891 -13.744848 -2168.5332 0 1704000 -2168.5392 -2168.5392 -15.978674 -55.60194 33.99945 -26.333532 -2168.5392 0 1704100 -2168.5395 -2168.5395 -3.2400511 -0.43994233 -1.3373357 -7.9428751 -2168.5395 0 1704200 -2168.5395 -2168.5395 -2.3258781 -3.2110032 -1.1132446 -2.6533866 -2168.5395 0 1704300 -2168.5395 -2168.5395 0.23415647 0.34121311 -0.037784423 0.39904072 -2168.5395 0 1704400 -2168.5395 -2168.5395 0.26245136 0.29752613 -0.052682543 0.54251051 -2168.5395 0 1704500 -2168.5395 -2168.5395 0.069806282 0.12609722 0.16397271 -0.080651076 -2168.5395 0 1704551 -2168.5395 -2168.5395 0.14306268 0.1307611 0.32625198 -0.027825054 -2168.5395 0 Loop time of 1.09977 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.48584214 -2168.53954945 -2168.53954945 Force two-norm initial, final = 12.8009 0.001445 Force max component initial, final = 12.0665 0.00122288 Final line search alpha, max atom move = 1 0.00122288 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68527 | 0.68527 | 0.68527 | 0.0 | 62.31 Neigh | 0.28825 | 0.28825 | 0.28825 | 0.0 | 26.21 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 4.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.07831 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 346 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704551 -2169.0476 -2169.0476 -657.1558 643.57525 -652.07863 -1962.964 -2169.0476 0 1704600 -2169.0667 -2169.0667 -0.13229978 -27.540587 -1.11041 28.254098 -2169.0667 0 1704700 -2169.068 -2169.068 4.0485298 8.6470213 0.51802198 2.980546 -2169.068 0 1704800 -2169.068 -2169.068 3.2744505 1.1274029 1.1923231 7.5036253 -2169.068 0 1704900 -2169.068 -2169.068 -0.59075403 0.84390231 -1.842397 -0.7737674 -2169.068 0 1705000 -2169.068 -2169.068 0.90037356 0.47937845 1.6679759 0.55376632 -2169.068 0 1705100 -2169.068 -2169.068 -0.12983769 -0.086404193 -0.65953509 0.35642621 -2169.068 0 1705200 -2169.068 -2169.068 -0.10523521 -0.29548636 0.10196669 -0.12218597 -2169.068 0 1705300 -2169.068 -2169.068 0.22780011 0.45733315 0.38487295 -0.15880578 -2169.068 0 1705345 -2169.068 -2169.068 -0.043597865 -0.120808 0.058843761 -0.068829358 -2169.068 0 Loop time of 1.18681 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.04763451 -2169.067999 -2169.067999 Force two-norm initial, final = 8.25009 0.000725637 Force max component initial, final = 7.35692 0.000452626 Final line search alpha, max atom move = 1 0.000452626 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8045 | 0.8045 | 0.8045 | 0.0 | 67.79 Neigh | 0.24118 | 0.24118 | 0.24118 | 0.0 | 20.32 Comm | 0.048967 | 0.048967 | 0.048967 | 0.0 | 4.13 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.09131 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48436 ave 48436 max 48436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48436 Ave neighs/atom = 417.552 Neighbor list builds = 290 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705345 -2169.086 -2169.086 -21.584343 580.16329 -534.97779 -109.93852 -2169.086 0 1705400 -2169.0863 -2169.0863 1.410538 1.1245931 2.7220602 0.38496063 -2169.0863 0 1705500 -2169.0863 -2169.0863 1.584108 2.8963004 -1.6646473 3.520671 -2169.0863 0 1705600 -2169.0863 -2169.0863 -0.021069361 -0.16496443 0.0679636 0.033792752 -2169.0863 0 1705700 -2169.0863 -2169.0863 0.015415506 -0.003229325 0.041160948 0.0083148966 -2169.0863 0 1705800 -2169.0863 -2169.0863 0.00027266544 0.00071859653 -0.0011508206 0.0012502203 -2169.0863 0 1705900 -2169.0863 -2169.0863 0.00022259422 0.00076837013 5.2585264e-05 -0.00015317273 -2169.0863 0 1705905 -2169.0863 -2169.0863 -0.00013004116 0.00050251517 -0.00028654769 -0.00060609098 -2169.0863 0 Loop time of 0.77739 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.08599449 -2169.08625583 -2169.08625583 Force two-norm initial, final = 2.98687 3.53813e-06 Force max component initial, final = 2.17402 2.2712e-06 Final line search alpha, max atom move = 1 2.2712e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56932 | 0.56932 | 0.56932 | 0.0 | 73.23 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 14.66 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 3.89 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.06 Other | | 0.06323 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705905 -2168.5159 -2168.5159 760.11684 476.44111 -336.44231 2140.3517 -2168.5159 0 1706000 -2168.537 -2168.537 0.66230886 5.1255795 -1.5285694 -1.6100835 -2168.537 0 1706100 -2168.5374 -2168.5374 -0.4032071 -0.26730301 -3.1751615 2.2328433 -2168.5374 0 1706200 -2168.5374 -2168.5374 1.1462832 1.7228136 2.2650519 -0.54901577 -2168.5374 0 1706300 -2168.5374 -2168.5374 -0.52144246 -0.88495546 -0.21160488 -0.46776704 -2168.5374 0 1706400 -2168.5374 -2168.5374 0.37652923 0.20881307 0.89714596 0.023628666 -2168.5374 0 1706500 -2168.5374 -2168.5374 0.3458773 0.43733235 0.31856427 0.28173528 -2168.5374 0 1706591 -2168.5374 -2168.5374 -0.04247312 -0.053677019 -0.035298044 -0.038444297 -2168.5374 0 Loop time of 1.08162 on 1 procs for 686 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 = -2168.51588764 -2168.53737383 -2168.53737383 Force two-norm initial, final = 8.46392 0.000296866 Force max component initial, final = 8.0204 0.000201173 Final line search alpha, max atom move = 1 0.000201173 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 64.13 Neigh | 0.26316 | 0.26316 | 0.26316 | 0.0 | 24.33 Comm | 0.045611 | 0.045611 | 0.045611 | 0.0 | 4.22 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.07843 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 318 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706591 -2167.4344 -2167.4344 1457.0226 293.91084 -107.47921 4184.6361 -2167.4344 0 1706600 -2167.4883 -2167.4883 92.034568 255.20368 397.39821 -376.49819 -2167.4883 0 1706700 -2167.5124 -2167.5124 -5.8230406 -9.0539029 -18.482026 10.066808 -2167.5124 0 1706800 -2167.5128 -2167.5128 108.24646 161.12991 87.930139 75.679324 -2167.5128 0 1706900 -2167.5129 -2167.5129 -0.21214458 0.77144543 0.49438735 -1.9022665 -2167.5129 0 1707000 -2167.5129 -2167.5129 -5.1199436 2.0763166 -2.7782723 -14.657875 -2167.5129 0 1707100 -2167.5129 -2167.5129 0.28236504 0.2716452 -0.021935471 0.59738538 -2167.5129 0 1707200 -2167.5129 -2167.5129 0.1235498 0.30682036 -0.0012240338 0.06505307 -2167.5129 0 1707300 -2167.5129 -2167.5129 0.21119437 0.15652129 -0.54597688 1.0230387 -2167.5129 0 1707400 -2167.5129 -2167.5129 -0.045083502 -0.058329037 -0.06470921 -0.012212258 -2167.5129 0 1707500 -2167.5129 -2167.5129 -0.082385197 -0.12018521 -0.037600094 -0.089370286 -2167.5129 0 1707504 -2167.5129 -2167.5129 0.0092381481 -0.061598258 0.086829853 0.0024828491 -2167.5129 0 Loop time of 1.38646 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.43436109 -2167.51286659 -2167.51286659 Force two-norm initial, final = 16.0342 0.000405767 Force max component initial, final = 15.6835 0.000325534 Final line search alpha, max atom move = 1 0.000325534 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92375 | 0.92375 | 0.92375 | 0.0 | 66.63 Neigh | 0.29929 | 0.29929 | 0.29929 | 0.0 | 21.59 Comm | 0.057366 | 0.057366 | 0.057366 | 0.0 | 4.14 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.105 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 360 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707504 -2166.064 -2166.064 1921.0551 55.971128 66.632346 5640.5618 -2166.064 0 1707600 -2166.1972 -2166.1972 -16.294694 10.631082 24.145053 -83.660218 -2166.1972 0 1707700 -2166.199 -2166.199 67.113316 -54.566492 -46.023335 301.92977 -2166.199 0 1707800 -2166.1992 -2166.1992 5.5890359 2.2334542 17.501348 -2.9676942 -2166.1992 0 1707900 -2166.1992 -2166.1992 0.31087501 0.37311922 0.36299713 0.19650868 -2166.1992 0 1708000 -2166.1992 -2166.1992 -0.041093408 -0.04007098 -0.032949696 -0.050259548 -2166.1992 0 1708008 -2166.1992 -2166.1992 -0.14324401 -0.13031483 -0.17807782 -0.12133937 -2166.1992 0 Loop time of 0.919231 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.06399574 -2166.1992276 -2166.1992276 Force two-norm initial, final = 21.5528 0.000966301 Force max component initial, final = 21.1471 0.000667905 Final line search alpha, max atom move = 1 0.000667905 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50807 | 0.50807 | 0.50807 | 0.0 | 55.27 Neigh | 0.31164 | 0.31164 | 0.31164 | 0.0 | 33.90 Comm | 0.040257 | 0.040257 | 0.040257 | 0.0 | 4.38 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.05 Other | | 0.05873 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 348 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708008 -2164.6199 -2164.6199 2098.4438 -136.25357 165.24863 6266.3364 -2164.6199 0 1708100 -2164.779 -2164.779 17.601539 11.923394 45.670486 -4.7892618 -2164.779 0 1708200 -2164.7822 -2164.7822 -20.594221 1.6093173 5.1597891 -68.551768 -2164.7822 0 1708300 -2164.7822 -2164.7822 -0.036121668 -0.22475362 0.6363901 -0.52000149 -2164.7822 0 1708400 -2164.7822 -2164.7822 0.71665826 0.28905743 1.8051694 0.055747962 -2164.7822 0 1708500 -2164.7822 -2164.7822 -1.879208 -4.3164156 3.1832911 -4.5044996 -2164.7822 0 1708600 -2164.7822 -2164.7822 -4.9235517 1.9685045 -8.2575793 -8.4815804 -2164.7822 0 1708700 -2164.7822 -2164.7822 0.65630753 0.67426861 0.75740827 0.53724571 -2164.7822 0 1708800 -2164.7822 -2164.7822 0.017513183 0.027067002 -0.0049509356 0.030423484 -2164.7822 0 1708820 -2164.7822 -2164.7822 0.0074669232 0.01218324 0.012939247 -0.0027217177 -2164.7822 0 Loop time of 1.37314 on 1 procs for 812 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 = -2164.61993694 -2164.78224478 -2164.78224478 Force two-norm initial, final = 23.9585 8.9991e-05 Force max component initial, final = 23.5037 4.85533e-05 Final line search alpha, max atom move = 1 4.85533e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82247 | 0.82247 | 0.82247 | 0.0 | 59.90 Neigh | 0.39492 | 0.39492 | 0.39492 | 0.0 | 28.76 Comm | 0.060386 | 0.060386 | 0.060386 | 0.0 | 4.40 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.09445 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 476 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708820 -2163.2351 -2163.2351 2087.6759 -251.10386 212.43253 6301.699 -2163.2351 0 1708900 -2163.3918 -2163.3918 -77.69177 -57.763418 60.548582 -235.86047 -2163.3918 0 1709000 -2163.3954 -2163.3954 45.290779 10.925223 80.15244 44.794672 -2163.3954 0 1709100 -2163.3956 -2163.3956 -0.79575756 -1.4399709 0.38385519 -1.331157 -2163.3956 0 1709200 -2163.3957 -2163.3957 10.885437 14.050727 8.3217128 10.283872 -2163.3957 0 1709300 -2163.3957 -2163.3957 0.034724133 0.36918423 2.7785578 -3.0435696 -2163.3957 0 1709400 -2163.3957 -2163.3957 -0.084175414 -0.15291792 -0.049343676 -0.050264643 -2163.3957 0 1709455 -2163.3957 -2163.3957 0.0067681484 0.018701312 0.0021671509 -0.00056401704 -2163.3957 0 Loop time of 1.09872 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.23507854 -2163.39566765 -2163.39566765 Force two-norm initial, final = 24.1107 0.000120138 Force max component initial, final = 23.6479 7.02223e-05 Final line search alpha, max atom move = 1 7.02223e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64154 | 0.64154 | 0.64154 | 0.0 | 58.39 Neigh | 0.33382 | 0.33382 | 0.33382 | 0.0 | 30.38 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 4.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.07367 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 406 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709455 -2161.9806 -2161.9806 1936.7617 -327.77934 229.62321 5908.4412 -2161.9806 0 1709500 -2162.1128 -2162.1128 -4.8192831 -691.18569 -49.589549 726.31738 -2162.1128 0 1709600 -2162.1204 -2162.1204 -25.392531 -38.418241 -9.6418691 -28.117483 -2162.1204 0 1709700 -2162.1209 -2162.1209 -2.248736 -1.8320552 1.6796067 -6.5937594 -2162.1209 0 1709800 -2162.1209 -2162.1209 0.57736162 1.2434377 -0.034284395 0.52293157 -2162.1209 0 1709900 -2162.1209 -2162.1209 1.2595456 -0.30445311 3.0751221 1.0079677 -2162.1209 0 1710000 -2162.1209 -2162.1209 0.68547193 0.90021751 0.98454195 0.17165633 -2162.1209 0 1710100 -2162.1209 -2162.1209 0.038476092 0.019439654 0.085938397 0.010050225 -2162.1209 0 1710200 -2162.1209 -2162.1209 -0.033990941 -0.035793891 -0.04933 -0.016848931 -2162.1209 0 1710300 -2162.1209 -2162.1209 0.035064037 0.038780656 0.049836542 0.016574912 -2162.1209 0 1710400 -2162.1209 -2162.1209 0.0083416008 -0.0038272761 0.011202604 0.017649474 -2162.1209 0 1710500 -2162.1209 -2162.1209 0.0020400508 -0.015889706 0.0068355911 0.015174267 -2162.1209 0 1710600 -2162.1209 -2162.1209 -0.00078292289 -0.0014359855 -0.00023230146 -0.00068048167 -2162.1209 0 1710700 -2162.1209 -2162.1209 -5.208836e-05 -6.3660226e-05 -3.3788618e-05 -5.8816236e-05 -2162.1209 0 1710708 -2162.1209 -2162.1209 -1.6175021e-05 -9.9112913e-06 -1.2918202e-05 -2.5695571e-05 -2162.1209 0 Loop time of 1.85781 on 1 procs for 1253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.98055132 -2162.1208873 -2162.1208873 Force two-norm initial, final = 22.6266 1.99724e-07 Force max component initial, final = 22.1834 9.64714e-08 Final line search alpha, max atom move = 1 9.64714e-08 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 68.09 Neigh | 0.37132 | 0.37132 | 0.37132 | 0.0 | 19.99 Comm | 0.076493 | 0.076493 | 0.076493 | 0.0 | 4.12 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.06 Other | | 0.1436 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 451 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710708 -2160.8906 -2160.8906 1716.2313 -356.71355 202.83957 5302.5678 -2160.8906 0 1710800 -2161 -2161 24.535379 -38.98044 -31.25798 143.84456 -2161 0 1710900 -2161.0023 -2161.0023 -14.566245 -5.2104182 -42.533293 4.044976 -2161.0023 0 1711000 -2161.0024 -2161.0024 0.99133823 0.65693043 2.0702275 0.24685677 -2161.0024 0 1711100 -2161.0024 -2161.0024 -5.2198855 -9.8383885 5.0123423 -10.83361 -2161.0024 0 1711200 -2161.0024 -2161.0024 0.11924883 -0.1928466 0.93276944 -0.38217636 -2161.0024 0 1711300 -2161.0024 -2161.0024 -1.49932 -0.67097012 -1.5924528 -2.2345371 -2161.0024 0 1711400 -2161.0024 -2161.0024 -0.0099553667 -0.12718111 0.036047726 0.061267282 -2161.0024 0 1711500 -2161.0024 -2161.0024 0.0025972986 -0.0023808482 0.012685023 -0.0025122795 -2161.0024 0 1711600 -2161.0024 -2161.0024 -0.0029635243 -0.021701853 0.0071215374 0.0056897423 -2161.0024 0 1711615 -2161.0024 -2161.0024 0.010528854 0.047055121 0.016285238 -0.031753798 -2161.0024 0 Loop time of 1.44975 on 1 procs for 907 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 = -2160.89063038 -2161.00239543 -2161.00239543 Force two-norm initial, final = 20.3166 0.000238203 Force max component initial, final = 19.9184 0.000176848 Final line search alpha, max atom move = 1 0.000176848 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91455 | 0.91455 | 0.91455 | 0.0 | 63.08 Neigh | 0.36722 | 0.36722 | 0.36722 | 0.0 | 25.33 Comm | 0.062196 | 0.062196 | 0.062196 | 0.0 | 4.29 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1048 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 446 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711615 -2159.9735 -2159.9735 1427.6903 -379.44187 179.89872 4482.6141 -2159.9735 0 1711700 -2160.054 -2160.054 -74.526775 -149.95014 49.393328 -123.02351 -2160.054 0 1711800 -2160.055 -2160.055 -11.253426 -11.601506 -28.829131 6.6703596 -2160.055 0 1711900 -2160.055 -2160.055 -6.8897072 -8.4928054 6.2711448 -18.447461 -2160.055 0 1712000 -2160.0551 -2160.0551 -1.2981846 -3.7388438 -1.769906 1.6141959 -2160.0551 0 1712100 -2160.0551 -2160.0551 -5.0776906 0.59974702 -3.8833361 -11.949483 -2160.0551 0 1712200 -2160.0551 -2160.0551 -0.018381642 -0.029838862 -0.75560301 0.73029695 -2160.0551 0 1712300 -2160.0551 -2160.0551 0.37443362 -0.41820019 1.5883407 -0.046839627 -2160.0551 0 1712400 -2160.0551 -2160.0551 0.039824036 -0.076722536 0.19857562 -0.0023809751 -2160.0551 0 1712445 -2160.0551 -2160.0551 -0.039470089 0.0047239797 0.021234147 -0.14436839 -2160.0551 0 Loop time of 1.44521 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.97354156 -2160.05508005 -2160.05508005 Force two-norm initial, final = 17.2055 0.000573545 Force max component initial, final = 16.8459 0.000542538 Final line search alpha, max atom move = 1 0.000542538 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83533 | 0.83533 | 0.83533 | 0.0 | 57.80 Neigh | 0.44892 | 0.44892 | 0.44892 | 0.0 | 31.06 Comm | 0.064287 | 0.064287 | 0.064287 | 0.0 | 4.45 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.05 Other | | 0.0958 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 546 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712445 -2159.2262 -2159.2262 1165.1047 -341.39924 159.46065 3677.2526 -2159.2262 0 1712500 -2159.279 -2159.279 61.587015 133.39001 35.914308 15.456728 -2159.279 0 1712600 -2159.2815 -2159.2815 -39.054832 29.86446 -84.25006 -62.778897 -2159.2815 0 1712700 -2159.2815 -2159.2815 -4.3661452 1.3331615 -5.1467527 -9.2848443 -2159.2815 0 1712800 -2159.2816 -2159.2816 -5.5506307 -7.1429375 7.121643 -16.630598 -2159.2816 0 1712900 -2159.2816 -2159.2816 -4.8175359 -1.9036701 -1.0411109 -11.507827 -2159.2816 0 1713000 -2159.2816 -2159.2816 -0.05677268 -0.14574194 0.49313115 -0.51770725 -2159.2816 0 1713098 -2159.2816 -2159.2816 -0.0060945748 0.014768193 -0.032593837 -0.00045808075 -2159.2816 0 Loop time of 1.12502 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.22617493 -2159.28155861 -2159.28155861 Force two-norm initial, final = 14.1273 0.000161442 Force max component initial, final = 13.8247 0.000122572 Final line search alpha, max atom move = 1 0.000122572 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65678 | 0.65678 | 0.65678 | 0.0 | 58.38 Neigh | 0.34216 | 0.34216 | 0.34216 | 0.0 | 30.41 Comm | 0.04984 | 0.04984 | 0.04984 | 0.0 | 4.43 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.07555 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 418 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713098 -2158.6446 -2158.6446 915.57664 -258.19649 119.67621 2885.2502 -2158.6446 0 1713100 -2158.6466 -2158.6466 -38.132419 99.850628 96.937406 -311.18529 -2158.6466 0 1713200 -2158.6781 -2158.6781 -92.990173 -176.76875 78.186932 -180.3887 -2158.6781 0 1713300 -2158.6788 -2158.6788 11.887952 7.9587389 10.411 17.294117 -2158.6788 0 1713400 -2158.6788 -2158.6788 -0.47601589 -0.4117675 -0.20568998 -0.81059019 -2158.6788 0 1713500 -2158.6788 -2158.6788 0.28488349 0.35534427 0.25835247 0.24095373 -2158.6788 0 1713600 -2158.6788 -2158.6788 0.10044024 0.10486302 0.085923845 0.11053387 -2158.6788 0 1713700 -2158.6788 -2158.6788 -0.0024593518 0.045357494 0.060444111 -0.11317966 -2158.6788 0 1713800 -2158.6788 -2158.6788 0.012757561 0.01518529 0.017220743 0.005866649 -2158.6788 0 1713900 -2158.6788 -2158.6788 -3.3824587e-05 -0.00080720457 0.00079705758 -9.1326771e-05 -2158.6788 0 1714000 -2158.6788 -2158.6788 0.00050647591 0.00054663324 0.00041702116 0.00055577334 -2158.6788 0 1714100 -2158.6788 -2158.6788 1.9913026e-05 2.0579262e-05 1.7871461e-05 2.1288355e-05 -2158.6788 0 1714200 -2158.6788 -2158.6788 -1.4780023e-06 -1.1316398e-06 -1.685444e-06 -1.616923e-06 -2158.6788 0 1714246 -2158.6788 -2158.6788 -4.2893302e-09 -1.8485209e-08 6.0998487e-08 -5.5381268e-08 -2158.6788 0 Loop time of 1.57699 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.64456911 -2158.67883878 -2158.67883878 Force two-norm initial, final = 11.0795 4.02231e-10 Force max component initial, final = 10.8507 2.29453e-10 Final line search alpha, max atom move = 1 2.29453e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 73.19 Neigh | 0.23015 | 0.23015 | 0.23015 | 0.0 | 14.59 Comm | 0.061541 | 0.061541 | 0.061541 | 0.0 | 3.90 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1298 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 281 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714246 -2158.2249 -2158.2249 640.50774 -229.7639 76.747975 2074.5391 -2158.2249 0 1714300 -2158.2419 -2158.2419 29.31064 47.497405 34.544452 5.8900641 -2158.2419 0 1714400 -2158.2429 -2158.2429 1.604583 3.1075228 30.18707 -28.480843 -2158.2429 0 1714500 -2158.2429 -2158.2429 -13.329473 -18.169891 -16.532164 -5.2863641 -2158.2429 0 1714600 -2158.2429 -2158.2429 -0.13748407 0.25051676 0.76263946 -1.4256084 -2158.2429 0 1714688 -2158.2429 -2158.2429 0.17020914 0.002178009 0.18688151 0.32156789 -2158.2429 0 Loop time of 0.843205 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.22492322 -2158.24293648 -2158.24293648 Force two-norm initial, final = 7.98231 0.00156921 Force max component initial, final = 7.80385 0.00120965 Final line search alpha, max atom move = 1 0.00120965 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4444 | 0.4444 | 0.4444 | 0.0 | 52.70 Neigh | 0.30693 | 0.30693 | 0.30693 | 0.0 | 36.40 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 4.66 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.04 Other | | 0.05215 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 370 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714688 -2157.962 -2157.962 403.1749 -143.82816 53.379771 1299.9731 -2157.962 0 1714700 -2157.9677 -2157.9677 -100.64411 -132.02842 -127.77272 -42.131186 -2157.9677 0 1714800 -2157.9691 -2157.9691 3.1756397 3.6643159 -0.072726199 5.9353294 -2157.9691 0 1714900 -2157.9691 -2157.9691 -0.024815156 -0.77571421 0.032037858 0.66923089 -2157.9691 0 1715000 -2157.9691 -2157.9691 -0.033812285 -0.32047879 0.21813883 0.00090310068 -2157.9691 0 1715100 -2157.9691 -2157.9691 -0.23876741 -0.60640006 -0.033079588 -0.076822594 -2157.9691 0 1715200 -2157.9691 -2157.9691 0.00044106592 -0.00039847037 -0.0022147244 0.0039363925 -2157.9691 0 1715300 -2157.9691 -2157.9691 -0.0012877786 -0.00057890411 -0.00037024142 -0.0029141903 -2157.9691 0 1715400 -2157.9691 -2157.9691 2.7270786e-06 -4.5586923e-05 5.0858911e-05 2.9092468e-06 -2157.9691 0 1715473 -2157.9691 -2157.9691 -4.6049141e-08 -7.3873851e-10 -6.8678418e-08 -6.8730268e-08 -2157.9691 0 Loop time of 1.12146 on 1 procs for 785 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 = -2157.96198142 -2157.96914088 -2157.96914088 Force two-norm initial, final = 5.00247 5.21957e-10 Force max component initial, final = 4.89107 2.58593e-10 Final line search alpha, max atom move = 1 2.58593e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7919 | 0.7919 | 0.7919 | 0.0 | 70.61 Neigh | 0.19361 | 0.19361 | 0.19361 | 0.0 | 17.26 Comm | 0.045265 | 0.045265 | 0.045265 | 0.0 | 4.04 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.08985 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 234 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715473 -2157.8535 -2157.8535 197.11101 -10.097936 32.691359 568.73962 -2157.8535 0 1715500 -2157.8546 -2157.8546 15.117538 40.435911 14.721276 -9.8045735 -2157.8546 0 1715600 -2157.8548 -2157.8548 1.0352332 -3.2985968 -10.950238 17.354534 -2157.8548 0 1715700 -2157.8548 -2157.8548 1.3029898 2.8003845 1.0064648 0.10212016 -2157.8548 0 1715800 -2157.8548 -2157.8548 -0.15290255 0.78119698 -0.75006363 -0.48984099 -2157.8548 0 1715900 -2157.8548 -2157.8548 -0.1798493 -0.26470121 -0.16802196 -0.10682474 -2157.8548 0 1716000 -2157.8548 -2157.8548 0.065016654 0.16130679 -0.066083261 0.09982643 -2157.8548 0 1716038 -2157.8548 -2157.8548 0.025997176 -0.0034971689 0.11919866 -0.037709966 -2157.8548 0 Loop time of 0.883665 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.85347754 -2157.85479604 -2157.85479604 Force two-norm initial, final = 2.17526 0.000510342 Force max component initial, final = 2.14011 0.000448556 Final line search alpha, max atom move = 1 0.000448556 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57048 | 0.57048 | 0.57048 | 0.0 | 64.56 Neigh | 0.20959 | 0.20959 | 0.20959 | 0.0 | 23.72 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 4.24 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.06 Other | | 0.06547 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 256 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716038 -2157.8982 -2157.8982 -71.555603 11.60863 -12.583214 -213.69223 -2157.8982 0 1716100 -2157.8984 -2157.8984 -1.4071505 2.9304887 -1.1142004 -6.0377399 -2157.8984 0 1716200 -2157.8984 -2157.8984 -2.0297868 -3.2675821 -2.4369767 -0.38480159 -2157.8984 0 1716300 -2157.8984 -2157.8984 0.046862987 0.52637365 0.41605869 -0.80184338 -2157.8984 0 1716400 -2157.8984 -2157.8984 -0.089142173 -0.061527098 -0.13637691 -0.069522508 -2157.8984 0 1716500 -2157.8984 -2157.8984 -0.011758889 0.020245114 0.02308528 -0.078607061 -2157.8984 0 1716600 -2157.8984 -2157.8984 0.059971552 0.031000786 0.036906266 0.1120076 -2157.8984 0 1716667 -2157.8984 -2157.8984 -0.030861631 -0.0037019111 -0.023426869 -0.065456114 -2157.8984 0 Loop time of 0.869744 on 1 procs for 629 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 = -2157.89822093 -2157.89840139 -2157.89840139 Force two-norm initial, final = 0.817727 0.000282196 Force max component initial, final = 0.804148 0.000246318 Final line search alpha, max atom move = 1 0.000246318 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63568 | 0.63568 | 0.63568 | 0.0 | 73.09 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 14.63 Comm | 0.034436 | 0.034436 | 0.034436 | 0.0 | 3.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.07174 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716667 -2158.0965 -2158.0965 -278.51191 102.23715 -27.075252 -910.69762 -2158.0965 0 1716700 -2158.0997 -2158.0997 97.754603 193.78441 107.0615 -7.5820949 -2158.0997 0 1716800 -2158.1001 -2158.1001 -23.549517 -7.5263382 -0.45762297 -62.664589 -2158.1001 0 1716900 -2158.1002 -2158.1002 0.24470971 -1.6629162 7.1267871 -4.7297418 -2158.1002 0 1717000 -2158.1002 -2158.1002 -2.3923101 1.6595991 -1.4528241 -7.3837053 -2158.1002 0 1717100 -2158.1002 -2158.1002 -0.72411199 0.64592103 0.25167617 -3.0699332 -2158.1002 0 1717200 -2158.1002 -2158.1002 0.56249069 0.26722776 -0.062141819 1.4823861 -2158.1002 0 1717300 -2158.1002 -2158.1002 -0.0049010756 -0.0061932785 -0.092584813 0.084074864 -2158.1002 0 1717349 -2158.1002 -2158.1002 0.010932533 0.112799 0.016340859 -0.096342262 -2158.1002 0 Loop time of 1.0989 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.0964674 -2158.10019141 -2158.10019141 Force two-norm initial, final = 3.50435 0.00058922 Force max component initial, final = 3.42698 0.000424425 Final line search alpha, max atom move = 1 0.000424425 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68894 | 0.68894 | 0.68894 | 0.0 | 62.69 Neigh | 0.28219 | 0.28219 | 0.28219 | 0.0 | 25.68 Comm | 0.047699 | 0.047699 | 0.047699 | 0.0 | 4.34 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.07933 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 344 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717349 -2158.4502 -2158.4502 -499.58604 177.21624 -59.887433 -1616.0869 -2158.4502 0 1717400 -2158.4613 -2158.4613 -34.984215 -52.900325 -14.800429 -37.251892 -2158.4613 0 1717500 -2158.462 -2158.462 -14.429986 -17.808347 -8.5727422 -16.908869 -2158.462 0 1717600 -2158.4621 -2158.4621 3.4894228 2.4321655 -2.6048529 10.640956 -2158.4621 0 1717700 -2158.4621 -2158.4621 0.46279875 0.73570693 0.10568481 0.54700451 -2158.4621 0 1717800 -2158.4621 -2158.4621 -0.98876249 -0.32116943 -1.2825735 -1.3625446 -2158.4621 0 1717900 -2158.4621 -2158.4621 0.017975219 0.027392765 0.029024163 -0.0024912702 -2158.4621 0 1718000 -2158.4621 -2158.4621 0.013503974 0.025470013 0.00019855755 0.014843352 -2158.4621 0 1718094 -2158.4621 -2158.4621 0.040128409 0.053117775 0.040545012 0.02672244 -2158.4621 0 Loop time of 1.10505 on 1 procs for 745 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 = -2158.4501739 -2158.46206635 -2158.46206635 Force two-norm initial, final = 6.21741 0.000273131 Force max component initial, final = 6.08085 0.000199832 Final line search alpha, max atom move = 1 0.000199832 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75099 | 0.75099 | 0.75099 | 0.0 | 67.96 Neigh | 0.22313 | 0.22313 | 0.22313 | 0.0 | 20.19 Comm | 0.04533 | 0.04533 | 0.04533 | 0.0 | 4.10 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.08473 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718094 -2158.9631 -2158.9631 -731.35744 202.49806 -94.498497 -2302.0719 -2158.9631 0 1718100 -2158.9793 -2158.9793 128.99173 309.08592 266.43932 -188.55006 -2158.9793 0 1718200 -2158.9874 -2158.9874 -120.97685 -129.78376 -100.68008 -132.46672 -2158.9874 0 1718300 -2158.9877 -2158.9877 -1.500738 -0.57747805 -1.0040823 -2.9206535 -2158.9877 0 1718400 -2158.9877 -2158.9877 -2.6424762 -2.3195421 -3.3080163 -2.2998702 -2158.9877 0 1718500 -2158.9877 -2158.9877 -0.58752246 0.82737109 -3.443815 0.85387651 -2158.9877 0 1718600 -2158.9877 -2158.9877 -0.040474153 -0.01984009 -0.045818354 -0.055764017 -2158.9877 0 1718700 -2158.9877 -2158.9877 -0.0016605015 0.00068405923 -0.00025052336 -0.0054150403 -2158.9877 0 1718800 -2158.9877 -2158.9877 0.026980821 0.052374408 -0.017652936 0.046220992 -2158.9877 0 1718900 -2158.9877 -2158.9877 0.0022376397 0.0021305539 0.00383131 0.00075105535 -2158.9877 0 1718926 -2158.9877 -2158.9877 2.4310789e-05 0.00030769414 -5.4080291e-05 -0.00018068148 -2158.9877 0 Loop time of 1.26891 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.96310513 -2158.98774577 -2158.98774577 Force two-norm initial, final = 8.83949 1.5055e-06 Force max component initial, final = 8.66064 1.15729e-06 Final line search alpha, max atom move = 1 1.15729e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83638 | 0.83638 | 0.83638 | 0.0 | 65.91 Neigh | 0.28422 | 0.28422 | 0.28422 | 0.0 | 22.40 Comm | 0.052825 | 0.052825 | 0.052825 | 0.0 | 4.16 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.0945 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 348 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718926 -2159.6403 -2159.6403 -941.38427 259.80228 -119.40412 -2964.551 -2159.6403 0 1719000 -2159.6804 -2159.6804 -70.432374 -150.79472 -70.719382 10.216977 -2159.6804 0 1719100 -2159.6819 -2159.6819 9.6871976 -59.992165 8.1356081 80.91815 -2159.6819 0 1719200 -2159.682 -2159.682 -2.1211442 -2.823579 -2.5928303 -0.94702328 -2159.682 0 1719300 -2159.682 -2159.682 -1.1108134 -1.7672425 -1.6002188 0.035021118 -2159.682 0 1719400 -2159.682 -2159.682 0.41849609 0.6251655 0.50039639 0.12992638 -2159.682 0 1719500 -2159.682 -2159.682 0.082202614 -0.12884149 0.12530064 0.25014869 -2159.682 0 1719600 -2159.682 -2159.682 -0.13837445 -0.1156069 -0.11942597 -0.18009048 -2159.682 0 1719700 -2159.682 -2159.682 0.040683186 0.050707973 0.097663353 -0.026321768 -2159.682 0 1719800 -2159.682 -2159.682 -0.047881079 -0.067633069 0.017935657 -0.093945826 -2159.682 0 1719900 -2159.682 -2159.682 -0.0030620277 -0.0078998347 -0.026248623 0.024962375 -2159.682 0 1720000 -2159.682 -2159.682 -0.0094555824 -0.02438023 0.0052293356 -0.0092158526 -2159.682 0 1720100 -2159.682 -2159.682 -0.0013819881 -0.0010087235 -0.0016923605 -0.0014448802 -2159.682 0 1720200 -2159.682 -2159.682 -1.5594384e-05 -5.3855553e-05 -7.5553448e-05 8.262585e-05 -2159.682 0 1720300 -2159.682 -2159.682 -6.6610576e-06 -8.5293274e-06 -4.6788997e-06 -6.7749458e-06 -2159.682 0 1720400 -2159.682 -2159.682 -4.6647561e-07 -2.9896794e-07 -1.4028763e-07 -9.6017127e-07 -2159.682 0 1720422 -2159.682 -2159.682 -8.9878919e-09 2.7126467e-11 1.6837408e-09 -2.8674543e-08 -2159.682 0 Loop time of 2.02519 on 1 procs for 1496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.64025041 -2159.68199527 -2159.68199527 Force two-norm initial, final = 11.3821 2.09178e-10 Force max component initial, final = 11.1504 1.07852e-10 Final line search alpha, max atom move = 1 1.07852e-10 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5047 | 1.5047 | 1.5047 | 0.0 | 74.30 Neigh | 0.27083 | 0.27083 | 0.27083 | 0.0 | 13.37 Comm | 0.078786 | 0.078786 | 0.078786 | 0.0 | 3.89 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.07 Other | | 0.1693 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 332 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720422 -2160.4857 -2160.4857 -1155.504 287.86796 -154.49096 -3599.889 -2160.4857 0 1720500 -2160.5469 -2160.5469 -57.155111 17.249228 -252.88836 64.173794 -2160.5469 0 1720600 -2160.5486 -2160.5486 -5.6455075 -14.981662 -14.061317 12.106456 -2160.5486 0 1720700 -2160.5486 -2160.5486 0.35104044 -1.8041769 2.6653054 0.1919928 -2160.5486 0 1720800 -2160.5486 -2160.5486 0.78998195 1.506913 0.10618759 0.75684523 -2160.5486 0 1720900 -2160.5486 -2160.5486 0.53276133 0.97368261 0.27345389 0.35114748 -2160.5486 0 1721000 -2160.5486 -2160.5486 0.025091829 0.018896261 0.042267413 0.014111812 -2160.5486 0 1721100 -2160.5486 -2160.5486 0.014780115 0.011273048 0.017308044 0.015759253 -2160.5486 0 1721177 -2160.5486 -2160.5486 -0.00018204845 0.00019786505 -0.0015833092 0.00083929879 -2160.5486 0 Loop time of 1.18463 on 1 procs for 755 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 = -2160.48568934 -2160.54861741 -2160.54861741 Force two-norm initial, final = 13.8135 7.22752e-06 Force max component initial, final = 13.536 5.95151e-06 Final line search alpha, max atom move = 1 5.95151e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76198 | 0.76198 | 0.76198 | 0.0 | 64.32 Neigh | 0.28395 | 0.28395 | 0.28395 | 0.0 | 23.97 Comm | 0.050527 | 0.050527 | 0.050527 | 0.0 | 4.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.08738 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 346 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721177 -2161.5012 -2161.5012 -1383.2098 274.32661 -203.62944 -4220.3266 -2161.5012 0 1721200 -2161.5779 -2161.5779 -146.52669 8.9784881 -241.28208 -207.27648 -2161.5779 0 1721300 -2161.5874 -2161.5874 -22.382092 -78.902063 -202.12141 213.8772 -2161.5874 0 1721400 -2161.5888 -2161.5888 1.5847136 1.7373977 0.63347679 2.3832662 -2161.5888 0 1721500 -2161.5888 -2161.5888 -12.399458 -22.035737 2.0070836 -17.169722 -2161.5888 0 1721600 -2161.5888 -2161.5888 0.13843391 0.065149161 0.24986774 0.10028482 -2161.5888 0 1721700 -2161.5888 -2161.5888 -0.42358981 -0.19550292 -0.30242078 -0.77284574 -2161.5888 0 1721800 -2161.5888 -2161.5888 -0.96347787 -1.6694045 0.247603 -1.4686321 -2161.5888 0 1721900 -2161.5888 -2161.5888 -0.034983475 -0.035614404 -0.029053355 -0.040282668 -2161.5888 0 1722000 -2161.5888 -2161.5888 -0.038939609 -0.030947033 0.061801623 -0.14767342 -2161.5888 0 1722088 -2161.5888 -2161.5888 0.017554666 0.0066118102 0.014288507 0.031763682 -2161.5888 0 Loop time of 1.45409 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.50119071 -2161.5888412 -2161.5888412 Force two-norm initial, final = 16.1766 0.000163112 Force max component initial, final = 15.8632 0.000119393 Final line search alpha, max atom move = 1 0.000119393 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91974 | 0.91974 | 0.91974 | 0.0 | 63.25 Neigh | 0.36568 | 0.36568 | 0.36568 | 0.0 | 25.15 Comm | 0.062315 | 0.062315 | 0.062315 | 0.0 | 4.29 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.06 Other | | 0.1053 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 445 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722088 -2162.6808 -2162.6808 -1539.6447 294.02427 -187.82809 -4725.1301 -2162.6808 0 1722100 -2162.7712 -2162.7712 26.046873 222.21576 -338.94599 194.87085 -2162.7712 0 1722200 -2162.7916 -2162.7916 -156.06022 -250.20316 32.325448 -250.30296 -2162.7916 0 1722300 -2162.7933 -2162.7933 -5.1596232 14.427021 -12.235848 -17.670043 -2162.7933 0 1722400 -2162.7934 -2162.7934 5.8773 5.7301202 15.606929 -3.7051496 -2162.7934 0 1722500 -2162.7934 -2162.7934 -1.6976539 3.7094354 1.2982182 -10.100615 -2162.7934 0 1722600 -2162.7934 -2162.7934 1.5019414 3.9946594 0.34391508 0.16724966 -2162.7934 0 1722700 -2162.7934 -2162.7934 0.076118588 0.041454955 0.10045239 0.086448421 -2162.7934 0 1722800 -2162.7934 -2162.7934 -0.18238615 -0.9237925 -0.71632232 1.0929564 -2162.7934 0 1722900 -2162.7934 -2162.7934 -0.0764497 -0.023772767 -0.096706129 -0.1088702 -2162.7934 0 1723000 -2162.7934 -2162.7934 0.01185631 -0.0066548227 3.1822608e-05 0.04219193 -2162.7934 0 1723100 -2162.7934 -2162.7934 0.0022202677 -0.025696846 0.0032046001 0.029153049 -2162.7934 0 1723200 -2162.7934 -2162.7934 -0.00020136849 0.0033802884 -0.0018005385 -0.0021838553 -2162.7934 0 1723300 -2162.7934 -2162.7934 -0.0001414567 -0.00049206834 3.3145097e-05 3.4553137e-05 -2162.7934 0 1723400 -2162.7934 -2162.7934 -1.8693271e-05 -8.6153047e-06 -2.0380684e-05 -2.7083823e-05 -2162.7934 0 1723500 -2162.7934 -2162.7934 2.0405356e-07 3.7270666e-07 1.2229945e-07 1.1715457e-07 -2162.7934 0 1723600 -2162.7934 -2162.7934 -3.0099256e-08 -1.5427173e-08 -4.0577264e-08 -3.4293329e-08 -2162.7934 0 1723609 -2162.7934 -2162.7934 -3.3090255e-09 -8.0513383e-09 -2.3631388e-09 4.8740065e-10 -2162.7934 0 Loop time of 2.1821 on 1 procs for 1521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.68077491 -2162.79341272 -2162.79341272 Force two-norm initial, final = 18.1011 5.72104e-11 Force max component initial, final = 17.753 3.02333e-11 Final line search alpha, max atom move = 1 3.02333e-11 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 70.65 Neigh | 0.3753 | 0.3753 | 0.3753 | 0.0 | 17.20 Comm | 0.088128 | 0.088128 | 0.088128 | 0.0 | 4.04 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.06 Other | | 0.1754 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 457 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723609 -2164.001 -2164.001 -1661.808 247.54261 -174.68545 -5058.2812 -2164.001 0 1723700 -2164.1314 -2164.1314 -62.927441 133.04571 -3.8951373 -317.93289 -2164.1314 0 1723800 -2164.134 -2164.134 3.711616 3.3336595 3.6957055 4.1054829 -2164.134 0 1723900 -2164.1341 -2164.1341 -8.0493499 -2.6973488 -7.1203505 -14.330351 -2164.1341 0 1724000 -2164.1341 -2164.1341 -0.21700888 -0.40442646 -0.63347933 0.38687916 -2164.1341 0 1724100 -2164.1341 -2164.1341 -0.39419292 -0.3980576 -0.73718431 -0.047336867 -2164.1341 0 1724105 -2164.1341 -2164.1341 0.15259984 0.17515696 0.11460106 0.16804149 -2164.1341 0 Loop time of 0.940509 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.00101582 -2164.13411851 -2164.13411851 Force two-norm initial, final = 19.3636 0.00111195 Force max component initial, final = 18.9957 0.000657384 Final line search alpha, max atom move = 1 0.000657384 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51273 | 0.51273 | 0.51273 | 0.0 | 54.52 Neigh | 0.32557 | 0.32557 | 0.32557 | 0.0 | 34.62 Comm | 0.043176 | 0.043176 | 0.043176 | 0.0 | 4.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.05 Other | | 0.05849 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 399 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724105 -2165.4045 -2165.4045 -1737.1115 148.60503 -153.78118 -5206.1585 -2165.4045 0 1724200 -2165.5464 -2165.5464 -129.30174 -91.111001 -267.79198 -29.002226 -2165.5464 0 1724300 -2165.5477 -2165.5477 -21.124552 -4.7494868 -35.876586 -22.747583 -2165.5477 0 1724400 -2165.5478 -2165.5478 1.9092092 7.0171405 3.6187326 -4.9082455 -2165.5478 0 1724500 -2165.5478 -2165.5478 0.61722847 -0.47446932 2.5820137 -0.25585893 -2165.5478 0 1724600 -2165.5478 -2165.5478 -0.85767377 -0.62147582 -1.162281 -0.78926447 -2165.5478 0 1724700 -2165.5478 -2165.5478 -1.4526256 -0.6904125 -0.89143097 -2.7760335 -2165.5478 0 1724800 -2165.5478 -2165.5478 -0.098493443 -0.43673873 0.2015936 -0.0603352 -2165.5478 0 1724900 -2165.5478 -2165.5478 0.13327795 0.18391364 0.073231626 0.14268858 -2165.5478 0 1724976 -2165.5478 -2165.5478 0.0031557463 -0.00076911824 0.00040991053 0.0098264465 -2165.5478 0 Loop time of 1.38165 on 1 procs for 871 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 = -2165.4044745 -2165.54782406 -2165.54782406 Force two-norm initial, final = 19.9096 8.84043e-05 Force max component initial, final = 19.5413 3.68858e-05 Final line search alpha, max atom move = 1 3.68858e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8785 | 0.8785 | 0.8785 | 0.0 | 63.58 Neigh | 0.34202 | 0.34202 | 0.34202 | 0.0 | 24.75 Comm | 0.059452 | 0.059452 | 0.059452 | 0.0 | 4.30 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1008 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 418 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724976 -2166.7929 -2166.7929 -1697.2734 5.2531219 -102.68358 -4994.3898 -2166.7929 0 1725000 -2166.9088 -2166.9088 92.940117 141.60273 45.174907 92.042716 -2166.9088 0 1725100 -2166.9253 -2166.9253 -133.11746 -62.683668 -58.547346 -278.12136 -2166.9253 0 1725200 -2166.9258 -2166.9258 4.7604985 26.599284 0.5802941 -12.898083 -2166.9258 0 1725300 -2166.9258 -2166.9258 -6.5251563 1.6914116 -10.555192 -10.711688 -2166.9258 0 1725400 -2166.9258 -2166.9258 -1.6289939 -0.29277576 -9.3728865 4.7786806 -2166.9258 0 1725500 -2166.9258 -2166.9258 -0.034786963 -0.086771729 0.025205968 -0.042795129 -2166.9258 0 1725600 -2166.9258 -2166.9258 -0.035741206 0.069443532 -0.090129676 -0.086537473 -2166.9258 0 1725700 -2166.9258 -2166.9258 -0.00066273925 -0.0097045673 -0.0062525823 0.013968932 -2166.9258 0 1725800 -2166.9258 -2166.9258 -8.5702742e-05 -0.00095697266 0.00021944034 0.00048042409 -2166.9258 0 1725900 -2166.9258 -2166.9258 4.5641753e-09 1.7238375e-07 -2.0718721e-08 -1.3797251e-07 -2166.9258 0 1725904 -2166.9258 -2166.9258 1.0510275e-07 -1.1094224e-06 5.5507564e-07 8.6965504e-07 -2166.9258 0 Loop time of 1.40866 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.79287937 -2166.92584595 -2166.92584595 Force two-norm initial, final = 19.0858 5.77991e-09 Force max component initial, final = 18.737 4.15964e-09 Final line search alpha, max atom move = 1 4.15964e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93505 | 0.93505 | 0.93505 | 0.0 | 66.38 Neigh | 0.30777 | 0.30777 | 0.30777 | 0.0 | 21.85 Comm | 0.05875 | 0.05875 | 0.05875 | 0.0 | 4.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.106 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 380 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725904 -2168.0079 -2168.0079 -1439.5356 -139.90856 52.817616 -4231.5158 -2168.0079 0 1726000 -2168.1006 -2168.1006 11.924397 -100.43762 21.365468 114.84534 -2168.1006 0 1726100 -2168.1033 -2168.1033 6.744184 51.89128 6.7962006 -38.454928 -2168.1033 0 1726200 -2168.1033 -2168.1033 2.6370207 4.6476087 2.7505313 0.51292214 -2168.1033 0 1726300 -2168.1033 -2168.1033 0.40956709 -3.1106979 1.9537092 2.3856899 -2168.1033 0 1726400 -2168.1034 -2168.1034 -0.15835527 -0.14249229 -0.095894895 -0.23667863 -2168.1034 0 1726500 -2168.1034 -2168.1034 0.082842682 0.07620916 0.10871785 0.06360104 -2168.1034 0 1726600 -2168.1034 -2168.1034 0.0012953091 -0.008910869 0.042314404 -0.029517608 -2168.1034 0 1726700 -2168.1034 -2168.1034 0.0060180894 0.014654634 0.016011942 -0.012612308 -2168.1034 0 1726783 -2168.1034 -2168.1034 -0.00096183923 -0.0035591319 0.0002290179 0.00044459631 -2168.1034 0 Loop time of 1.38789 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.00794747 -2168.1033581 -2168.1033581 Force two-norm initial, final = 16.1772 1.98389e-05 Force max component initial, final = 15.8675 1.33397e-05 Final line search alpha, max atom move = 1 1.33397e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88453 | 0.88453 | 0.88453 | 0.0 | 63.73 Neigh | 0.34331 | 0.34331 | 0.34331 | 0.0 | 24.74 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 4.25 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1001 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 422 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726783 -2168.8442 -2168.8442 -978.47175 -333.93309 203.01233 -2804.4945 -2168.8442 0 1726800 -2168.8799 -2168.8799 -28.442513 28.667966 -23.465039 -90.530465 -2168.8799 0 1726900 -2168.8857 -2168.8857 105.08486 121.54748 40.59136 153.11573 -2168.8857 0 1727000 -2168.8859 -2168.8859 0.41160978 -2.4843812 3.3211076 0.39810288 -2168.8859 0 1727100 -2168.8859 -2168.8859 0.62682542 0.10374935 1.0131887 0.7635382 -2168.8859 0 1727200 -2168.8859 -2168.8859 0.16075782 -0.46058318 -0.10895812 1.0518148 -2168.8859 0 1727300 -2168.8859 -2168.8859 -1.0769878 -0.042253121 0.54914229 -3.7378526 -2168.8859 0 1727400 -2168.8859 -2168.8859 0.15582901 -0.065348589 0.33482719 0.19800842 -2168.8859 0 1727500 -2168.8859 -2168.8859 -0.030097156 -0.048804525 -0.016888601 -0.024598342 -2168.8859 0 1727528 -2168.8859 -2168.8859 0.00070559544 -0.0052351616 -0.0039902477 0.011342196 -2168.8859 0 Loop time of 1.44504 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.84416708 -2168.88591736 -2168.88591736 Force two-norm initial, final = 10.819 5.17543e-05 Force max component initial, final = 10.5124 4.25176e-05 Final line search alpha, max atom move = 1 4.25176e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74875 | 0.74875 | 0.74875 | 0.0 | 51.82 Neigh | 0.55923 | 0.55923 | 0.55923 | 0.0 | 38.70 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 3.52 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.05 Other | | 0.08542 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 370 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727528 -2169.1231 -2169.1231 -329.14848 -526.64482 415.06933 -875.86995 -2169.1231 0 1727600 -2169.1269 -2169.1269 13.039727 9.1357706 15.393764 14.589647 -2169.1269 0 1727700 -2169.1271 -2169.1271 -3.0962166 -0.07463893 -8.3065534 -0.90745756 -2169.1271 0 1727800 -2169.1271 -2169.1271 0.37801936 1.5437796 0.47109673 -0.88081829 -2169.1271 0 1727900 -2169.1271 -2169.1271 -0.34791237 -1.8738123 1.5074681 -0.67739282 -2169.1271 0 1727938 -2169.1271 -2169.1271 0.0069119733 0.0057529322 0.027508659 -0.012525671 -2169.1271 0 Loop time of 0.687335 on 1 procs for 410 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.12307442 -2169.12705732 -2169.12705732 Force two-norm initial, final = 4.18534 0.00033446 Force max component initial, final = 3.28231 0.000103073 Final line search alpha, max atom move = 1 0.000103073 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41251 | 0.41251 | 0.41251 | 0.0 | 60.02 Neigh | 0.19642 | 0.19642 | 0.19642 | 0.0 | 28.58 Comm | 0.030476 | 0.030476 | 0.030476 | 0.0 | 4.43 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.05 Other | | 0.04747 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 242 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727938 -2168.8073 -2168.8073 380.66817 -696.81607 627.59087 1211.2297 -2168.8073 0 1728000 -2168.8147 -2168.8147 29.479751 26.399261 7.988941 54.05105 -2168.8147 0 1728100 -2168.8149 -2168.8149 1.2124317 2.6038911 -1.5884744 2.6218785 -2168.8149 0 1728200 -2168.8149 -2168.8149 -0.15579751 -0.17295422 -0.13468338 -0.15975492 -2168.8149 0 1728300 -2168.8149 -2168.8149 0.58163649 0.62287547 0.52343655 0.59859745 -2168.8149 0 1728400 -2168.8149 -2168.8149 0.34715354 0.076251774 0.37022456 0.59498428 -2168.8149 0 1728500 -2168.8149 -2168.8149 -0.25636388 0.094318271 -0.21095138 -0.65245855 -2168.8149 0 1728595 -2168.8149 -2168.8149 0.090128155 0.092288639 0.016383521 0.1617123 -2168.8149 0 Loop time of 1.03345 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.80730907 -2168.81492262 -2168.81492262 Force two-norm initial, final = 5.81391 0.000737858 Force max component initial, final = 4.53871 0.000605944 Final line search alpha, max atom move = 1 0.000605944 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66316 | 0.66316 | 0.66316 | 0.0 | 64.17 Neigh | 0.24952 | 0.24952 | 0.24952 | 0.0 | 24.14 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 4.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.07593 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 306 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728595 -2168.0345 -2168.0345 1015.3068 -713.84724 773.81291 2985.9548 -2168.0345 0 1728600 -2168.055 -2168.055 -4163.3035 -5867.9364 -4204.1618 -2417.8123 -2168.055 0 1728700 -2168.0756 -2168.0756 201.79935 342.8636 226.03123 36.503209 -2168.0756 0 1728800 -2168.076 -2168.076 1.0313131 2.5184664 0.48753971 0.087933375 -2168.076 0 1728900 -2168.076 -2168.076 -0.26913315 -0.22725126 -0.404951 -0.17519717 -2168.076 0 1729000 -2168.076 -2168.076 1.4152475 2.2684861 0.068145004 1.9091114 -2168.076 0 1729100 -2168.076 -2168.076 -1.1157539 -2.5104367 -0.61696148 -0.21986348 -2168.076 0 1729200 -2168.076 -2168.076 -0.092639921 -0.016293347 -0.19457264 -0.06705377 -2168.076 0 1729300 -2168.076 -2168.076 -0.01951565 -0.01868913 -0.0088003148 -0.031057505 -2168.076 0 1729400 -2168.076 -2168.076 -9.2828289e-05 -0.00043637297 -0.00051428619 0.00067217429 -2168.076 0 1729500 -2168.076 -2168.076 3.3428597e-06 1.8132832e-07 7.5814195e-06 2.2658311e-06 -2168.076 0 1729600 -2168.076 -2168.076 2.7535266e-06 6.8280375e-06 -3.9495926e-06 5.3821349e-06 -2168.076 0 1729700 -2168.076 -2168.076 4.1377582e-08 3.4191459e-07 -1.5449702e-07 -6.3284817e-08 -2168.076 0 1729742 -2168.076 -2168.076 2.4131527e-08 3.3807563e-08 1.2245478e-08 2.634154e-08 -2168.076 0 Loop time of 1.63151 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.03453858 -2168.07602642 -2168.07602642 Force two-norm initial, final = 12.0734 2.04384e-10 Force max component initial, final = 11.1899 1.26746e-10 Final line search alpha, max atom move = 1 1.26746e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 72.00 Neigh | 0.25986 | 0.25986 | 0.25986 | 0.0 | 15.93 Comm | 0.06457 | 0.06457 | 0.06457 | 0.0 | 3.96 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.06 Other | | 0.1312 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48342 ave 48342 max 48342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48342 Ave neighs/atom = 416.741 Neighbor list builds = 319 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729742 -2167.0262 -2167.0262 1385.9435 -752.38336 818.92723 4091.2867 -2167.0262 0 1729800 -2167.0965 -2167.0965 -2.7252241 41.029123 -56.722039 7.5172429 -2167.0965 0 1729900 -2167.0994 -2167.0994 -22.100598 -2.1837246 -37.140447 -26.977623 -2167.0994 0 1730000 -2167.0998 -2167.0998 7.5574455 -8.579043 21.656038 9.595342 -2167.0998 0 1730100 -2167.0998 -2167.0998 -0.83503505 -0.54900892 0.055316248 -2.0114125 -2167.0998 0 1730200 -2167.0998 -2167.0998 0.43765463 0.11138459 0.38656634 0.81501297 -2167.0998 0 1730300 -2167.0998 -2167.0998 -0.062119099 -0.040612903 -0.047175661 -0.098568734 -2167.0998 0 1730400 -2167.0998 -2167.0998 0.0080493418 0.0082833901 0.010696884 0.0051677509 -2167.0998 0 1730500 -2167.0998 -2167.0998 8.6091565e-05 0.00015394735 1.2825327e-05 9.1502015e-05 -2167.0998 0 1730561 -2167.0998 -2167.0998 -2.9386651e-06 -1.0654424e-05 5.0825801e-06 -3.244152e-06 -2167.0998 0 Loop time of 1.2689 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.02622075 -2167.09977006 -2167.09977006 Force two-norm initial, final = 16.175 7.2542e-08 Force max component initial, final = 15.3357 3.99564e-08 Final line search alpha, max atom move = 1 3.99564e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.826 | 0.826 | 0.826 | 0.0 | 65.10 Neigh | 0.29438 | 0.29438 | 0.29438 | 0.0 | 23.20 Comm | 0.053522 | 0.053522 | 0.053522 | 0.0 | 4.22 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.0941 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 358 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730561 -2167.8686 -2167.8686 -1038.0706 -204.00563 60.455763 -2970.6619 -2167.8686 0 1730600 -2167.9082 -2167.9082 160.36149 199.14543 219.77119 62.167848 -2167.9082 0 1730700 -2167.9134 -2167.9134 -33.636778 -30.873451 -48.254128 -21.782755 -2167.9134 0 1730800 -2167.9141 -2167.9141 1.063518 3.6446102 1.5263833 -1.9804397 -2167.9141 0 1730900 -2167.9141 -2167.9141 -0.20786721 -0.44944425 -0.089987766 -0.084169609 -2167.9141 0 1731000 -2167.9141 -2167.9141 0.98928991 0.50273163 0.61922698 1.8459111 -2167.9141 0 1731100 -2167.9141 -2167.9141 0.23475971 0.44280739 0.12947111 0.13200062 -2167.9141 0 1731200 -2167.9141 -2167.9141 -0.34892468 -0.36308689 -0.14080683 -0.54288031 -2167.9141 0 1731300 -2167.9141 -2167.9141 0.0015910241 0.015757672 0.0029204854 -0.013905085 -2167.9141 0 1731400 -2167.9141 -2167.9141 -0.0019308061 -0.0048791375 -0.0061006098 0.005187329 -2167.9141 0 1731500 -2167.9141 -2167.9141 0.00092234208 0.0020176663 0.00052263585 0.00022672405 -2167.9141 0 1731530 -2167.9141 -2167.9141 -6.3936641e-05 -0.0025586093 5.311844e-05 0.0023136809 -2167.9141 0 Loop time of 1.46454 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.86856379 -2167.91411662 -2167.91411662 Force two-norm initial, final = 11.3798 1.93083e-05 Force max component initial, final = 11.1387 9.59114e-06 Final line search alpha, max atom move = 1 9.59114e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.978 | 0.978 | 0.978 | 0.0 | 66.78 Neigh | 0.31291 | 0.31291 | 0.31291 | 0.0 | 21.37 Comm | 0.060882 | 0.060882 | 0.060882 | 0.0 | 4.16 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1117 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 380 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731530 -2166.8505 -2166.8505 1403.7537 -800.85365 909.46196 4102.6527 -2166.8505 0 1731600 -2166.9235 -2166.9235 -29.937674 -38.723736 21.05162 -72.140907 -2166.9235 0 1731700 -2166.9251 -2166.9251 35.135263 13.594968 55.183408 36.627413 -2166.9251 0 1731800 -2166.9251 -2166.9251 -5.049099 -29.23862 0.14732237 13.944001 -2166.9251 0 1731900 -2166.9251 -2166.9251 1.7014728 -1.0304111 3.2208485 2.9139811 -2166.9251 0 1732000 -2166.9251 -2166.9251 0.3291838 0.40714269 -0.54688432 1.127293 -2166.9251 0 1732100 -2166.9251 -2166.9251 -0.33357523 -1.0341289 -0.77921863 0.81262188 -2166.9251 0 1732200 -2166.9252 -2166.9252 0.49469584 0.63960098 0.76334734 0.08113918 -2166.9252 0 1732300 -2166.9252 -2166.9252 -0.39900379 -0.12878805 -0.49254582 -0.5756775 -2166.9252 0 1732400 -2166.9252 -2166.9252 -0.072491113 0.0015971866 -0.14265211 -0.076418411 -2166.9252 0 1732500 -2166.9252 -2166.9252 0.018246006 -0.0045677753 0.044792155 0.014513637 -2166.9252 0 1732600 -2166.9252 -2166.9252 0.017737216 0.035010565 0.017509022 0.00069206069 -2166.9252 0 1732700 -2166.9252 -2166.9252 0.0086929851 0.005461329 -0.0035607545 0.024178381 -2166.9252 0 1732800 -2166.9252 -2166.9252 0.0068497657 0.033862855 -0.013302348 -1.1210267e-05 -2166.9252 0 1732812 -2166.9252 -2166.9252 0.017471561 0.019224368 0.0213194 0.011870913 -2166.9252 0 Loop time of 1.82417 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.8505176 -2166.92515079 -2166.92515079 Force two-norm initial, final = 16.3223 0.000120446 Force max component initial, final = 15.3791 7.9936e-05 Final line search alpha, max atom move = 1 7.9936e-05 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 70.82 Neigh | 0.3103 | 0.3103 | 0.3103 | 0.0 | 17.01 Comm | 0.073548 | 0.073548 | 0.073548 | 0.0 | 4.03 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.07 Other | | 0.147 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 378 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732812 -2165.8738 -2165.8738 1431.8894 -694.30597 812.56249 4177.4118 -2165.8738 0 1732900 -2165.9464 -2165.9464 84.30518 50.449022 167.06995 35.396569 -2165.9464 0 1733000 -2165.9481 -2165.9481 -16.624921 -23.000377 -5.0040395 -21.870345 -2165.9481 0 1733100 -2165.9482 -2165.9482 1.3652394 0.19342409 12.798313 -8.8960186 -2165.9482 0 1733200 -2165.9482 -2165.9482 0.76090561 -2.891948 1.9415891 3.2330757 -2165.9482 0 1733300 -2165.9482 -2165.9482 -0.18922795 -0.16694603 -0.45783021 0.0570924 -2165.9482 0 1733400 -2165.9482 -2165.9482 0.2428734 0.30397582 0.27851976 0.14612461 -2165.9482 0 1733500 -2165.9482 -2165.9482 0.099994499 0.34814277 0.2956316 -0.34379088 -2165.9482 0 1733600 -2165.9482 -2165.9482 0.00011901063 0.000237739 0.00033217257 -0.00021287967 -2165.9482 0 1733700 -2165.9482 -2165.9482 -0.0002930646 -2.1654113e-05 -0.00024423511 -0.00061330457 -2165.9482 0 1733800 -2165.9482 -2165.9482 -5.6554104e-07 9.6283206e-06 -2.2812271e-05 1.1487327e-05 -2165.9482 0 1733900 -2165.9482 -2165.9482 -6.2120128e-08 -6.272724e-08 -5.3602545e-08 -7.00306e-08 -2165.9482 0 1733945 -2165.9482 -2165.9482 -2.6268785e-08 -7.0060842e-08 -2.2420735e-08 1.3675221e-08 -2165.9482 0 Loop time of 1.6339 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.8738177 -2165.94816677 -2165.94816677 Force two-norm initial, final = 16.4497 3.44384e-10 Force max component initial, final = 15.6644 2.62832e-10 Final line search alpha, max atom move = 1 2.62832e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 69.97 Neigh | 0.29326 | 0.29326 | 0.29326 | 0.0 | 17.95 Comm | 0.066223 | 0.066223 | 0.066223 | 0.0 | 4.05 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.13 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 358 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733945 -2165.006 -2165.006 1272.4947 -613.83481 690.56868 3740.7502 -2165.006 0 1734000 -2165.0643 -2165.0643 -55.732123 -166.5943 3.3512956 -3.9533636 -2165.0643 0 1734100 -2165.0665 -2165.0665 -14.046257 -58.65257 13.851373 2.6624254 -2165.0665 0 1734200 -2165.0666 -2165.0666 -0.74577802 0.41446339 3.0315852 -5.6833826 -2165.0666 0 1734300 -2165.0666 -2165.0666 -1.883614 -0.39563183 -1.7896741 -3.4655361 -2165.0666 0 1734400 -2165.0666 -2165.0666 0.23990959 3.7586878 0.61854947 -3.6575085 -2165.0666 0 1734500 -2165.0666 -2165.0666 -0.093228223 0.085672932 -0.30568974 -0.059667861 -2165.0666 0 1734566 -2165.0666 -2165.0666 -0.070104829 -0.057103625 -0.038997017 -0.11421385 -2165.0666 0 Loop time of 1.06927 on 1 procs for 621 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 = -2165.00602619 -2165.06663973 -2165.06663973 Force two-norm initial, final = 14.708 0.000508293 Force max component initial, final = 14.0318 0.000428407 Final line search alpha, max atom move = 1 0.000428407 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62491 | 0.62491 | 0.62491 | 0.0 | 58.44 Neigh | 0.32453 | 0.32453 | 0.32453 | 0.0 | 30.35 Comm | 0.047428 | 0.047428 | 0.047428 | 0.0 | 4.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.07174 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 396 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734566 -2164.2835 -2164.2835 1082.692 -469.30992 557.66 3159.7258 -2164.2835 0 1734600 -2164.3227 -2164.3227 -3.8193241 -23.089608 27.664015 -16.032379 -2164.3227 0 1734700 -2164.3265 -2164.3265 -43.089262 -43.683101 -53.18039 -32.404296 -2164.3265 0 1734800 -2164.3267 -2164.3267 1.2643323 2.7925826 0.18200974 0.81840454 -2164.3267 0 1734900 -2164.3267 -2164.3267 1.152167 3.1611661 -3.9570674 4.2524024 -2164.3267 0 1735000 -2164.3267 -2164.3267 0.096033207 0.00060845668 0.22550193 0.061989237 -2164.3267 0 1735100 -2164.3267 -2164.3267 0.17238594 0.71621149 0.13094425 -0.32999791 -2164.3267 0 1735200 -2164.3267 -2164.3267 0.072696662 0.20676675 0.0044352869 0.0068879519 -2164.3267 0 1735300 -2164.3267 -2164.3267 0.076089806 0.032264982 0.076161291 0.11984315 -2164.3267 0 1735342 -2164.3267 -2164.3267 0.10051641 0.10411442 0.20047973 -0.0030449196 -2164.3267 0 Loop time of 1.16707 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.28345031 -2164.32666786 -2164.32666786 Force two-norm initial, final = 12.3789 0.000945373 Force max component initial, final = 11.856 0.000752421 Final line search alpha, max atom move = 1 0.000752421 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78424 | 0.78424 | 0.78424 | 0.0 | 67.20 Neigh | 0.24492 | 0.24492 | 0.24492 | 0.0 | 20.99 Comm | 0.048264 | 0.048264 | 0.048264 | 0.0 | 4.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.08879 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 298 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735342 -2163.7253 -2163.7253 800.07636 -388.02764 397.87699 2390.3797 -2163.7253 0 1735400 -2163.7499 -2163.7499 162.86242 367.4098 319.12467 -197.9472 -2163.7499 0 1735500 -2163.7513 -2163.7513 -16.026971 10.271768 -41.187588 -17.165091 -2163.7513 0 1735600 -2163.7515 -2163.7515 0.62091231 -5.2578013 1.1587968 5.9617415 -2163.7515 0 1735700 -2163.7515 -2163.7515 0.60895474 1.1005499 3.3956198 -2.6693055 -2163.7515 0 1735800 -2163.7515 -2163.7515 -0.74301556 -1.1091557 -0.57479226 -0.54509871 -2163.7515 0 1735900 -2163.7515 -2163.7515 -0.023204009 -0.52362565 0.069803719 0.3842099 -2163.7515 0 1736000 -2163.7515 -2163.7515 -0.4198336 -0.64127679 -0.38239741 -0.2358266 -2163.7515 0 1736100 -2163.7515 -2163.7515 -0.0022352553 -0.0291738 -0.020176458 0.042644492 -2163.7515 0 1736200 -2163.7515 -2163.7515 -0.0097798525 -0.0010158761 -0.0040022158 -0.024321466 -2163.7515 0 Loop time of 1.322 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.72532473 -2163.75146482 -2163.75146482 Force two-norm initial, final = 9.37635 0.000125655 Force max component initial, final = 8.97164 9.12826e-05 Final line search alpha, max atom move = 1 9.12826e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 65.58 Neigh | 0.29951 | 0.29951 | 0.29951 | 0.0 | 22.66 Comm | 0.055632 | 0.055632 | 0.055632 | 0.0 | 4.21 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.099 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 362 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736200 -2163.3398 -2163.3398 543.80051 -286.94151 276.5852 1641.7578 -2163.3398 0 1736300 -2163.3521 -2163.3521 -5.487221 -4.1888152 -14.949145 2.6762968 -2163.3521 0 1736400 -2163.3523 -2163.3523 3.2921707 13.173423 -14.529011 11.2321 -2163.3523 0 1736500 -2163.3523 -2163.3523 -5.953573 -3.7597857 -15.717127 1.6161936 -2163.3523 0 1736600 -2163.3523 -2163.3523 -0.0015299729 0.49315234 -0.22031685 -0.27742541 -2163.3523 0 1736700 -2163.3523 -2163.3523 0.044397043 0.13935065 0.14641187 -0.15257139 -2163.3523 0 1736800 -2163.3523 -2163.3523 -0.082394363 -0.10131244 -0.085665258 -0.060205391 -2163.3523 0 1736900 -2163.3523 -2163.3523 0.0086875738 -0.027253984 -0.01227007 0.065586776 -2163.3523 0 1737000 -2163.3523 -2163.3523 0.066831545 0.1118961 0.050684243 0.037914295 -2163.3523 0 1737100 -2163.3523 -2163.3523 -1.7090443e-05 -0.010359699 -0.0043404166 0.014648845 -2163.3523 0 1737200 -2163.3523 -2163.3523 0.00023508644 0.00085226836 0.00014442615 -0.00029143519 -2163.3523 0 1737300 -2163.3523 -2163.3523 -4.9141876e-05 -0.00026154856 -8.0931193e-05 0.00019505413 -2163.3523 0 1737400 -2163.3523 -2163.3523 -1.3036397e-06 2.3249725e-05 -5.497446e-06 -2.1663198e-05 -2163.3523 0 1737481 -2163.3523 -2163.3523 1.7022275e-06 2.3210641e-06 7.4913705e-07 2.0364812e-06 -2163.3523 0 Loop time of 1.74137 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.33983472 -2163.3523104 -2163.3523104 Force two-norm initial, final = 6.45623 1.19523e-08 Force max component initial, final = 6.1632 8.71482e-09 Final line search alpha, max atom move = 1 8.71482e-09 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 74.31 Neigh | 0.23157 | 0.23157 | 0.23157 | 0.0 | 13.30 Comm | 0.068215 | 0.068215 | 0.068215 | 0.0 | 3.92 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.07 Other | | 0.1462 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 280 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737481 -2163.1298 -2163.1298 317.05948 -134.12148 151.41935 933.88059 -2163.1298 0 1737500 -2163.1331 -2163.1331 -45.612946 -91.402762 4.9792249 -50.415301 -2163.1331 0 1737600 -2163.1336 -2163.1336 -3.8616077 -4.136749 -3.0871362 -4.360938 -2163.1336 0 1737700 -2163.1337 -2163.1337 0.4755895 1.1568974 1.1799741 -0.91010303 -2163.1337 0 1737800 -2163.1337 -2163.1337 0.99199112 0.47870789 1.7552234 0.74204207 -2163.1337 0 1737900 -2163.1337 -2163.1337 0.84291711 0.43030809 2.6615599 -0.56311669 -2163.1337 0 1738000 -2163.1337 -2163.1337 0.057444755 0.056254014 -0.089766621 0.20584687 -2163.1337 0 1738096 -2163.1337 -2163.1337 0.14554234 0.055094927 -0.18717046 0.56870256 -2163.1337 0 Loop time of 0.987928 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.12979757 -2163.13368698 -2163.13368698 Force two-norm initial, final = 3.6482 0.00227735 Force max component initial, final = 3.50632 0.00213522 Final line search alpha, max atom move = 1 0.00213522 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62116 | 0.62116 | 0.62116 | 0.0 | 62.88 Neigh | 0.25219 | 0.25219 | 0.25219 | 0.0 | 25.53 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 4.31 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.07133 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 304 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738096 -2163.0952 -2163.0952 56.049614 -25.624839 26.749755 167.02393 -2163.0952 0 1738100 -2163.0952 -2163.0952 -69.146571 -115.82837 -119.24046 27.629122 -2163.0952 0 1738200 -2163.0954 -2163.0954 0.65356168 -2.7009953 1.8737636 2.7879167 -2163.0954 0 1738300 -2163.0954 -2163.0954 0.23303286 -0.43952912 1.6652678 -0.52664013 -2163.0954 0 1738400 -2163.0954 -2163.0954 0.035174642 -0.1488141 0.23996481 0.014373209 -2163.0954 0 1738500 -2163.0954 -2163.0954 -0.0047268017 0.022035051 0.0035246339 -0.039740089 -2163.0954 0 1738600 -2163.0954 -2163.0954 -0.0067049909 -0.0091160121 -0.0043508463 -0.0066481142 -2163.0954 0 1738700 -2163.0954 -2163.0954 1.5167218e-05 3.0642606e-06 7.0528757e-07 4.1732106e-05 -2163.0954 0 1738706 -2163.0954 -2163.0954 5.7123958e-06 2.0932983e-05 0.00016947184 -0.00017326764 -2163.0954 0 Loop time of 0.80616 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.09522648 -2163.09535451 -2163.09535451 Force two-norm initial, final = 0.653455 9.61718e-07 Force max component initial, final = 0.627155 6.50599e-07 Final line search alpha, max atom move = 1 6.50599e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61798 | 0.61798 | 0.61798 | 0.0 | 76.66 Neigh | 0.087357 | 0.087357 | 0.087357 | 0.0 | 10.84 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 3.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.06944 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738706 -2163.2359 -2163.2359 -204.04082 83.885892 -97.874138 -598.13422 -2163.2359 0 1738800 -2163.2375 -2163.2375 -35.320866 -34.695502 -43.437139 -27.829958 -2163.2375 0 1738900 -2163.2375 -2163.2375 -0.068414104 3.0580073 0.23560265 -3.4988523 -2163.2375 0 1739000 -2163.2375 -2163.2375 -0.90490386 -0.30609776 -1.0241231 -1.3844908 -2163.2375 0 1739100 -2163.2375 -2163.2375 -0.5130241 -0.2212122 -1.8511077 0.5332476 -2163.2375 0 1739200 -2163.2375 -2163.2375 0.013656356 0.064486889 0.0087813591 -0.032299181 -2163.2375 0 1739248 -2163.2375 -2163.2375 0.043360593 0.042604528 0.085115337 0.002361915 -2163.2375 0 Loop time of 0.804295 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 = -2163.23594381 -2163.23751774 -2163.23751774 Force two-norm initial, final = 2.33371 0.000359486 Force max component initial, final = 2.24596 0.000319587 Final line search alpha, max atom move = 1 0.000319587 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55011 | 0.55011 | 0.55011 | 0.0 | 68.40 Neigh | 0.15853 | 0.15853 | 0.15853 | 0.0 | 19.71 Comm | 0.03295 | 0.03295 | 0.03295 | 0.0 | 4.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.06 Other | | 0.06212 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 190 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739248 -2163.5522 -2163.5522 -404.41319 234.94064 -203.93671 -1244.2435 -2163.5522 0 1739300 -2163.5595 -2163.5595 -93.251225 -122.08377 -116.90438 -40.765526 -2163.5595 0 1739400 -2163.5598 -2163.5598 19.090781 17.347868 27.668096 12.256379 -2163.5598 0 1739500 -2163.5599 -2163.5599 -2.8426033 -1.2404479 -6.5216224 -0.76573951 -2163.5599 0 1739600 -2163.5599 -2163.5599 -0.3736724 -0.18243232 0.42086599 -1.3594509 -2163.5599 0 1739700 -2163.5599 -2163.5599 0.040317644 0.47284143 -0.37946262 0.027574122 -2163.5599 0 1739800 -2163.5599 -2163.5599 -0.016135363 -0.022382442 0.052955221 -0.078978867 -2163.5599 0 1739900 -2163.5599 -2163.5599 -0.022261648 -0.044511455 -0.013498445 -0.0087750427 -2163.5599 0 1740000 -2163.5599 -2163.5599 -0.0022301518 -0.0093816601 0.0039271849 -0.0012359801 -2163.5599 0 1740100 -2163.5599 -2163.5599 0.00062277939 0.00075849294 0.00048062027 0.00062922495 -2163.5599 0 1740187 -2163.5599 -2163.5599 0.00097541126 -0.00059110469 0.0016650456 0.0018522928 -2163.5599 0 Loop time of 1.33163 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.55215127 -2163.55985844 -2163.55985844 Force two-norm initial, final = 4.90177 9.67793e-06 Force max component initial, final = 4.6718 6.95493e-06 Final line search alpha, max atom move = 1 6.95493e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95015 | 0.95015 | 0.95015 | 0.0 | 71.35 Neigh | 0.21961 | 0.21961 | 0.21961 | 0.0 | 16.49 Comm | 0.053132 | 0.053132 | 0.053132 | 0.0 | 3.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.1077 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 264 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740187 -2164.0417 -2164.0417 -662.88834 289.08766 -314.14642 -1963.6063 -2164.0417 0 1740200 -2164.0569 -2164.0569 -252.62455 -149.32528 -221.59262 -386.95575 -2164.0569 0 1740300 -2164.0602 -2164.0602 -41.08398 -97.147249 -12.21671 -13.88798 -2164.0602 0 1740400 -2164.0603 -2164.0603 -12.850975 -14.034801 -14.370184 -10.14794 -2164.0603 0 1740500 -2164.0603 -2164.0603 -1.1887692 0.5364806 -0.90125799 -3.2015303 -2164.0603 0 1740600 -2164.0603 -2164.0603 -0.24772198 -0.46240236 -0.32976575 0.049002163 -2164.0603 0 1740700 -2164.0603 -2164.0603 0.13875675 0.20319577 0.077505559 0.13556892 -2164.0603 0 1740800 -2164.0603 -2164.0603 -0.013809856 -0.040211755 -0.0099373352 0.0087195224 -2164.0603 0 1740900 -2164.0603 -2164.0603 -0.0012973849 -0.01498416 0.0092882935 0.0018037115 -2164.0603 0 1741000 -2164.0603 -2164.0603 0.00060941951 0.00064234616 0.00056119456 0.0006247178 -2164.0603 0 1741100 -2164.0603 -2164.0603 5.9622689e-07 3.1408343e-05 -1.2656191e-05 -1.6963472e-05 -2164.0603 0 1741200 -2164.0603 -2164.0603 1.1768307e-07 -9.8803053e-06 6.1749489e-06 4.0584056e-06 -2164.0603 0 1741280 -2164.0603 -2164.0603 1.8706724e-08 2.615002e-07 -5.2218075e-08 -1.5316195e-07 -2164.0603 0 Loop time of 1.5755 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.04165124 -2164.06032229 -2164.06032229 Force two-norm initial, final = 7.67382 1.78394e-09 Force max component initial, final = 7.37198 9.81542e-10 Final line search alpha, max atom move = 1 9.81542e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 71.34 Neigh | 0.26367 | 0.26367 | 0.26367 | 0.0 | 16.74 Comm | 0.062057 | 0.062057 | 0.062057 | 0.0 | 3.94 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1245 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 318 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741280 -2164.6985 -2164.6985 -870.30069 405.526 -423.74312 -2592.6849 -2164.6985 0 1741300 -2164.7271 -2164.7271 -37.77458 -43.226729 -41.35183 -28.745181 -2164.7271 0 1741400 -2164.7313 -2164.7313 5.729664 -6.5189553 8.7475214 14.960426 -2164.7313 0 1741500 -2164.7315 -2164.7315 4.4377545 6.9197586 -0.29744787 6.6909529 -2164.7315 0 1741600 -2164.7315 -2164.7315 2.2774856 6.2979546 3.0279166 -2.4934145 -2164.7315 0 1741700 -2164.7315 -2164.7315 0.73878146 -1.1592846 0.36895016 3.0066789 -2164.7315 0 1741800 -2164.7315 -2164.7315 -1.1623563 -1.8587678 -1.1150979 -0.51320308 -2164.7315 0 1741900 -2164.7315 -2164.7315 0.018273328 -0.0018668226 -0.13550084 0.19218765 -2164.7315 0 1742000 -2164.7315 -2164.7315 -0.0086692667 -0.0088903101 -0.017914989 0.00079749931 -2164.7315 0 1742027 -2164.7315 -2164.7315 -0.017584534 -0.025155537 -0.11492989 0.087331827 -2164.7315 0 Loop time of 1.17588 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.6985207 -2164.73152791 -2164.73152791 Force two-norm initial, final = 10.1488 0.000551041 Force max component initial, final = 9.73194 0.00043131 Final line search alpha, max atom move = 1 0.00043131 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75508 | 0.75508 | 0.75508 | 0.0 | 64.21 Neigh | 0.28503 | 0.28503 | 0.28503 | 0.0 | 24.24 Comm | 0.049595 | 0.049595 | 0.049595 | 0.0 | 4.22 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.08535 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 344 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742027 -2165.5075 -2165.5075 -1066.5463 483.35714 -554.78864 -3128.2074 -2165.5075 0 1742100 -2165.5551 -2165.5551 -81.794584 -140.25426 39.38118 -144.51067 -2165.5551 0 1742200 -2165.5565 -2165.5565 -1.264048 -7.4712404 -3.6344376 7.3135339 -2165.5565 0 1742300 -2165.5565 -2165.5565 4.7618259 1.3276752 12.168744 0.78905834 -2165.5565 0 1742400 -2165.5565 -2165.5565 -0.19403537 -0.12088802 -0.20211641 -0.25910168 -2165.5565 0 1742500 -2165.5565 -2165.5565 0.041765087 0.0052668676 0.12778696 -0.0077585615 -2165.5565 0 1742600 -2165.5565 -2165.5565 -0.012642381 -0.032326756 -0.041331981 0.035731594 -2165.5565 0 1742680 -2165.5565 -2165.5565 -0.020479636 -0.078053384 -0.010630041 0.027244516 -2165.5565 0 Loop time of 1.04944 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 = -2165.50748854 -2165.55650631 -2165.55650631 Force two-norm initial, final = 12.2677 0.000318858 Force max component initial, final = 11.7392 0.000292805 Final line search alpha, max atom move = 1 0.000292805 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66124 | 0.66124 | 0.66124 | 0.0 | 63.01 Neigh | 0.26747 | 0.26747 | 0.26747 | 0.0 | 25.49 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 4.27 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.07526 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 320 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742680 -2166.4376 -2166.4376 -1208.6479 568.76864 -667.50308 -3527.2093 -2166.4376 0 1742700 -2166.4905 -2166.4905 -353.38302 -532.95502 -31.452124 -495.7419 -2166.4905 0 1742800 -2166.5008 -2166.5008 -111.34063 -170.47033 -147.00369 -16.547852 -2166.5008 0 1742900 -2166.501 -2166.501 23.214459 24.763685 18.76632 26.113374 -2166.501 0 1743000 -2166.501 -2166.501 5.4381756 -2.4383801 17.133218 1.6196893 -2166.501 0 1743100 -2166.501 -2166.501 -0.25552247 -1.3706225 -0.29953498 0.90359006 -2166.501 0 1743200 -2166.501 -2166.501 -0.13774326 0.21260359 0.54294507 -1.1687784 -2166.501 0 1743300 -2166.501 -2166.501 -0.050890534 -0.1125714 0.053273621 -0.093373827 -2166.501 0 1743400 -2166.501 -2166.501 -0.0040401535 -0.015655939 0.023495425 -0.019959947 -2166.501 0 1743481 -2166.501 -2166.501 -0.0090619479 -0.010416842 -0.0045045433 -0.012264459 -2166.501 0 Loop time of 1.25922 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.43760483 -2166.50101362 -2166.50101362 Force two-norm initial, final = 13.871 6.2707e-05 Force max component initial, final = 13.2327 4.60134e-05 Final line search alpha, max atom move = 1 4.60134e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80975 | 0.80975 | 0.80975 | 0.0 | 64.31 Neigh | 0.30291 | 0.30291 | 0.30291 | 0.0 | 24.06 Comm | 0.053368 | 0.053368 | 0.053368 | 0.0 | 4.24 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.09231 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 362 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743481 -2167.4318 -2167.4318 -1242.0843 670.46406 -746.49957 -3650.2174 -2167.4318 0 1743500 -2167.4925 -2167.4925 -148.97408 18.414515 40.532351 -505.8691 -2167.4925 0 1743600 -2167.5002 -2167.5002 -25.614715 -40.351915 -19.105938 -17.386293 -2167.5002 0 1743700 -2167.5013 -2167.5013 0.075900541 1.3275972 4.5831374 -5.683033 -2167.5013 0 1743800 -2167.5013 -2167.5013 0.055763244 -0.31378225 0.18385983 0.29721215 -2167.5013 0 1743900 -2167.5013 -2167.5013 -1.3637528 0.34347363 -4.7664705 0.33173834 -2167.5013 0 1744000 -2167.5014 -2167.5014 -4.9510449 -12.412102 -4.8316126 2.3905799 -2167.5014 0 1744100 -2167.5014 -2167.5014 0.0080013187 0.018554441 0.030717025 -0.025267511 -2167.5014 0 1744200 -2167.5014 -2167.5014 -0.01184561 -0.0086846806 -0.01833558 -0.0085165692 -2167.5014 0 1744300 -2167.5014 -2167.5014 0.00077020053 7.7222776e-05 0.0012871146 0.00094626422 -2167.5014 0 1744400 -2167.5014 -2167.5014 1.8250338e-07 -3.4667951e-06 1.1701885e-05 -7.6875796e-06 -2167.5014 0 1744446 -2167.5014 -2167.5014 3.632366e-08 1.7446773e-07 2.2007291e-07 -2.8556966e-07 -2167.5014 0 Loop time of 1.46867 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.43177602 -2167.50135026 -2167.50135026 Force two-norm initial, final = 14.4463 2.47506e-09 Force max component initial, final = 13.6896 1.07105e-09 Final line search alpha, max atom move = 1 1.07105e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97804 | 0.97804 | 0.97804 | 0.0 | 66.59 Neigh | 0.31732 | 0.31732 | 0.31732 | 0.0 | 21.61 Comm | 0.061045 | 0.061045 | 0.061045 | 0.0 | 4.16 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1112 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 380 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744446 -2168.383 -2168.383 -1166.5589 728.63855 -813.62072 -3414.6947 -2168.383 0 1744500 -2168.4414 -2168.4414 -93.578132 -17.174535 39.039877 -302.59974 -2168.4414 0 1744600 -2168.4447 -2168.4447 7.4804181 -19.813425 -1.4373919 43.692071 -2168.4447 0 1744700 -2168.4447 -2168.4447 1.0500533 13.106202 9.58329 -19.539332 -2168.4447 0 1744800 -2168.4447 -2168.4447 1.5728539 1.3757193 0.84303534 2.4998071 -2168.4447 0 1744900 -2168.4447 -2168.4447 -3.3745283 -2.7620573 -3.6979396 -3.6635879 -2168.4447 0 1745000 -2168.4447 -2168.4447 0.16204025 0.11794529 0.27574374 0.092431708 -2168.4447 0 1745100 -2168.4447 -2168.4447 0.14740942 0.17841106 0.088664618 0.17515259 -2168.4447 0 1745200 -2168.4447 -2168.4447 0.041418328 0.019166354 0.16911216 -0.064023526 -2168.4447 0 1745300 -2168.4447 -2168.4447 0.013674137 -0.0027166682 0.023047398 0.02069168 -2168.4447 0 1745400 -2168.4447 -2168.4447 0.0088255586 0.030373936 0.0080796219 -0.011976882 -2168.4447 0 1745500 -2168.4447 -2168.4447 0.0090690653 -0.056586711 0.010121081 0.073672826 -2168.4447 0 1745554 -2168.4447 -2168.4447 -0.052929699 -0.07656063 -0.0088405406 -0.073387926 -2168.4447 0 Loop time of 1.63176 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.38295419 -2168.44474754 -2168.44474754 Force two-norm initial, final = 13.6757 0.000439476 Force max component initial, final = 12.8021 0.000286897 Final line search alpha, max atom move = 1 0.000286897 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 68.78 Neigh | 0.29759 | 0.29759 | 0.29759 | 0.0 | 18.24 Comm | 0.065303 | 0.065303 | 0.065303 | 0.0 | 4.00 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.1453 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 352 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745554 -2169.1321 -2169.1321 -900.83734 763.26414 -826.34221 -2639.434 -2169.1321 0 1745600 -2169.1662 -2169.1662 156.16861 135.70043 135.86613 196.93928 -2169.1662 0 1745700 -2169.1689 -2169.1689 29.154511 19.294015 14.444538 53.724978 -2169.1689 0 1745800 -2169.1691 -2169.1691 -0.80652119 0.65404862 0.75384514 -3.8274573 -2169.1691 0 1745900 -2169.1691 -2169.1691 2.8160605 -4.3238918 9.141481 3.6305924 -2169.1691 0 1746000 -2169.1691 -2169.1691 0.25716828 0.29984716 0.56664904 -0.094991347 -2169.1691 0 1746100 -2169.1691 -2169.1691 0.19225679 0.26590419 -0.11545044 0.42631663 -2169.1691 0 1746200 -2169.1691 -2169.1691 -0.095977975 -0.10199712 -0.047476152 -0.13846065 -2169.1691 0 1746300 -2169.1691 -2169.1691 -0.086041158 -0.11764663 0.42119227 -0.56166911 -2169.1691 0 1746400 -2169.1691 -2169.1691 -0.088253819 0.13769432 -0.26893108 -0.13352469 -2169.1691 0 1746494 -2169.1691 -2169.1691 -0.042808907 -0.084388451 0.14318868 -0.18722695 -2169.1691 0 Loop time of 1.43778 on 1 procs for 940 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 = -2169.13206374 -2169.16909113 -2169.16909113 Force two-norm initial, final = 10.932 0.00115547 Force max component initial, final = 9.8925 0.000701763 Final line search alpha, max atom move = 1 0.000701763 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95479 | 0.95479 | 0.95479 | 0.0 | 66.41 Neigh | 0.31326 | 0.31326 | 0.31326 | 0.0 | 21.79 Comm | 0.06009 | 0.06009 | 0.06009 | 0.0 | 4.18 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1086 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 376 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746494 -2169.4765 -2169.4765 -389.6967 780.22253 -755.18015 -1194.1325 -2169.4765 0 1746500 -2169.4815 -2169.4815 -309.54067 -191.40317 -1125.786 388.5672 -2169.4815 0 1746600 -2169.4842 -2169.4842 -48.879996 17.88655 -102.24886 -62.277675 -2169.4842 0 1746700 -2169.4843 -2169.4843 -0.6707248 4.3535604 -5.89893 -0.46680488 -2169.4843 0 1746800 -2169.4843 -2169.4843 0.49720942 0.42620803 0.30541948 0.76000075 -2169.4843 0 1746900 -2169.4843 -2169.4843 -0.076324421 -0.11423822 -0.38268067 0.26794562 -2169.4843 0 1747000 -2169.4843 -2169.4843 -0.036750741 -0.28018167 -0.042067576 0.21199703 -2169.4843 0 1747100 -2169.4843 -2169.4843 0.031660332 0.027737218 0.056402192 0.010841584 -2169.4843 0 1747160 -2169.4843 -2169.4843 0.19914239 0.22895553 0.23073053 0.13774111 -2169.4843 0 Loop time of 1.02338 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.47652088 -2169.48432443 -2169.48432443 Force two-norm initial, final = 6.11408 0.00136544 Force max component initial, final = 4.47456 0.000864604 Final line search alpha, max atom move = 1 0.000864604 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68598 | 0.68598 | 0.68598 | 0.0 | 67.03 Neigh | 0.21768 | 0.21768 | 0.21768 | 0.0 | 21.27 Comm | 0.042135 | 0.042135 | 0.042135 | 0.0 | 4.12 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.07682 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48476 ave 48476 max 48476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48476 Ave neighs/atom = 417.897 Neighbor list builds = 262 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747160 -2169.2462 -2169.2462 315.13826 719.10357 -616.80906 843.12025 -2169.2462 0 1747200 -2169.2497 -2169.2497 -0.70051446 -11.443385 -12.176377 21.518219 -2169.2497 0 1747300 -2169.2499 -2169.2499 -0.40156612 -0.10650918 -0.2381214 -0.86006779 -2169.2499 0 1747400 -2169.2499 -2169.2499 0.20123813 1.8647936 -0.68948738 -0.57159183 -2169.2499 0 1747500 -2169.2499 -2169.2499 0.50625885 0.90388931 0.57337058 0.041516649 -2169.2499 0 1747600 -2169.2499 -2169.2499 -0.028500317 -0.032190979 -0.073746055 0.020436084 -2169.2499 0 1747700 -2169.2499 -2169.2499 0.0076451849 0.034077588 0.0024135446 -0.013555578 -2169.2499 0 1747800 -2169.2499 -2169.2499 4.9478346e-05 -0.0005291601 -0.00019868077 0.00087627591 -2169.2499 0 1747835 -2169.2499 -2169.2499 0.002591582 0.0026171742 0.0031965107 0.0019610611 -2169.2499 0 Loop time of 0.943306 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.24619679 -2169.24991364 -2169.24991364 Force two-norm initial, final = 4.79424 1.86069e-05 Force max component initial, final = 3.15898 1.19787e-05 Final line search alpha, max atom move = 1 1.19787e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68526 | 0.68526 | 0.68526 | 0.0 | 72.64 Neigh | 0.14366 | 0.14366 | 0.14366 | 0.0 | 15.23 Comm | 0.037151 | 0.037151 | 0.037151 | 0.0 | 3.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.07648 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747835 -2168.4152 -2168.4152 1116.0685 605.01992 -381.92253 3125.1082 -2168.4152 0 1747900 -2168.4584 -2168.4584 61.150559 49.424584 60.742222 73.284872 -2168.4584 0 1748000 -2168.4601 -2168.4601 4.4294466 -8.2387002 9.8812703 11.64577 -2168.4601 0 1748100 -2168.4602 -2168.4602 -4.5324303 -2.9781575 -10.728251 0.10911789 -2168.4602 0 1748200 -2168.4602 -2168.4602 0.057468089 -0.1129713 0.10002836 0.1853472 -2168.4602 0 1748300 -2168.4602 -2168.4602 0.48712559 -0.031399053 1.5149532 -0.02217741 -2168.4602 0 1748400 -2168.4602 -2168.4602 -0.063723093 -0.15192039 -0.16643486 0.12718597 -2168.4602 0 1748500 -2168.4602 -2168.4602 -0.14670451 0.98765642 -0.71401732 -0.71375264 -2168.4602 0 1748600 -2168.4602 -2168.4602 -0.0068532393 0.063433146 -0.050188205 -0.033804658 -2168.4602 0 1748700 -2168.4602 -2168.4602 -0.0062118656 -0.0083615564 0.017059245 -0.027333286 -2168.4602 0 1748783 -2168.4602 -2168.4602 -0.09818278 -0.15059577 -0.12247035 -0.021482216 -2168.4602 0 Loop time of 1.44694 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.41516141 -2168.46018345 -2168.46018345 Force two-norm initial, final = 12.2376 0.000897587 Force max component initial, final = 11.7099 0.000564432 Final line search alpha, max atom move = 1 0.000564432 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95724 | 0.95724 | 0.95724 | 0.0 | 66.16 Neigh | 0.32039 | 0.32039 | 0.32039 | 0.0 | 22.14 Comm | 0.059922 | 0.059922 | 0.059922 | 0.0 | 4.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.1084 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 387 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748783 -2167.1392 -2167.1392 1741.6682 382.05625 -175.47891 5018.4272 -2167.1392 0 1748800 -2167.2331 -2167.2331 -460.7199 -350.633 -525.47504 -506.05165 -2167.2331 0 1748900 -2167.2494 -2167.2494 -126.16691 -13.453769 -228.64138 -136.40558 -2167.2494 0 1749000 -2167.2499 -2167.2499 -7.9969434 0.36803856 -2.250208 -22.108661 -2167.2499 0 1749100 -2167.2499 -2167.2499 1.742289 2.2446857 1.0099674 1.9722141 -2167.2499 0 1749200 -2167.2499 -2167.2499 0.34498973 -0.94021608 -2.8984498 4.8736351 -2167.2499 0 1749300 -2167.2499 -2167.2499 -0.0056931194 -0.37288596 0.29031926 0.065487345 -2167.2499 0 1749400 -2167.2499 -2167.2499 -0.23296516 -0.49113825 -0.10212699 -0.10563022 -2167.2499 0 1749500 -2167.2499 -2167.2499 0.017126114 -0.0033066162 0.027368909 0.027316049 -2167.2499 0 1749600 -2167.2499 -2167.2499 0.0069826103 0.0023942308 0.01576184 0.0027917601 -2167.2499 0 1749700 -2167.2499 -2167.2499 0.026928617 0.041338664 0.017675774 0.021771412 -2167.2499 0 1749800 -2167.2499 -2167.2499 0.0034547179 0.0048364826 0.0062472346 -0.00071956359 -2167.2499 0 1749801 -2167.2499 -2167.2499 -0.0093086574 -0.010922387 -0.015044091 -0.0019594939 -2167.2499 0 Loop time of 1.5671 on 1 procs for 1018 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.13916 -2167.24993385 -2167.24993385 Force two-norm initial, final = 19.2421 8.33859e-05 Force max component initial, final = 18.8089 5.64071e-05 Final line search alpha, max atom move = 1 5.64071e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 65.76 Neigh | 0.35282 | 0.35282 | 0.35282 | 0.0 | 22.51 Comm | 0.065588 | 0.065588 | 0.065588 | 0.0 | 4.19 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.117 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48404 ave 48404 max 48404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48404 Ave neighs/atom = 417.276 Neighbor list builds = 424 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749801 -2165.6546 -2165.6546 2097.5389 114.16915 -9.1071229 6187.5546 -2165.6546 0 1749900 -2165.8143 -2165.8143 70.98899 71.270456 28.624932 113.07158 -2165.8143 0 1750000 -2165.8159 -2165.8159 42.898907 66.080539 62.146323 0.46985846 -2165.8159 0 1750100 -2165.8162 -2165.8162 -9.24997 -53.143368 -19.421228 44.814685 -2165.8162 0 1750200 -2165.8162 -2165.8162 -1.0875864 1.0708533 -2.7187944 -1.614818 -2165.8162 0 1750300 -2165.8162 -2165.8162 -0.024845534 -0.24345802 -0.049252798 0.21817421 -2165.8162 0 1750398 -2165.8162 -2165.8162 0.0041892766 -0.0058975529 0.0029284288 0.015536954 -2165.8162 0 Loop time of 1.02955 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.65460126 -2165.81618388 -2165.81618388 Force two-norm initial, final = 23.6503 0.000142992 Force max component initial, final = 23.1999 5.82503e-05 Final line search alpha, max atom move = 1 5.82503e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60485 | 0.60485 | 0.60485 | 0.0 | 58.75 Neigh | 0.3086 | 0.3086 | 0.3086 | 0.0 | 29.97 Comm | 0.045884 | 0.045884 | 0.045884 | 0.0 | 4.46 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.06962 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 371 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750398 -2164.1538 -2164.1538 2218.3235 -87.841225 103.05307 6639.7587 -2164.1538 0 1750400 -2164.1642 -2164.1642 -90.375404 224.6615 255.68754 -751.47526 -2164.1642 0 1750500 -2164.3281 -2164.3281 69.5723 28.442426 127.31518 52.959297 -2164.3281 0 1750600 -2164.3334 -2164.3334 -28.195581 3.9056315 -84.092454 -4.3999201 -2164.3334 0 1750700 -2164.3335 -2164.3335 -21.080955 -31.629436 -17.136784 -14.476646 -2164.3335 0 1750800 -2164.3335 -2164.3335 -3.9410307 5.3459539 -6.1022662 -11.06678 -2164.3335 0 1750900 -2164.3335 -2164.3335 -2.6976204 -6.9974256 -3.2485119 2.1530764 -2164.3335 0 1751000 -2164.3335 -2164.3335 -0.034169634 -0.0034966067 -0.14256949 0.043557193 -2164.3335 0 1751100 -2164.3335 -2164.3335 -0.05693566 -0.004823865 -0.081419064 -0.08456405 -2164.3335 0 1751200 -2164.3335 -2164.3335 -0.051404863 -0.044062917 -0.13068671 0.020535037 -2164.3335 0 1751300 -2164.3335 -2164.3335 0.0063550282 0.0067417462 -0.0043030461 0.016626385 -2164.3335 0 1751400 -2164.3335 -2164.3335 -0.0029266486 -0.003586024 0.010168164 -0.015362086 -2164.3335 0 1751419 -2164.3335 -2164.3335 -0.019076614 -0.017147132 -0.016424792 -0.023657919 -2164.3335 0 Loop time of 1.58094 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.15377374 -2164.33354382 -2164.33354382 Force two-norm initial, final = 25.3767 0.000127409 Force max component initial, final = 24.9075 8.87411e-05 Final line search alpha, max atom move = 1 8.87411e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 65.30 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 23.00 Comm | 0.066335 | 0.066335 | 0.066335 | 0.0 | 4.20 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.1175 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 438 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751419 -2162.748 -2162.748 2148.9717 -214.37947 152.11923 6509.1752 -2162.748 0 1751500 -2162.9135 -2162.9135 235.67007 266.99463 176.33788 263.6777 -2162.9135 0 1751600 -2162.9174 -2162.9174 -128.35227 -77.337227 -206.89905 -100.82054 -2162.9174 0 1751700 -2162.9176 -2162.9176 -1.0300131 -1.1040288 0.48086125 -2.4668718 -2162.9176 0 1751800 -2162.9176 -2162.9176 0.57570991 1.6424385 -2.0609107 2.145602 -2162.9176 0 1751900 -2162.9176 -2162.9176 -0.94828623 -0.86567007 -2.0510704 0.071881772 -2162.9176 0 1752000 -2162.9176 -2162.9176 0.40786817 0.47487529 0.43242819 0.31630103 -2162.9176 0 1752100 -2162.9176 -2162.9176 -0.01416792 -0.0090859774 -0.0036838035 -0.029733981 -2162.9176 0 1752200 -2162.9176 -2162.9176 0.00064777598 -0.0026474535 -8.3362264e-05 0.0046741437 -2162.9176 0 Loop time of 1.32838 on 1 procs for 781 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 = -2162.74803939 -2162.91763802 -2162.91763802 Force two-norm initial, final = 24.8914 3.44482e-05 Force max component initial, final = 24.4304 1.75423e-05 Final line search alpha, max atom move = 1 1.75423e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78926 | 0.78926 | 0.78926 | 0.0 | 59.42 Neigh | 0.38839 | 0.38839 | 0.38839 | 0.0 | 29.24 Comm | 0.058715 | 0.058715 | 0.058715 | 0.0 | 4.42 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.09119 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 470 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752200 -2161.4906 -2161.4906 1976.4365 -295.35265 167.43761 6057.2245 -2161.4906 0 1752300 -2161.6338 -2161.6338 181.16863 161.81268 88.652946 293.04027 -2161.6338 0 1752400 -2161.6351 -2161.6351 -51.745185 -79.545559 -61.640311 -14.049685 -2161.6351 0 1752500 -2161.6352 -2161.6352 1.6986542 3.2551046 1.4984137 0.34244422 -2161.6352 0 1752600 -2161.6352 -2161.6352 0.66489701 1.0784805 -0.022638945 0.93884947 -2161.6352 0 1752700 -2161.6352 -2161.6352 -2.1994576 -1.2743527 -0.48842789 -4.8355923 -2161.6352 0 1752800 -2161.6352 -2161.6352 0.12071928 0.18240861 0.09132378 0.088425446 -2161.6352 0 1752877 -2161.6352 -2161.6352 -0.17877237 -0.14231893 -0.33211245 -0.061885724 -2161.6352 0 Loop time of 1.16014 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.49060942 -2161.63518901 -2161.63518901 Force two-norm initial, final = 23.1749 0.00148903 Force max component initial, final = 22.7461 0.00124771 Final line search alpha, max atom move = 1 0.00124771 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6831 | 0.6831 | 0.6831 | 0.0 | 58.88 Neigh | 0.34607 | 0.34607 | 0.34607 | 0.0 | 29.83 Comm | 0.051626 | 0.051626 | 0.051626 | 0.0 | 4.45 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.07863 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 420 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752877 -2160.408 -2160.408 1711.2869 -339.35096 169.8238 5303.3879 -2160.408 0 1752900 -2160.5063 -2160.5063 -37.374521 0.17480511 -7.7006518 -104.59772 -2160.5063 0 1753000 -2160.5196 -2160.5196 -3.4308345 3.8964893 -4.2564307 -9.9325621 -2160.5196 0 1753100 -2160.5201 -2160.5201 -2.1536832 -3.9262778 -2.3662154 -0.1685563 -2160.5201 0 1753200 -2160.5201 -2160.5201 -0.84986946 0.58720572 -2.5431639 -0.59365018 -2160.5201 0 1753300 -2160.5201 -2160.5201 1.9772563 0.71717458 3.1852823 2.029312 -2160.5201 0 1753400 -2160.5201 -2160.5201 1.8509834 4.9580099 -1.1341162 1.7290563 -2160.5201 0 1753500 -2160.5201 -2160.5201 -0.46249816 -0.53934902 -0.173525 -0.67462046 -2160.5201 0 1753600 -2160.5201 -2160.5201 0.064720062 0.0043832699 0.00030096853 0.18947595 -2160.5201 0 1753700 -2160.5201 -2160.5201 -0.0035342371 -0.000135747 -0.0036119683 -0.0068549962 -2160.5201 0 1753773 -2160.5201 -2160.5201 0.00017386136 0.0044969754 0.0024631279 -0.0064385193 -2160.5201 0 Loop time of 1.39809 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.40796398 -2160.52009865 -2160.52009865 Force two-norm initial, final = 20.3167 3.10924e-05 Force max component initial, final = 19.9254 2.41898e-05 Final line search alpha, max atom move = 1 2.41898e-05 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90387 | 0.90387 | 0.90387 | 0.0 | 64.65 Neigh | 0.33041 | 0.33041 | 0.33041 | 0.0 | 23.63 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 4.25 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1033 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 402 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753773 -2159.499 -2159.499 1428.3927 -351.30627 131.06099 4505.4233 -2159.499 0 1753800 -2159.5722 -2159.5722 -515.28636 -914.00135 -147.077 -484.78072 -2159.5722 0 1753900 -2159.5804 -2159.5804 -5.7682118 -4.685813 -5.709263 -6.9095593 -2159.5804 0 1754000 -2159.5805 -2159.5805 0.78250377 3.6120945 -6.0401492 4.775566 -2159.5805 0 1754100 -2159.5805 -2159.5805 3.6445571 2.2705415 8.8471789 -0.18404912 -2159.5805 0 1754200 -2159.5805 -2159.5805 0.1467607 -0.74622243 0.41700363 0.7695009 -2159.5805 0 1754300 -2159.5805 -2159.5805 0.89407628 0.88501426 1.0486722 0.74854243 -2159.5805 0 1754400 -2159.5805 -2159.5805 -0.033626128 -0.059762534 -0.038822345 -0.002293506 -2159.5805 0 1754500 -2159.5805 -2159.5805 -0.040082802 -0.069313446 -0.011398213 -0.039536747 -2159.5805 0 1754600 -2159.5805 -2159.5805 0.0034232759 0.0039033537 0.0013890756 0.0049773983 -2159.5805 0 1754695 -2159.5805 -2159.5805 -0.00049280175 -0.00070903433 -0.0006449234 -0.00012444751 -2159.5805 0 Loop time of 1.36381 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 = -2159.4990024 -2159.58052581 -2159.58052581 Force two-norm initial, final = 17.2765 7.11724e-06 Force max component initial, final = 16.935 2.66629e-06 Final line search alpha, max atom move = 1 2.66629e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92972 | 0.92972 | 0.92972 | 0.0 | 68.17 Neigh | 0.27235 | 0.27235 | 0.27235 | 0.0 | 19.97 Comm | 0.055983 | 0.055983 | 0.055983 | 0.0 | 4.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1047 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 330 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754695 -2158.7611 -2158.7611 1152.5916 -328.85503 117.03035 3669.5994 -2158.7611 0 1754700 -2158.7886 -2158.7886 -4711.3378 -5736.4282 -5801.6696 -2595.9156 -2158.7886 0 1754800 -2158.8156 -2158.8156 70.815214 0.37473882 22.833833 189.23707 -2158.8156 0 1754900 -2158.816 -2158.816 -1.2126182 -1.4421352 -1.5273843 -0.66833503 -2158.816 0 1755000 -2158.816 -2158.816 -3.3426013 -4.9454434 0.95137342 -6.033734 -2158.816 0 1755100 -2158.816 -2158.816 -0.24644646 0.72221065 -0.11183221 -1.3497178 -2158.816 0 1755200 -2158.816 -2158.816 -0.16831691 -0.45218059 -0.010355134 -0.042415013 -2158.816 0 1755300 -2158.816 -2158.816 -0.0086651446 -0.010985592 -0.053567199 0.038557357 -2158.816 0 1755400 -2158.816 -2158.816 -0.0016517212 -0.0016355753 -0.0015044985 -0.0018150899 -2158.816 0 1755500 -2158.816 -2158.816 -0.00035856899 0.00010550581 -0.00064606738 -0.00053514539 -2158.816 0 1755566 -2158.816 -2158.816 5.3574352e-05 0.00023120728 -0.00036024142 0.0002897572 -2158.816 0 Loop time of 1.31998 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.76109584 -2158.81603125 -2158.81603125 Force two-norm initial, final = 14.0886 1.95159e-06 Force max component initial, final = 13.7987 1.355e-06 Final line search alpha, max atom move = 1 1.355e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87562 | 0.87562 | 0.87562 | 0.0 | 66.34 Neigh | 0.28969 | 0.28969 | 0.28969 | 0.0 | 21.95 Comm | 0.05471 | 0.05471 | 0.05471 | 0.0 | 4.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.09904 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 354 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755566 -2158.1883 -2158.1883 911.3912 -244.14019 105.75771 2872.5561 -2158.1883 0 1755600 -2158.2193 -2158.2193 -79.233406 -35.996019 -104.73958 -96.964617 -2158.2193 0 1755700 -2158.222 -2158.222 -45.980094 -22.704239 -95.165485 -20.070556 -2158.222 0 1755800 -2158.2222 -2158.2222 -3.5162283 -7.6585351 -3.2946149 0.40446522 -2158.2222 0 1755900 -2158.2222 -2158.2222 0.56852735 1.665276 -0.47341249 0.51371854 -2158.2222 0 1756000 -2158.2222 -2158.2222 0.80082109 -1.7321632 2.699544 1.4350825 -2158.2222 0 1756100 -2158.2222 -2158.2222 -0.16365537 -0.66258663 0.465827 -0.29420649 -2158.2222 0 1756200 -2158.2222 -2158.2222 0.05482477 0.15444235 -0.19670877 0.20674073 -2158.2222 0 1756300 -2158.2222 -2158.2222 0.0472723 0.036223626 0.015240985 0.090352289 -2158.2222 0 1756400 -2158.2222 -2158.2222 0.0055068866 0.02229952 -0.019397058 0.013618198 -2158.2222 0 1756406 -2158.2222 -2158.2222 0.064403761 0.074791466 0.13181851 -0.013398696 -2158.2222 0 Loop time of 1.32397 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.18833207 -2158.22217272 -2158.22217272 Force two-norm initial, final = 11.0251 0.000582032 Force max component initial, final = 10.8051 0.000495951 Final line search alpha, max atom move = 1 0.000495951 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84405 | 0.84405 | 0.84405 | 0.0 | 63.75 Neigh | 0.32687 | 0.32687 | 0.32687 | 0.0 | 24.69 Comm | 0.056147 | 0.056147 | 0.056147 | 0.0 | 4.24 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.09593 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48100 ave 48100 max 48100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48100 Ave neighs/atom = 414.655 Neighbor list builds = 398 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756406 -2157.776 -2157.776 637.27636 -214.29036 65.332082 2060.7874 -2157.776 0 1756500 -2157.7934 -2157.7934 56.14741 97.018447 23.043295 48.380487 -2157.7934 0 1756600 -2157.7937 -2157.7937 1.9661608 -1.1417156 8.9658103 -1.9256123 -2157.7937 0 1756700 -2157.7937 -2157.7937 -1.9037532 -3.4499124 0.89524157 -3.1565886 -2157.7937 0 1756800 -2157.7937 -2157.7937 0.54218002 0.020125761 1.0726138 0.53380049 -2157.7937 0 1756900 -2157.7937 -2157.7937 -0.00095186314 -0.0062246932 0.00056040281 0.002808701 -2157.7937 0 1756949 -2157.7937 -2157.7937 0.0017955971 0.004429728 0.0048824152 -0.0039253518 -2157.7937 0 Loop time of 0.919629 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 = -2157.77601573 -2157.79373723 -2157.79373723 Force two-norm initial, final = 7.92288 3.88016e-05 Force max component initial, final = 7.75366 1.83731e-05 Final line search alpha, max atom move = 1 1.83731e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 59.49 Neigh | 0.26814 | 0.26814 | 0.26814 | 0.0 | 29.16 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 4.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.06317 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 324 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756949 -2157.5181 -2157.5181 392.27796 -145.88599 36.999782 1285.7201 -2157.5181 0 1757000 -2157.5248 -2157.5248 -38.990489 1.5212198 -14.257024 -104.23566 -2157.5248 0 1757100 -2157.5251 -2157.5251 -21.976627 -2.2548744 -32.874754 -30.800254 -2157.5251 0 1757200 -2157.5251 -2157.5251 -1.5582316 -1.9406498 -2.6782255 -0.055819469 -2157.5251 0 1757300 -2157.5251 -2157.5251 -0.86798112 -1.548793 -1.1261094 0.070959044 -2157.5251 0 1757400 -2157.5251 -2157.5251 0.032912131 0.02621494 0.020838307 0.051683146 -2157.5251 0 1757500 -2157.5251 -2157.5251 0.0092004769 -0.019146906 0.0038545454 0.042893791 -2157.5251 0 1757600 -2157.5251 -2157.5251 -0.0038874099 0.0029614207 -0.0035766348 -0.011047016 -2157.5251 0 1757700 -2157.5251 -2157.5251 -0.015250511 -0.023006039 -0.02261611 -0.00012938395 -2157.5251 0 1757797 -2157.5251 -2157.5251 0.00031918553 -0.00032217658 0.0012225066 5.7226559e-05 -2157.5251 0 Loop time of 1.2273 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.51814084 -2157.52512572 -2157.52512572 Force two-norm initial, final = 4.94738 1.88487e-05 Force max component initial, final = 4.83841 4.60102e-06 Final line search alpha, max atom move = 1 4.60102e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85718 | 0.85718 | 0.85718 | 0.0 | 69.84 Neigh | 0.22208 | 0.22208 | 0.22208 | 0.0 | 18.09 Comm | 0.049851 | 0.049851 | 0.049851 | 0.0 | 4.06 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.09727 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 268 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757797 -2157.4126 -2157.4126 188.48119 -23.715285 44.577236 544.58161 -2157.4126 0 1757800 -2157.4127 -2157.4127 91.178243 60.777701 53.68154 159.07549 -2157.4127 0 1757900 -2157.4139 -2157.4139 -1.551187 1.9887639 -6.0552306 -0.58709434 -2157.4139 0 1758000 -2157.4139 -2157.4139 0.24266798 0.33731241 0.12580725 0.26488427 -2157.4139 0 1758100 -2157.4139 -2157.4139 0.89515702 1.3596174 1.0539019 0.27195179 -2157.4139 0 1758200 -2157.4139 -2157.4139 -0.04312748 0.21254404 -0.15482706 -0.18709942 -2157.4139 0 1758209 -2157.4139 -2157.4139 -0.2074113 -0.022708621 -0.22984588 -0.36967939 -2157.4139 0 Loop time of 0.68541 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.41263426 -2157.41388232 -2157.41388232 Force two-norm initial, final = 2.0894 0.00165456 Force max component initial, final = 2.04961 0.00139135 Final line search alpha, max atom move = 1 0.00139135 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41657 | 0.41657 | 0.41657 | 0.0 | 60.78 Neigh | 0.19001 | 0.19001 | 0.19001 | 0.0 | 27.72 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 4.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.05 Other | | 0.04811 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 232 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758209 -2157.4584 -2157.4584 -59.625576 28.306244 -7.2782613 -199.90471 -2157.4584 0 1758300 -2157.4586 -2157.4586 -5.0329375 -4.8688796 -3.49698 -6.7329528 -2157.4586 0 1758400 -2157.4586 -2157.4586 -0.03700596 0.006975976 -0.096199051 -0.021794806 -2157.4586 0 1758500 -2157.4586 -2157.4586 0.062677406 -0.016808216 0.10941132 0.095429117 -2157.4586 0 1758579 -2157.4586 -2157.4586 -0.0020281818 -0.0019271003 -0.0050496612 0.0008922161 -2157.4586 0 Loop time of 0.57567 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.45840212 -2157.45858047 -2157.45858047 Force two-norm initial, final = 0.772458 4.63152e-05 Force max component initial, final = 0.752411 1.90059e-05 Final line search alpha, max atom move = 1 1.90059e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37443 | 0.37443 | 0.37443 | 0.0 | 65.04 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 23.21 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 4.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.04281 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 164 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758579 -2157.655 -2157.655 -273.25445 107.33897 -14.28484 -912.81749 -2157.655 0 1758600 -2157.6581 -2157.6581 202.26584 141.12904 202.50489 263.1636 -2157.6581 0 1758700 -2157.6588 -2157.6588 0.064050247 -8.5306363 -1.4834965 10.206283 -2157.6588 0 1758800 -2157.6588 -2157.6588 0.32605248 -0.59759728 2.5840306 -1.0082759 -2157.6588 0 1758900 -2157.6588 -2157.6588 0.37600813 -0.085441614 0.41517016 0.79829585 -2157.6588 0 1759000 -2157.6588 -2157.6588 0.058845916 -0.045074134 0.077730113 0.14388177 -2157.6588 0 1759100 -2157.6588 -2157.6588 -0.043204315 0.0092103569 -0.081198153 -0.057625149 -2157.6588 0 1759200 -2157.6588 -2157.6588 -0.018889403 -0.029948596 -0.01558428 -0.011135334 -2157.6588 0 1759300 -2157.6588 -2157.6588 -0.001076408 0.0040649099 -0.0091922314 0.0018980975 -2157.6588 0 1759400 -2157.6588 -2157.6588 0.0035880194 -0.0029770318 0.0036694507 0.010071639 -2157.6588 0 1759498 -2157.6588 -2157.6588 -0.00019109998 -4.4872178e-05 -0.00050450009 -2.392768e-05 -2157.6588 0 Loop time of 1.30749 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.65504777 -2157.65878749 -2157.65878749 Force two-norm initial, final = 3.5137 1.92372e-06 Force max component initial, final = 3.43564 1.89867e-06 Final line search alpha, max atom move = 1 1.89867e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92694 | 0.92694 | 0.92694 | 0.0 | 70.90 Neigh | 0.22144 | 0.22144 | 0.22144 | 0.0 | 16.94 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 4.03 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1054 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759498 -2158.0056 -2158.0056 -492.8324 176.10808 -43.131322 -1611.4739 -2158.0056 0 1759500 -2158.0062 -2158.0062 -145.44777 -179.95836 -185.70645 -70.678502 -2158.0062 0 1759600 -2158.0172 -2158.0172 -23.591701 3.0316019 -75.884646 2.0779409 -2158.0172 0 1759700 -2158.0174 -2158.0174 13.36268 24.328302 17.961639 -2.2019008 -2158.0174 0 1759800 -2158.0174 -2158.0174 -5.1313482 -14.092531 3.6539061 -4.9554201 -2158.0174 0 1759900 -2158.0175 -2158.0175 -1.9274749 -4.533397 1.2759274 -2.524955 -2158.0175 0 1760000 -2158.0175 -2158.0175 0.20669153 0.96180402 -1.3551122 1.0133827 -2158.0175 0 1760100 -2158.0175 -2158.0175 0.084788625 0.049073017 0.11867329 0.086619571 -2158.0175 0 1760200 -2158.0175 -2158.0175 0.20587056 0.0013674713 0.33604423 0.28019998 -2158.0175 0 1760253 -2158.0175 -2158.0175 -0.023665925 -0.019997 -0.034984284 -0.016016493 -2158.0175 0 Loop time of 1.25235 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.00561187 -2158.01745268 -2158.01745268 Force two-norm initial, final = 6.19838 0.000166181 Force max component initial, final = 6.06469 0.000131642 Final line search alpha, max atom move = 1 0.000131642 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75884 | 0.75884 | 0.75884 | 0.0 | 60.59 Neigh | 0.35159 | 0.35159 | 0.35159 | 0.0 | 28.07 Comm | 0.054535 | 0.054535 | 0.054535 | 0.0 | 4.35 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.08655 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 430 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760253 -2158.5135 -2158.5135 -728.03201 194.33698 -76.036009 -2302.397 -2158.5135 0 1760300 -2158.5368 -2158.5368 66.156404 85.25294 86.349953 26.866318 -2158.5368 0 1760400 -2158.5381 -2158.5381 5.582799 -0.47499763 10.865438 6.3579564 -2158.5381 0 1760500 -2158.5381 -2158.5381 -0.93533937 -1.5837294 -1.4419441 0.2196554 -2158.5381 0 1760600 -2158.5381 -2158.5381 0.91133218 -1.1909806 3.3313197 0.59365749 -2158.5381 0 1760700 -2158.5381 -2158.5381 0.29221163 0.62359422 -0.029955831 0.2829965 -2158.5381 0 1760800 -2158.5381 -2158.5381 0.00049786606 0.001492989 -0.0017006336 0.0017012429 -2158.5381 0 1760900 -2158.5381 -2158.5381 0.0068270422 -0.0035296012 0.0043709512 0.019639777 -2158.5381 0 1761000 -2158.5381 -2158.5381 0.00021903077 0.00012987442 0.00012365286 0.00040356502 -2158.5381 0 1761032 -2158.5381 -2158.5381 3.8367216e-05 0.00010651364 -3.2616432e-06 1.1849649e-05 -2158.5381 0 Loop time of 1.16442 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.51354431 -2158.53812944 -2158.53812944 Force two-norm initial, final = 8.83605 4.20528e-07 Force max component initial, final = 8.66357 4.00694e-07 Final line search alpha, max atom move = 1 4.00694e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78514 | 0.78514 | 0.78514 | 0.0 | 67.43 Neigh | 0.24145 | 0.24145 | 0.24145 | 0.0 | 20.74 Comm | 0.047967 | 0.047967 | 0.047967 | 0.0 | 4.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.08898 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 295 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761032 -2159.1849 -2159.1849 -942.63607 246.11668 -105.87757 -2968.1473 -2159.1849 0 1761100 -2159.2248 -2159.2248 71.060696 85.202134 225.77252 -97.79256 -2159.2248 0 1761200 -2159.2266 -2159.2266 -12.835691 -46.513483 -10.091699 18.098108 -2159.2266 0 1761300 -2159.2266 -2159.2266 -1.4790022 -1.0112651 -0.95343251 -2.4723089 -2159.2266 0 1761400 -2159.2266 -2159.2266 -0.2452436 0.53121651 0.27017135 -1.5371187 -2159.2266 0 1761500 -2159.2266 -2159.2266 -0.18694692 -1.0788193 -0.71282639 1.2308049 -2159.2266 0 1761600 -2159.2266 -2159.2266 0.069909222 0.10533164 0.10503834 -0.00064231497 -2159.2266 0 1761700 -2159.2266 -2159.2266 -0.0056756493 -0.01008133 -0.016725315 0.0097796978 -2159.2266 0 1761800 -2159.2266 -2159.2266 0.0067147396 0.014248157 -8.279037e-05 0.0059788517 -2159.2266 0 1761834 -2159.2266 -2159.2266 0.00049561892 -0.0032371601 0.0044133154 0.00031070141 -2159.2266 0 Loop time of 1.26111 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.18489087 -2159.22663102 -2159.22663102 Force two-norm initial, final = 11.3901 2.22247e-05 Force max component initial, final = 11.1661 1.65983e-05 Final line search alpha, max atom move = 1 1.65983e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80812 | 0.80812 | 0.80812 | 0.0 | 64.08 Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 24.32 Comm | 0.05366 | 0.05366 | 0.05366 | 0.0 | 4.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.06 Other | | 0.09173 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 376 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761834 -2160.0247 -2160.0247 -1149.0551 275.83916 -113.79689 -3609.2076 -2160.0247 0 1761900 -2160.0861 -2160.0861 46.987467 -8.7573714 93.189663 56.530108 -2160.0861 0 1762000 -2160.0878 -2160.0878 -30.858206 -32.932959 -31.421638 -28.220023 -2160.0878 0 1762100 -2160.0878 -2160.0878 -16.238485 -16.859002 -13.477245 -18.379208 -2160.0878 0 1762200 -2160.0878 -2160.0878 -0.16510462 0.10151941 -0.23082914 -0.36600412 -2160.0878 0 1762300 -2160.0878 -2160.0878 -0.021061675 0.2524749 0.17009098 -0.4857509 -2160.0878 0 1762400 -2160.0878 -2160.0878 0.01844335 0.0053238873 -0.013757563 0.063763726 -2160.0878 0 1762442 -2160.0878 -2160.0878 -0.00078742674 -0.0011676343 -0.00079656467 -0.00039808124 -2160.0878 0 Loop time of 0.982831 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.02472627 -2160.08783275 -2160.08783275 Force two-norm initial, final = 13.8405 1.21942e-05 Force max component initial, final = 13.5737 4.3895e-06 Final line search alpha, max atom move = 1 4.3895e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6149 | 0.6149 | 0.6149 | 0.0 | 62.56 Neigh | 0.25393 | 0.25393 | 0.25393 | 0.0 | 25.84 Comm | 0.042668 | 0.042668 | 0.042668 | 0.0 | 4.34 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.07065 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 310 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762442 -2161.037 -2161.037 -1348.6987 283.28639 -130.23205 -4199.1506 -2161.037 0 1762500 -2161.1208 -2161.1208 -4.732397 37.705342 -168.2884 116.38586 -2161.1208 0 1762600 -2161.1249 -2161.1249 -7.1544081 -9.4060586 -7.4271862 -4.6299796 -2161.1249 0 1762700 -2161.125 -2161.125 0.11849833 3.8060613 -8.3867297 4.9361634 -2161.125 0 1762800 -2161.125 -2161.125 3.159926 6.5414806 -2.9956393 5.9339367 -2161.125 0 1762900 -2161.125 -2161.125 -0.032679919 -0.21117143 -0.31598892 0.42912058 -2161.125 0 1763000 -2161.125 -2161.125 -0.19095399 -0.27703448 0.077105061 -0.37293256 -2161.125 0 1763100 -2161.125 -2161.125 0.032212043 0.0090766639 -0.01130159 0.098861055 -2161.125 0 1763200 -2161.125 -2161.125 0.00077586401 0.069800563 -0.02429724 -0.043175732 -2161.125 0 1763300 -2161.125 -2161.125 -2.0677024e-05 -0.002391136 0.0004196199 0.0019094851 -2161.125 0 1763400 -2161.125 -2161.125 -5.1188809e-05 0.0026292147 -0.001614016 -0.0011687651 -2161.125 0 1763447 -2161.125 -2161.125 -8.8019905e-05 -0.00032858643 -0.00016850001 0.00023302672 -2161.125 0 Loop time of 1.54035 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.0370272 -2161.12503772 -2161.12503772 Force two-norm initial, final = 16.093 1.84302e-06 Force max component initial, final = 15.7866 1.23471e-06 Final line search alpha, max atom move = 1 1.23471e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 65.84 Neigh | 0.34484 | 0.34484 | 0.34484 | 0.0 | 22.39 Comm | 0.064633 | 0.064633 | 0.064633 | 0.0 | 4.20 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.06 Other | | 0.1156 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 420 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763447 -2162.2203 -2162.2203 -1533.6739 271.25471 -138.90143 -4733.3751 -2162.2203 0 1763500 -2162.3283 -2162.3283 -51.722708 -136.10917 26.044836 -45.103796 -2162.3283 0 1763600 -2162.3343 -2162.3343 -12.168119 92.712064 -69.117166 -60.099253 -2162.3343 0 1763700 -2162.3347 -2162.3347 15.465605 4.6774498 20.364634 21.35473 -2162.3347 0 1763800 -2162.3347 -2162.3347 2.3362534 -3.128485 -0.68806899 10.825314 -2162.3347 0 1763900 -2162.3347 -2162.3347 -12.750526 -27.049334 -6.4702849 -4.731959 -2162.3347 0 1764000 -2162.3347 -2162.3347 -0.99866979 -1.9018016 -0.15386275 -0.94034506 -2162.3347 0 1764100 -2162.3347 -2162.3347 0.34400643 -0.03776042 0.53320521 0.5365745 -2162.3347 0 1764200 -2162.3347 -2162.3347 -0.0061143499 -0.010460965 0.0010949908 -0.0089770758 -2162.3347 0 1764246 -2162.3347 -2162.3347 -0.0013386257 -0.0053552994 -0.0012138994 0.0025533217 -2162.3347 0 Loop time of 1.41456 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.22027315 -2162.33472433 -2162.33472433 Force two-norm initial, final = 18.1273 4.25622e-05 Force max component initial, final = 17.7873 2.01131e-05 Final line search alpha, max atom move = 1 2.01131e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 57.22 Neigh | 0.44667 | 0.44667 | 0.44667 | 0.0 | 31.58 Comm | 0.063869 | 0.063869 | 0.063869 | 0.0 | 4.52 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.09367 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 544 Dangerous builds = 398 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764246 -2163.5573 -2163.5573 -1701.023 206.50023 -131.50609 -5178.0633 -2163.5573 0 1764300 -2163.6875 -2163.6875 -95.853432 -114.2146 -80.272235 -93.07346 -2163.6875 0 1764400 -2163.6947 -2163.6947 32.148597 -134.52911 171.12605 59.848852 -2163.6947 0 1764500 -2163.6961 -2163.6961 8.7303185 6.4099839 1.8346631 17.946309 -2163.6961 0 1764600 -2163.6961 -2163.6961 12.003953 16.234967 9.3817934 10.395099 -2163.6961 0 1764700 -2163.6961 -2163.6961 0.28569474 0.73011708 0.18545923 -0.058492077 -2163.6961 0 1764800 -2163.6961 -2163.6961 0.00069881057 0.0038002087 -0.0026615408 0.00095776382 -2163.6961 0 1764900 -2163.6961 -2163.6961 0.0041254514 0.0054726734 0.0029559093 0.0039477715 -2163.6961 0 1765000 -2163.6961 -2163.6961 0.0001124345 0.00013344821 8.0798171e-05 0.00012305713 -2163.6961 0 1765100 -2163.6961 -2163.6961 -4.3888647e-06 -5.965407e-07 -7.1531487e-06 -5.4169047e-06 -2163.6961 0 1765200 -2163.6961 -2163.6961 5.2428199e-09 1.6137908e-09 2.3811936e-08 -9.6972671e-09 -2163.6961 0 1765295 -2163.6961 -2163.6961 1.9106867e-08 9.8631049e-09 2.7315786e-08 2.0141711e-08 -2163.6961 0 Loop time of 1.54672 on 1 procs for 1049 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.55728494 -2163.69607447 -2163.69607447 Force two-norm initial, final = 19.8082 1.35076e-10 Force max component initial, final = 19.449 1.02552e-10 Final line search alpha, max atom move = 1 1.02552e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 68.31 Neigh | 0.30454 | 0.30454 | 0.30454 | 0.0 | 19.69 Comm | 0.063935 | 0.063935 | 0.063935 | 0.0 | 4.13 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1205 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 372 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765295 -2165.0036 -2165.0036 -1797.3702 110.24982 -103.44183 -5398.9186 -2165.0036 0 1765300 -2165.1042 -2165.1042 -90.01124 1007.1855 1025.9143 -2303.1335 -2165.1042 0 1765400 -2165.1565 -2165.1565 -122.12864 25.327521 5.772796 -397.48622 -2165.1565 0 1765500 -2165.1577 -2165.1577 26.162938 48.507743 33.122957 -3.1418849 -2165.1577 0 1765600 -2165.1577 -2165.1577 -0.95710466 12.793541 1.2115474 -16.876402 -2165.1577 0 1765700 -2165.1577 -2165.1577 -3.2229893 -9.3668834 -0.47584257 0.17375805 -2165.1577 0 1765800 -2165.1577 -2165.1577 0.298134 0.084226316 0.091144405 0.71903126 -2165.1577 0 1765900 -2165.1577 -2165.1577 -0.7455994 -0.30165577 -0.68295669 -1.2521858 -2165.1577 0 1766000 -2165.1577 -2165.1577 0.13036394 -0.012052188 0.20406159 0.19908241 -2165.1577 0 1766100 -2165.1577 -2165.1577 -0.0025095356 -0.0040454567 0.004568448 -0.0080515982 -2165.1577 0 1766200 -2165.1577 -2165.1577 -2.8826079e-05 -9.0591117e-06 -6.723898e-05 -1.0180144e-05 -2165.1577 0 1766270 -2165.1577 -2165.1577 -2.2311875e-06 -2.4413743e-06 -2.7175971e-07 -3.9804285e-06 -2165.1577 0 Loop time of 1.55762 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.00363835 -2165.15773499 -2165.15773499 Force two-norm initial, final = 20.6379 1.7775e-08 Force max component initial, final = 20.2681 1.49438e-08 Final line search alpha, max atom move = 1 1.49438e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98302 | 0.98302 | 0.98302 | 0.0 | 63.11 Neigh | 0.39308 | 0.39308 | 0.39308 | 0.0 | 25.24 Comm | 0.067496 | 0.067496 | 0.067496 | 0.0 | 4.33 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.1129 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 480 Dangerous builds = 329 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766270 -2166.4757 -2166.4757 -1790.2873 -27.435482 -32.15273 -5311.2736 -2166.4757 0 1766300 -2166.6136 -2166.6136 -224.21492 1.5595112 -96.300524 -577.90374 -2166.6136 0 1766400 -2166.6262 -2166.6262 -84.379726 -154.75007 -147.03475 48.645643 -2166.6262 0 1766500 -2166.6267 -2166.6267 -0.23786277 -20.700303 3.3137502 16.672965 -2166.6267 0 1766600 -2166.6267 -2166.6267 0.75364612 -1.1061968 0.77797599 2.5891591 -2166.6267 0 1766700 -2166.6267 -2166.6267 -1.6151458 -2.0376407 -5.238142 2.4303452 -2166.6267 0 1766800 -2166.6267 -2166.6267 0.41039125 0.3320313 0.53677314 0.3623693 -2166.6267 0 1766900 -2166.6267 -2166.6267 -0.085940917 -0.018429154 -0.17987879 -0.059514807 -2166.6267 0 1767000 -2166.6267 -2166.6267 0.00028651913 0.0086484916 0.0022902335 -0.010079168 -2166.6267 0 1767100 -2166.6267 -2166.6267 0.0088211106 0.005249146 -0.0091876179 0.030401804 -2166.6267 0 1767200 -2166.6267 -2166.6267 0.0038831981 0.0069432554 0.002968041 0.0017382981 -2166.6267 0 1767300 -2166.6267 -2166.6267 -0.00038094691 -0.00047730776 -0.00018428219 -0.00048125078 -2166.6267 0 1767400 -2166.6267 -2166.6267 -9.5876323e-06 -1.9135676e-05 -2.0210646e-05 1.0583425e-05 -2166.6267 0 1767476 -2166.6267 -2166.6267 -5.7591861e-08 -1.3729518e-07 -5.1415315e-08 1.5934911e-08 -2166.6267 0 Loop time of 1.80536 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.47567633 -2166.62670633 -2166.62670633 Force two-norm initial, final = 20.294 6.19393e-10 Force max component initial, final = 19.9285 5.14822e-10 Final line search alpha, max atom move = 1 5.14822e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 67.25 Neigh | 0.37777 | 0.37777 | 0.37777 | 0.0 | 20.93 Comm | 0.074573 | 0.074573 | 0.074573 | 0.0 | 4.13 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1376 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 466 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767476 -2167.8334 -2167.8334 -1631.2836 -229.84925 79.932773 -4743.9343 -2167.8334 0 1767500 -2167.9396 -2167.9396 -79.194808 -64.910942 -56.340781 -116.3327 -2167.9396 0 1767600 -2167.9535 -2167.9535 -23.391931 -18.997961 -14.741562 -36.43627 -2167.9535 0 1767700 -2167.9543 -2167.9543 -4.5082877 10.965853 -0.25713119 -24.233585 -2167.9543 0 1767800 -2167.9544 -2167.9544 0.30334614 1.1489678 0.9106897 -1.1496191 -2167.9544 0 1767900 -2167.9544 -2167.9544 6.0510714 1.6337564 11.076961 5.4424963 -2167.9544 0 1768000 -2167.9544 -2167.9544 0.40757646 0.39897676 0.46236053 0.36139209 -2167.9544 0 1768100 -2167.9544 -2167.9544 -0.04905608 -0.023707136 -0.039423534 -0.084037571 -2167.9544 0 1768130 -2167.9544 -2167.9544 0.011264629 0.078271325 -0.15707506 0.11259762 -2167.9544 0 Loop time of 1.11183 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.83338087 -2167.95441878 -2167.95441878 Force two-norm initial, final = 18.148 0.000784847 Force max component initial, final = 17.7908 0.000588815 Final line search alpha, max atom move = 1 0.000588815 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65895 | 0.65895 | 0.65895 | 0.0 | 59.27 Neigh | 0.32792 | 0.32792 | 0.32792 | 0.0 | 29.49 Comm | 0.049167 | 0.049167 | 0.049167 | 0.0 | 4.42 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.07508 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 404 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768130 -2168.8799 -2168.8799 -1217.2972 -420.78355 277.28194 -3508.39 -2168.8799 0 1768200 -2168.9448 -2168.9448 -98.595394 -121.98687 -66.895427 -106.90388 -2168.9448 0 1768300 -2168.9463 -2168.9463 3.9789582 7.8819593 2.435923 1.6189922 -2168.9463 0 1768400 -2168.9464 -2168.9464 1.0449597 -1.3726636 8.1228473 -3.6153047 -2168.9464 0 1768500 -2168.9464 -2168.9464 -10.157312 -36.584249 14.539269 -8.4269542 -2168.9464 0 1768600 -2168.9464 -2168.9464 -0.65668074 -3.8908401 -1.902787 3.8235848 -2168.9464 0 1768700 -2168.9464 -2168.9464 0.059785433 0.11500053 0.15347652 -0.089120759 -2168.9464 0 1768800 -2168.9464 -2168.9464 -0.033998389 -0.11407131 -0.018154178 0.030230323 -2168.9464 0 1768900 -2168.9464 -2168.9464 0.00035123871 -0.0062385019 -0.0011210308 0.0084132489 -2168.9464 0 1769000 -2168.9464 -2168.9464 -1.462652e-05 -0.00034183179 0.00042146524 -0.00012351301 -2168.9464 0 1769100 -2168.9464 -2168.9464 -1.8452471e-06 -2.2142447e-06 -1.3480749e-06 -1.9734219e-06 -2168.9464 0 1769123 -2168.9464 -2168.9464 -1.1908139e-07 -1.8200564e-07 -1.4830188e-07 -2.6936645e-08 -2168.9464 0 Loop time of 1.47509 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.87991485 -2168.94638297 -2168.94638297 Force two-norm initial, final = 13.5422 1.27327e-09 Force max component initial, final = 13.1514 6.82016e-10 Final line search alpha, max atom move = 1 6.82016e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 67.82 Neigh | 0.29986 | 0.29986 | 0.29986 | 0.0 | 20.33 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 4.11 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.113 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 370 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769123 -2169.4133 -2169.4133 -613.80476 -619.45809 490.29633 -1712.2525 -2169.4133 0 1769200 -2169.4284 -2169.4284 7.3495174 -38.120608 53.588226 6.5809342 -2169.4284 0 1769300 -2169.4288 -2169.4288 -0.78738309 3.5644803 -11.43135 5.5047202 -2169.4288 0 1769400 -2169.4288 -2169.4288 -1.2126803 -0.12372155 -1.4045009 -2.1098184 -2169.4288 0 1769500 -2169.4288 -2169.4288 -2.622344 -2.6298599 -4.0256483 -1.2115239 -2169.4288 0 1769600 -2169.4288 -2169.4288 0.75133034 0.32119866 0.71455218 1.2182402 -2169.4288 0 1769700 -2169.4288 -2169.4288 0.016591231 0.0075412305 0.0092391272 0.032993335 -2169.4288 0 1769745 -2169.4288 -2169.4288 -0.005731285 -0.023232071 0.0069653101 -0.00092709375 -2169.4288 0 Loop time of 1.01189 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.41325013 -2169.42881877 -2169.42881877 Force two-norm initial, final = 7.18481 0.00013805 Force max component initial, final = 6.41647 8.70509e-05 Final line search alpha, max atom move = 1 8.70509e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6264 | 0.6264 | 0.6264 | 0.0 | 61.90 Neigh | 0.26888 | 0.26888 | 0.26888 | 0.0 | 26.57 Comm | 0.044062 | 0.044062 | 0.044062 | 0.0 | 4.35 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.07185 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769745 -2169.3404 -2169.3404 75.988773 -819.35054 705.30962 342.00724 -2169.3404 0 1769800 -2169.3414 -2169.3414 -15.714994 -5.8123959 -6.9002511 -34.432334 -2169.3414 0 1769900 -2169.3415 -2169.3415 2.1659951 0.16510969 6.3829026 -0.050026966 -2169.3415 0 1770000 -2169.3415 -2169.3415 -0.051777673 -0.29642583 0.061602915 0.079489896 -2169.3415 0 1770100 -2169.3415 -2169.3415 -0.0094741909 0.00069121541 -0.012738648 -0.01637514 -2169.3415 0 1770104 -2169.3415 -2169.3415 0.0076769541 0.008471952 0.0050252873 0.0095336229 -2169.3415 0 Loop time of 0.567386 on 1 procs for 359 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 = -2169.34043683 -2169.34145324 -2169.34145324 Force two-norm initial, final = 4.25729 0.000150914 Force max component initial, final = 3.06997 3.57202e-05 Final line search alpha, max atom move = 1 3.57202e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36248 | 0.36248 | 0.36248 | 0.0 | 63.89 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 24.40 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 4.28 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.06 Other | | 0.04176 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770104 -2168.7484 -2168.7484 742.65766 -879.58996 874.31239 2233.2505 -2168.7484 0 1770200 -2168.7724 -2168.7724 102.3797 53.195357 228.01972 25.924026 -2168.7724 0 1770300 -2168.7729 -2168.7729 1.4218532 0.53671904 1.4154787 2.3133619 -2168.7729 0 1770400 -2168.7729 -2168.7729 0.89260491 0.71611498 1.0529454 0.90875439 -2168.7729 0 1770500 -2168.7729 -2168.7729 1.2125131 1.1961848 0.15674076 2.2846138 -2168.7729 0 1770600 -2168.7729 -2168.7729 -0.085716505 -0.21279521 -0.26169429 0.21733998 -2168.7729 0 1770700 -2168.7729 -2168.7729 0.046872279 0.030152678 0.16078954 -0.050325384 -2168.7729 0 1770745 -2168.7729 -2168.7729 0.0048307292 0.19506643 -0.17965613 -0.00091810747 -2168.7729 0 Loop time of 0.986379 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.74839376 -2168.77294012 -2168.77294012 Force two-norm initial, final = 9.72033 0.00108532 Force max component initial, final = 8.36778 0.000731155 Final line search alpha, max atom move = 1 0.000731155 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64533 | 0.64533 | 0.64533 | 0.0 | 65.42 Neigh | 0.22475 | 0.22475 | 0.22475 | 0.0 | 22.79 Comm | 0.041666 | 0.041666 | 0.041666 | 0.0 | 4.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.07393 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 276 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770745 -2167.8468 -2167.8468 1217.1248 -855.55382 939.67209 3567.256 -2167.8468 0 1770800 -2167.9019 -2167.9019 4.2131267 -47.597973 73.269941 -13.032588 -2167.9019 0 1770900 -2167.9042 -2167.9042 -18.829943 -115.04257 -50.20072 108.75346 -2167.9042 0 1771000 -2167.9043 -2167.9043 0.18122559 3.3477317 -4.2178347 1.4137798 -2167.9043 0 1771100 -2167.9043 -2167.9043 -3.6654609 2.2125197 -6.02859 -7.1803125 -2167.9043 0 1771200 -2167.9043 -2167.9043 -0.2261347 -0.57772179 -0.021202638 -0.079479658 -2167.9043 0 1771300 -2167.9043 -2167.9043 0.4080359 0.93261102 -0.057857924 0.34935459 -2167.9043 0 1771400 -2167.9043 -2167.9043 -0.47524185 -1.1163557 -0.8849129 0.57554308 -2167.9043 0 1771500 -2167.9043 -2167.9043 -0.10818485 -0.16906464 0.0034970091 -0.15898692 -2167.9043 0 1771538 -2167.9043 -2167.9043 0.006228597 0.0056991101 0.026452847 -0.013466166 -2167.9043 0 Loop time of 1.255 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.84677863 -2167.90431232 -2167.90431232 Force two-norm initial, final = 14.4356 0.000125907 Force max component initial, final = 13.3685 9.91496e-05 Final line search alpha, max atom move = 1 9.91496e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8 | 0.8 | 0.8 | 0.0 | 63.75 Neigh | 0.30879 | 0.30879 | 0.30879 | 0.0 | 24.60 Comm | 0.053781 | 0.053781 | 0.053781 | 0.0 | 4.29 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.0916 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771538 -2168.6805 -2168.6805 -1043.3925 -201.15084 26.346389 -2955.3731 -2168.6805 0 1771600 -2168.724 -2168.724 -230.86321 282.04817 -785.98552 -188.65229 -2168.724 0 1771700 -2168.7263 -2168.7263 4.7876093 -8.1112184 -8.6881091 31.162155 -2168.7263 0 1771800 -2168.7264 -2168.7264 -15.008798 -34.264389 -16.582099 5.8200946 -2168.7264 0 1771900 -2168.7264 -2168.7264 3.7864113 4.9760055 1.9095073 4.473721 -2168.7264 0 1772000 -2168.7264 -2168.7264 -7.2675347 -7.249036 -5.6966578 -8.8569102 -2168.7264 0 1772100 -2168.7264 -2168.7264 -0.20562707 -0.13277182 -0.32228024 -0.16182916 -2168.7264 0 1772200 -2168.7264 -2168.7264 -0.14950513 -0.1785351 -0.18560028 -0.084380009 -2168.7264 0 1772300 -2168.7264 -2168.7264 -0.00085670034 0.04080366 -0.018239355 -0.025134406 -2168.7264 0 1772400 -2168.7264 -2168.7264 -0.0040438864 -0.015779036 -0.0050069973 0.0086543739 -2168.7264 0 1772500 -2168.7264 -2168.7264 -0.0012387143 0.002106 0.0075677934 -0.013389936 -2168.7264 0 1772600 -2168.7264 -2168.7264 -6.7826901e-05 -8.8468696e-05 1.7085371e-05 -0.00013209738 -2168.7264 0 1772700 -2168.7264 -2168.7264 -1.7295337e-05 -2.797408e-06 -5.1089778e-06 -4.3979624e-05 -2168.7264 0 1772718 -2168.7264 -2168.7264 -1.4548548e-06 -3.2556402e-06 -2.954822e-06 1.8458978e-06 -2168.7264 0 Loop time of 1.73962 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68054459 -2168.72640446 -2168.72640446 Force two-norm initial, final = 11.3193 5.35006e-08 Force max component initial, final = 11.0785 1.22007e-08 Final line search alpha, max atom move = 1 1.22007e-08 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 68.72 Neigh | 0.33135 | 0.33135 | 0.33135 | 0.0 | 19.05 Comm | 0.072868 | 0.072868 | 0.072868 | 0.0 | 4.19 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.1386 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 401 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772718 -2167.7437 -2167.7437 1300.9244 -887.5665 1035.6358 3754.7038 -2167.7437 0 1772800 -2167.8062 -2167.8062 61.011808 -60.575547 84.642911 158.96806 -2167.8062 0 1772900 -2167.8073 -2167.8073 -67.275188 -18.42789 -24.176027 -159.22165 -2167.8073 0 1773000 -2167.8074 -2167.8074 -1.4662937 -9.7935517 2.0303985 3.3642721 -2167.8074 0 1773100 -2167.8074 -2167.8074 0.42345369 0.49267058 0.6312769 0.1464136 -2167.8074 0 1773200 -2167.8074 -2167.8074 0.05106354 0.090949229 -0.074352439 0.13659383 -2167.8074 0 1773300 -2167.8074 -2167.8074 -0.084012896 0.028665273 -0.12215886 -0.1585451 -2167.8074 0 1773400 -2167.8074 -2167.8074 -0.04523586 -0.048118619 -0.093124463 0.0055355016 -2167.8074 0 1773500 -2167.8074 -2167.8074 -0.00015450008 -0.0013998234 0.00037766896 0.00055865424 -2167.8074 0 1773600 -2167.8074 -2167.8074 -1.3724971e-05 -7.997296e-06 -1.8042462e-05 -1.5135155e-05 -2167.8074 0 1773639 -2167.8074 -2167.8074 1.0764763e-05 8.9646897e-06 1.1852225e-05 1.1477373e-05 -2167.8074 0 Loop time of 1.40018 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.74365572 -2167.80739167 -2167.80739167 Force two-norm initial, final = 15.2294 7.04017e-08 Force max component initial, final = 14.071 4.44257e-08 Final line search alpha, max atom move = 1 4.44257e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93054 | 0.93054 | 0.93054 | 0.0 | 66.46 Neigh | 0.30043 | 0.30043 | 0.30043 | 0.0 | 21.46 Comm | 0.059705 | 0.059705 | 0.059705 | 0.0 | 4.26 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1085 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 364 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773639 -2166.7958 -2166.7958 1340.4295 -782.57075 938.46538 3865.3937 -2166.7958 0 1773700 -2166.8607 -2166.8607 83.420299 267.30975 -148.70134 131.65249 -2166.8607 0 1773800 -2166.8628 -2166.8628 -17.006192 4.0037774 -36.291274 -18.73108 -2166.8628 0 1773900 -2166.8631 -2166.8631 8.9856616 8.6502691 16.94195 1.3647661 -2166.8631 0 1774000 -2166.8631 -2166.8631 -2.9973004 -3.9022002 -3.2905042 -1.7991968 -2166.8631 0 1774100 -2166.8631 -2166.8631 -0.59712637 -1.5817943 0.13421628 -0.3438011 -2166.8631 0 1774200 -2166.8631 -2166.8631 -5.4597997 0.50626209 -13.624699 -3.2609619 -2166.8631 0 1774244 -2166.8631 -2166.8631 -0.045493592 -0.041307536 -0.036124056 -0.059049185 -2166.8631 0 Loop time of 1.10046 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 = -2166.7958115 -2166.86312994 -2166.86312994 Force two-norm initial, final = 15.4683 0.00043603 Force max component initial, final = 14.4902 0.000221345 Final line search alpha, max atom move = 1 0.000221345 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60959 | 0.60959 | 0.60959 | 0.0 | 55.39 Neigh | 0.36889 | 0.36889 | 0.36889 | 0.0 | 33.52 Comm | 0.050537 | 0.050537 | 0.050537 | 0.0 | 4.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.07076 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 448 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774244 -2165.9361 -2165.9361 1219.0264 -677.88036 783.74421 3551.2152 -2165.9361 0 1774300 -2165.9912 -2165.9912 -67.135526 -114.43222 23.915466 -110.88983 -2165.9912 0 1774400 -2165.9932 -2165.9932 -19.497881 -12.829 -49.966747 4.3021053 -2165.9932 0 1774500 -2165.9933 -2165.9933 -0.58730594 -0.10081081 -1.1646717 -0.49643535 -2165.9933 0 1774600 -2165.9933 -2165.9933 -2.2292126 -1.04942 -3.9899608 -1.6482569 -2165.9933 0 1774700 -2165.9933 -2165.9933 0.1645581 0.20966853 0.11633955 0.16766621 -2165.9933 0 1774800 -2165.9933 -2165.9933 0.0031432324 0.12786228 -0.10677391 -0.01165867 -2165.9933 0 1774900 -2165.9933 -2165.9933 -0.32762944 -0.30613763 -0.24256599 -0.4341847 -2165.9933 0 1775000 -2165.9933 -2165.9933 -0.091333617 -0.026626519 -0.083416352 -0.16395798 -2165.9933 0 1775100 -2165.9933 -2165.9933 -0.019655078 -0.040629268 -0.00092355496 -0.017412411 -2165.9933 0 1775200 -2165.9933 -2165.9933 -0.018493207 -0.023958678 -0.025913266 -0.0056076782 -2165.9933 0 1775300 -2165.9933 -2165.9933 -0.0039753134 -0.0040808979 -0.0065124061 -0.0013326363 -2165.9933 0 1775400 -2165.9933 -2165.9933 0.0017324663 0.0011174218 0.001597604 0.0024823731 -2165.9933 0 1775500 -2165.9933 -2165.9933 0.00091294961 0.0020169717 0.00028503128 0.00043684584 -2165.9933 0 1775600 -2165.9933 -2165.9933 1.1267243e-05 -1.3716476e-05 4.8130431e-05 -6.1222642e-07 -2165.9933 0 1775700 -2165.9933 -2165.9933 1.224661e-06 3.4177533e-07 9.3316667e-07 2.3990411e-06 -2165.9933 0 1775740 -2165.9933 -2165.9933 -3.0833013e-07 -4.9600239e-07 -1.0534083e-07 -3.2364717e-07 -2165.9933 0 Loop time of 2.10125 on 1 procs for 1496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.93608379 -2165.9932737 -2165.9932737 Force two-norm initial, final = 14.1238 2.2731e-09 Force max component initial, final = 13.3166 1.86067e-09 Final line search alpha, max atom move = 1 1.86067e-09 Iterations, force evaluations = 1496 2992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5071 | 1.5071 | 1.5071 | 0.0 | 71.72 Neigh | 0.33959 | 0.33959 | 0.33959 | 0.0 | 16.16 Comm | 0.083412 | 0.083412 | 0.083412 | 0.0 | 3.97 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.06 Other | | 0.1695 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 414 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775740 -2165.2124 -2165.2124 1047.4605 -553.50355 629.21695 3066.6681 -2165.2124 0 1775800 -2165.2526 -2165.2526 85.880252 53.614133 142.59469 61.431937 -2165.2526 0 1775900 -2165.2541 -2165.2541 1.3451877 72.053188 -38.846263 -29.171361 -2165.2541 0 1776000 -2165.2542 -2165.2542 3.6059751 4.4841674 3.4745888 2.8591692 -2165.2542 0 1776100 -2165.2542 -2165.2542 -4.0264287 -10.081719 -1.9763841 -0.021182812 -2165.2542 0 1776200 -2165.2542 -2165.2542 -0.92476978 -1.2099521 0.82122601 -2.3855832 -2165.2542 0 1776300 -2165.2542 -2165.2542 -0.14780934 -0.28711559 0.20606614 -0.36237858 -2165.2542 0 1776400 -2165.2542 -2165.2542 0.11857598 0.099747757 0.12119341 0.13478677 -2165.2542 0 1776500 -2165.2542 -2165.2542 -0.0050318162 -0.14599445 0.076256658 0.054642341 -2165.2542 0 1776600 -2165.2542 -2165.2542 -0.0055090374 -0.012317039 0.0017292511 -0.005939324 -2165.2542 0 1776700 -2165.2542 -2165.2542 -0.00039079819 0.0010489093 0.00045191084 -0.0026732147 -2165.2542 0 1776800 -2165.2542 -2165.2542 0.0075516999 -0.013592181 0.027048333 0.0091989476 -2165.2542 0 1776900 -2165.2542 -2165.2542 0.0001288101 -0.0010600604 0.0012886419 0.00015784881 -2165.2542 0 1776939 -2165.2542 -2165.2542 -9.8364482e-05 -0.00023257143 4.8267202e-05 -0.00011078922 -2165.2542 0 Loop time of 1.69183 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.21242807 -2165.25417015 -2165.25417015 Force two-norm initial, final = 12.135 1.01576e-06 Force max component initial, final = 11.503 8.72652e-07 Final line search alpha, max atom move = 1 8.72652e-07 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 71.47 Neigh | 0.2786 | 0.2786 | 0.2786 | 0.0 | 16.47 Comm | 0.067045 | 0.067045 | 0.067045 | 0.0 | 3.96 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1357 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 338 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776939 -2164.6505 -2164.6505 842.57174 -400.98288 493.60329 2435.0948 -2164.6505 0 1777000 -2164.6754 -2164.6754 -8.7260877 -6.0727862 -8.0183149 -12.087162 -2164.6754 0 1777100 -2164.6764 -2164.6764 7.8658862 21.259048 6.4923855 -4.1537745 -2164.6764 0 1777200 -2164.6765 -2164.6765 0.097161327 0.13621463 -0.0039462392 0.15921559 -2164.6765 0 1777300 -2164.6765 -2164.6765 -0.17607059 0.97523303 -0.92167 -0.58177479 -2164.6765 0 1777400 -2164.6765 -2164.6765 -0.24627925 -0.31591967 -0.099441855 -0.32347623 -2164.6765 0 1777500 -2164.6765 -2164.6765 0.026424039 -0.01067196 0.046053247 0.043890831 -2164.6765 0 1777567 -2164.6765 -2164.6765 -0.0014333589 -0.0041740963 0.0066219153 -0.0067478956 -2164.6765 0 Loop time of 1.00409 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.65051921 -2164.67648851 -2164.67648851 Force two-norm initial, final = 9.60376 4.39626e-05 Force max component initial, final = 9.13636 2.53174e-05 Final line search alpha, max atom move = 1 2.53174e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63465 | 0.63465 | 0.63465 | 0.0 | 63.21 Neigh | 0.25288 | 0.25288 | 0.25288 | 0.0 | 25.19 Comm | 0.043154 | 0.043154 | 0.043154 | 0.0 | 4.30 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.07271 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48284 ave 48284 max 48284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48284 Ave neighs/atom = 416.241 Neighbor list builds = 306 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777567 -2164.2616 -2164.2616 569.5934 -300.94407 333.27737 1676.4469 -2164.2616 0 1777600 -2164.2732 -2164.2732 17.475289 -302.0748 108.838 245.66266 -2164.2732 0 1777700 -2164.2741 -2164.2741 -19.920249 -13.574578 -27.187657 -18.998513 -2164.2741 0 1777800 -2164.2741 -2164.2741 1.4141309 0.55437332 5.7303455 -2.042326 -2164.2741 0 1777900 -2164.2741 -2164.2741 -3.63206 -5.537941 4.5333514 -9.8915903 -2164.2741 0 1778000 -2164.2741 -2164.2741 -0.44380387 -0.0342724 -0.36654451 -0.9305947 -2164.2741 0 1778100 -2164.2741 -2164.2741 0.057508055 0.057592797 0.086834427 0.02809694 -2164.2741 0 1778200 -2164.2741 -2164.2741 0.022797861 0.038627376 0.018873003 0.010893205 -2164.2741 0 1778300 -2164.2741 -2164.2741 -0.00011980461 -0.0026250017 -0.001844009 0.0041095968 -2164.2741 0 1778400 -2164.2741 -2164.2741 -6.240372e-07 -4.918078e-06 9.488336e-06 -6.4423696e-06 -2164.2741 0 1778432 -2164.2741 -2164.2741 -2.6949491e-08 1.1070242e-07 1.8047028e-07 -3.7202117e-07 -2164.2741 0 Loop time of 1.25537 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.26155609 -2164.27413158 -2164.27413158 Force two-norm initial, final = 6.62418 1.66378e-09 Force max component initial, final = 6.29127 1.39608e-09 Final line search alpha, max atom move = 1 1.39608e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87544 | 0.87544 | 0.87544 | 0.0 | 69.74 Neigh | 0.22855 | 0.22855 | 0.22855 | 0.0 | 18.21 Comm | 0.051166 | 0.051166 | 0.051166 | 0.0 | 4.08 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.09931 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 276 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778432 -2164.0501 -2164.0501 317.87012 -144.16723 175.86768 921.90992 -2164.0501 0 1778500 -2164.0538 -2164.0538 -14.332744 -19.584417 -16.153167 -7.2606468 -2164.0538 0 1778600 -2164.054 -2164.054 -0.7082287 -1.0124686 -0.92143266 -0.1907848 -2164.054 0 1778700 -2164.054 -2164.054 1.2084073 3.5546639 -0.38179472 0.4523527 -2164.054 0 1778800 -2164.054 -2164.054 -0.70452258 -3.3477616 -0.032233432 1.2664273 -2164.054 0 1778900 -2164.054 -2164.054 0.042425892 -0.032302868 0.055597443 0.1039831 -2164.054 0 1779000 -2164.054 -2164.054 0.061583513 0.0098555921 0.18348346 -0.0085885175 -2164.054 0 1779100 -2164.054 -2164.054 -0.044860203 0.044724622 -0.070641961 -0.10866327 -2164.054 0 1779200 -2164.054 -2164.054 -0.001079908 -0.0046742464 -0.00039546087 0.0018299831 -2164.054 0 1779277 -2164.054 -2164.054 0.00012212687 0.00056220767 -0.00055970308 0.00036387601 -2164.054 0 Loop time of 1.20601 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 = -2164.05014523 -2164.05398035 -2164.05398035 Force two-norm initial, final = 3.62445 3.50698e-06 Force max component initial, final = 3.4602 2.11033e-06 Final line search alpha, max atom move = 1 2.11033e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85396 | 0.85396 | 0.85396 | 0.0 | 70.81 Neigh | 0.2053 | 0.2053 | 0.2053 | 0.0 | 17.02 Comm | 0.048632 | 0.048632 | 0.048632 | 0.0 | 4.03 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.0972 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 248 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779277 -2164.0168 -2164.0168 53.889061 -26.282709 30.203763 157.74613 -2164.0168 0 1779300 -2164.0169 -2164.0169 -28.204427 -62.944059 -22.688116 1.0188957 -2164.0169 0 1779400 -2164.017 -2164.017 0.15034619 0.15101492 0.30258803 -0.0025643932 -2164.017 0 1779500 -2164.017 -2164.017 0.076900757 0.25133532 0.33831579 -0.35894884 -2164.017 0 1779600 -2164.017 -2164.017 -0.012456336 -0.044556522 -0.017456692 0.024644207 -2164.017 0 1779700 -2164.017 -2164.017 0.037505388 0.078262492 -0.054482492 0.088736164 -2164.017 0 1779800 -2164.017 -2164.017 0.014261439 0.061933441 0.016835657 -0.03598478 -2164.017 0 1779900 -2164.017 -2164.017 0.00089038603 -0.001027719 0.0040869936 -0.00038811657 -2164.017 0 1779964 -2164.017 -2164.017 0.00018680573 -0.00055704956 0.0013480053 -0.0002305385 -2164.017 0 Loop time of 0.888896 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.01684502 -2164.01696185 -2164.01696185 Force two-norm initial, final = 0.621579 7.67895e-06 Force max component initial, final = 0.592116 5.05994e-06 Final line search alpha, max atom move = 1 5.05994e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69637 | 0.69637 | 0.69637 | 0.0 | 78.34 Neigh | 0.080127 | 0.080127 | 0.080127 | 0.0 | 9.01 Comm | 0.033499 | 0.033499 | 0.033499 | 0.0 | 3.77 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.07816 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779964 -2164.1618 -2164.1618 -209.06892 92.396128 -115.29078 -604.3121 -2164.1618 0 1780000 -2164.1633 -2164.1633 -35.681381 -21.618365 -40.45493 -44.970848 -2164.1633 0 1780100 -2164.1634 -2164.1634 26.658741 26.413751 53.554841 0.007632892 -2164.1634 0 1780200 -2164.1634 -2164.1634 -1.0207765 -2.0105903 4.2782299 -5.3299691 -2164.1634 0 1780300 -2164.1634 -2164.1634 0.15014351 0.026809245 0.28793392 0.13568735 -2164.1634 0 1780400 -2164.1634 -2164.1634 -0.0024361229 -0.0026613501 -0.0011175802 -0.0035294384 -2164.1634 0 1780500 -2164.1634 -2164.1634 -0.021254851 0.01003637 -0.046788462 -0.02701246 -2164.1634 0 1780600 -2164.1634 -2164.1634 -0.0047591741 -0.0056099649 -0.011712252 0.0030446948 -2164.1634 0 1780627 -2164.1634 -2164.1634 0.022143011 0.016741494 0.036967096 0.012720442 -2164.1634 0 Loop time of 0.958873 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.16179093 -2164.16341556 -2164.16341556 Force two-norm initial, final = 2.37221 0.000173421 Force max component initial, final = 2.26838 0.000138755 Final line search alpha, max atom move = 1 0.000138755 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67119 | 0.67119 | 0.67119 | 0.0 | 70.00 Neigh | 0.17191 | 0.17191 | 0.17191 | 0.0 | 17.93 Comm | 0.038914 | 0.038914 | 0.038914 | 0.0 | 4.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.0761 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 206 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780627 -2164.4846 -2164.4846 -416.25686 253.67816 -229.58642 -1272.8623 -2164.4846 0 1780700 -2164.4923 -2164.4923 69.379793 80.592973 46.163614 81.382792 -2164.4923 0 1780800 -2164.4925 -2164.4925 -26.947625 -53.267153 -35.265151 7.6894301 -2164.4925 0 1780900 -2164.4925 -2164.4925 -0.44434612 0.69775922 -0.53284444 -1.4979531 -2164.4925 0 1781000 -2164.4925 -2164.4925 -0.15901007 -0.15967018 -0.20754016 -0.10981987 -2164.4925 0 1781100 -2164.4925 -2164.4925 -0.072399969 -0.052132874 -0.14900727 -0.016059766 -2164.4925 0 1781200 -2164.4925 -2164.4925 -0.017908409 0.031942478 -0.023274591 -0.062393113 -2164.4925 0 1781300 -2164.4925 -2164.4925 0.1198641 0.080247171 0.12644557 0.15289956 -2164.4925 0 1781400 -2164.4925 -2164.4925 -0.015566648 -0.024736141 -0.016454894 -0.0055089077 -2164.4925 0 1781443 -2164.4925 -2164.4925 -0.0027231915 -0.0030413449 0.0056803906 -0.01080862 -2164.4925 0 Loop time of 1.17449 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.48461633 -2164.49249744 -2164.49249744 Force two-norm initial, final = 5.03296 4.99814e-05 Force max component initial, final = 4.77762 4.05701e-05 Final line search alpha, max atom move = 1 4.05701e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82881 | 0.82881 | 0.82881 | 0.0 | 70.57 Neigh | 0.2038 | 0.2038 | 0.2038 | 0.0 | 17.35 Comm | 0.047276 | 0.047276 | 0.047276 | 0.0 | 4.03 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.09372 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 244 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781443 -2164.9825 -2164.9825 -675.22352 316.162 -371.92629 -1969.9063 -2164.9825 0 1781500 -2165.0003 -2165.0003 66.972411 219.92469 -65.264227 46.256774 -2165.0003 0 1781600 -2165.0013 -2165.0013 0.054544337 -14.768848 19.606062 -4.6735805 -2165.0013 0 1781700 -2165.0013 -2165.0013 -8.204534 -10.075895 3.4845242 -18.022231 -2165.0013 0 1781800 -2165.0013 -2165.0013 -0.35632433 -1.4353553 -0.52125688 0.88763916 -2165.0013 0 1781900 -2165.0013 -2165.0013 -0.099259019 0.96039741 -0.16888694 -1.0892875 -2165.0013 0 1782000 -2165.0013 -2165.0013 -0.16336086 -0.81720481 -1.1955395 1.5226617 -2165.0013 0 1782089 -2165.0013 -2165.0013 -0.083201138 0.015440736 -0.10818123 -0.15686292 -2165.0013 0 Loop time of 1.10271 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.98252678 -2165.00133086 -2165.00133086 Force two-norm initial, final = 7.74657 0.000853344 Force max component initial, final = 7.3931 0.000588719 Final line search alpha, max atom move = 1 0.000588719 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65178 | 0.65178 | 0.65178 | 0.0 | 59.11 Neigh | 0.32726 | 0.32726 | 0.32726 | 0.0 | 29.68 Comm | 0.048613 | 0.048613 | 0.048613 | 0.0 | 4.41 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.07434 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 394 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782089 -2165.6452 -2165.6452 -864.51869 443.95384 -512.11859 -2525.3913 -2165.6452 0 1782100 -2165.671 -2165.671 371.61525 -380.03912 330.57964 1164.3052 -2165.671 0 1782200 -2165.6775 -2165.6775 -32.782422 -47.714249 -3.4081905 -47.224828 -2165.6775 0 1782300 -2165.6779 -2165.6779 -8.6746768 -30.571217 -28.202422 32.749608 -2165.6779 0 1782400 -2165.6779 -2165.6779 1.9610503 5.2958304 0.74806344 -0.16074283 -2165.6779 0 1782500 -2165.6779 -2165.6779 0.23760491 0.92666014 -0.36340633 0.14956092 -2165.6779 0 1782600 -2165.6779 -2165.6779 -0.31232242 -0.13832336 -0.71824081 -0.080403099 -2165.6779 0 1782700 -2165.6779 -2165.6779 -0.058125031 -0.066566013 -0.041775864 -0.066033217 -2165.6779 0 1782800 -2165.6779 -2165.6779 -0.040157654 0.50898511 -0.17400785 -0.45545022 -2165.6779 0 1782900 -2165.6779 -2165.6779 0.028613716 -0.0080314723 0.041446344 0.052426276 -2165.6779 0 1783000 -2165.6779 -2165.6779 0.00073812919 -0.012303167 -0.0012851689 0.015802724 -2165.6779 0 1783100 -2165.6779 -2165.6779 -0.001934204 -0.0012186641 -0.0032379595 -0.0013459882 -2165.6779 0 1783200 -2165.6779 -2165.6779 0.0072521192 0.0064285724 0.0075967718 0.0077310134 -2165.6779 0 1783282 -2165.6779 -2165.6779 7.367442e-05 2.9884416e-05 9.9757845e-05 9.1380998e-05 -2165.6779 0 Loop time of 1.71219 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.64521962 -2165.67788786 -2165.67788786 Force two-norm initial, final = 9.98469 6.30317e-07 Force max component initial, final = 9.47611 3.74247e-07 Final line search alpha, max atom move = 1 3.74247e-07 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 70.53 Neigh | 0.29969 | 0.29969 | 0.29969 | 0.0 | 17.50 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 3.98 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.07 Other | | 0.1354 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48372 ave 48372 max 48372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48372 Ave neighs/atom = 417 Neighbor list builds = 360 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783282 -2166.4528 -2166.4528 -1040.9276 541.54347 -644.80206 -3019.5241 -2166.4528 0 1783300 -2166.4939 -2166.4939 -441.58174 -517.89058 -226.48676 -580.36788 -2166.4939 0 1783400 -2166.5 -2166.5 -16.799689 8.7269607 -31.136744 -27.989284 -2166.5 0 1783500 -2166.5002 -2166.5002 -0.73518774 -2.5581869 -1.475953 1.8285767 -2166.5002 0 1783600 -2166.5002 -2166.5002 -1.5189998 -4.06499 -0.13067349 -0.36133589 -2166.5002 0 1783700 -2166.5002 -2166.5002 0.014422383 -0.15058621 0.23529088 -0.041437516 -2166.5002 0 1783800 -2166.5002 -2166.5002 0.34168269 0.30560461 0.27881475 0.44062873 -2166.5002 0 1783900 -2166.5002 -2166.5002 -0.015043677 0.14528489 -0.036987551 -0.15342837 -2166.5002 0 1784000 -2166.5002 -2166.5002 0.069278203 0.05027882 0.25850948 -0.10095369 -2166.5002 0 1784057 -2166.5002 -2166.5002 -0.11080409 -0.029506264 -0.065739237 -0.23716678 -2166.5002 0 Loop time of 1.26484 on 1 procs for 775 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 = -2166.45279611 -2166.50022349 -2166.50022349 Force two-norm initial, final = 11.968 0.000939125 Force max component initial, final = 11.3276 0.000889745 Final line search alpha, max atom move = 1 0.000889745 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 61.98 Neigh | 0.32523 | 0.32523 | 0.32523 | 0.0 | 25.71 Comm | 0.05387 | 0.05387 | 0.05387 | 0.0 | 4.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.1009 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 389 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784057 -2167.3667 -2167.3667 -1181.65 634.62623 -775.49745 -3404.0787 -2167.3667 0 1784100 -2167.4224 -2167.4224 -304.77008 -473.30068 -156.54568 -284.46389 -2167.4224 0 1784200 -2167.426 -2167.426 -29.291685 19.612718 -67.591121 -39.896652 -2167.426 0 1784300 -2167.4261 -2167.4261 1.7562413 12.985335 -5.1986009 -2.5180101 -2167.4261 0 1784400 -2167.4261 -2167.4261 0.98755892 1.0949624 0.74718693 1.1205274 -2167.4261 0 1784500 -2167.4261 -2167.4261 1.0346872 -3.5454212 0.3008664 6.3486163 -2167.4261 0 1784600 -2167.4261 -2167.4261 0.27982926 -0.1259087 -0.15234496 1.1177414 -2167.4261 0 1784700 -2167.4261 -2167.4261 0.024094643 0.011203883 0.10290828 -0.041828233 -2167.4261 0 1784800 -2167.4261 -2167.4261 -0.12146901 -0.18923833 -0.26910209 0.093933396 -2167.4261 0 1784900 -2167.4261 -2167.4261 0.042614536 -0.045281021 0.064986248 0.10813838 -2167.4261 0 1784905 -2167.4261 -2167.4261 -0.10169163 -0.093978599 -0.031294728 -0.17980158 -2167.4261 0 Loop time of 1.38798 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.36667769 -2167.42607106 -2167.42607106 Force two-norm initial, final = 13.5368 0.000827237 Force max component initial, final = 12.7665 0.000674353 Final line search alpha, max atom move = 1 0.000674353 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8611 | 0.8611 | 0.8611 | 0.0 | 62.04 Neigh | 0.36431 | 0.36431 | 0.36431 | 0.0 | 26.25 Comm | 0.061251 | 0.061251 | 0.061251 | 0.0 | 4.41 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1004 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 434 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784905 -2168.3132 -2168.3132 -1176.8782 762.25718 -871.58998 -3421.3019 -2168.3132 0 1785000 -2168.3742 -2168.3742 -4.4682296 -13.631748 -0.82152828 1.0485873 -2168.3742 0 1785100 -2168.3747 -2168.3747 -0.77905341 2.6348522 9.2873228 -14.259335 -2168.3747 0 1785200 -2168.3747 -2168.3747 0.17077758 -0.36783116 -0.26820681 1.1483707 -2168.3747 0 1785300 -2168.3747 -2168.3747 0.1333568 0.60039875 0.17074336 -0.37107171 -2168.3747 0 1785400 -2168.3747 -2168.3747 0.069965729 -0.061464423 -0.58547416 0.85683577 -2168.3747 0 1785500 -2168.3747 -2168.3747 -0.1547238 -0.068833103 -0.093249166 -0.30208912 -2168.3747 0 1785600 -2168.3747 -2168.3747 0.084608857 0.065823998 0.059025446 0.12897713 -2168.3747 0 1785700 -2168.3747 -2168.3747 0.00072772705 0.00018431866 -0.00073727465 0.0027361371 -2168.3747 0 1785800 -2168.3747 -2168.3747 0.000302131 0.0013516085 0.00040253463 -0.00084775016 -2168.3747 0 1785900 -2168.3747 -2168.3747 -0.0010208978 -0.00076297781 -0.003342166 0.0010424503 -2168.3747 0 1786000 -2168.3747 -2168.3747 -1.4261771e-06 3.1648346e-06 1.0190316e-05 -1.7633682e-05 -2168.3747 0 1786100 -2168.3747 -2168.3747 -1.9168302e-07 7.8951948e-07 1.681217e-06 -3.0457856e-06 -2168.3747 0 1786144 -2168.3747 -2168.3747 1.662417e-08 -3.64158e-08 1.1458846e-08 7.4829465e-08 -2168.3747 0 Loop time of 1.76365 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.31320293 -2168.37474195 -2168.37474195 Force two-norm initial, final = 13.7751 3.51789e-10 Force max component initial, final = 12.8271 2.80568e-10 Final line search alpha, max atom move = 1 2.80568e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 71.33 Neigh | 0.28682 | 0.28682 | 0.28682 | 0.0 | 16.26 Comm | 0.072254 | 0.072254 | 0.072254 | 0.0 | 4.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.06 Other | | 0.1453 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 340 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786144 -2169.168 -2169.168 -1061.3787 834.37884 -945.00589 -3073.5091 -2169.168 0 1786200 -2169.215 -2169.215 0.28960848 18.628711 -25.501129 7.741243 -2169.215 0 1786300 -2169.2172 -2169.2172 -8.3742098 -21.46921 -14.861351 11.207932 -2169.2172 0 1786400 -2169.2172 -2169.2172 -3.7250533 -15.450218 11.473795 -7.1987368 -2169.2172 0 1786500 -2169.2172 -2169.2172 -0.25427338 -0.30228102 -0.18779845 -0.27274067 -2169.2172 0 1786600 -2169.2172 -2169.2172 -0.12815071 -0.29815565 0.13483959 -0.22113607 -2169.2172 0 1786692 -2169.2172 -2169.2172 0.045421664 -0.049060474 0.018287087 0.16703838 -2169.2172 0 Loop time of 0.918988 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.16796395 -2169.21718023 -2169.21718023 Force two-norm initial, final = 12.654 0.000782348 Force max component initial, final = 11.5197 0.00062611 Final line search alpha, max atom move = 1 0.00062611 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55636 | 0.55636 | 0.55636 | 0.0 | 60.54 Neigh | 0.25573 | 0.25573 | 0.25573 | 0.0 | 27.83 Comm | 0.041137 | 0.041137 | 0.041137 | 0.0 | 4.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.06516 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 306 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786692 -2169.7534 -2169.7534 -697.0265 899.31264 -949.33122 -2041.0609 -2169.7534 0 1786700 -2169.7683 -2169.7683 58.755653 153.49079 304.29072 -281.51455 -2169.7683 0 1786800 -2169.7748 -2169.7748 -14.822381 -55.652629 78.245337 -67.05985 -2169.7748 0 1786900 -2169.7757 -2169.7757 -42.322625 -71.142261 -26.525596 -29.300019 -2169.7757 0 1787000 -2169.7758 -2169.7758 5.3837309 2.7903539 9.2829707 4.077868 -2169.7758 0 1787100 -2169.7759 -2169.7759 0.65848208 0.20255009 1.1061819 0.66671427 -2169.7759 0 1787200 -2169.7759 -2169.7759 -2.039918 -2.716415 -2.9949063 -0.40843252 -2169.7759 0 1787300 -2169.7759 -2169.7759 -0.030177646 -0.037172021 -0.012839721 -0.040521197 -2169.7759 0 1787400 -2169.7759 -2169.7759 0.00015607277 0.00062569286 0.00082703983 -0.00098451439 -2169.7759 0 1787500 -2169.7759 -2169.7759 -1.1359997e-06 -1.5902158e-05 1.8050096e-05 -5.5559368e-06 -2169.7759 0 1787600 -2169.7759 -2169.7759 -1.7299535e-09 1.8374925e-07 -1.5776066e-07 -3.1178451e-08 -2169.7759 0 1787689 -2169.7759 -2169.7759 -1.2014938e-08 -1.914949e-08 -7.6622267e-09 -9.2330978e-09 -2169.7759 0 Loop time of 1.57838 on 1 procs for 997 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.75341947 -2169.77585599 -2169.77585599 Force two-norm initial, final = 9.2114 1.04448e-10 Force max component initial, final = 7.64796 7.17278e-11 Final line search alpha, max atom move = 1 7.17278e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 64.89 Neigh | 0.36811 | 0.36811 | 0.36811 | 0.0 | 23.32 Comm | 0.067434 | 0.067434 | 0.067434 | 0.0 | 4.27 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1175 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 439 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787689 -2169.8646 -2169.8646 -101.20494 928.58564 -859.37237 -372.82809 -2169.8646 0 1787700 -2169.8656 -2169.8656 -27.096924 -1.975253 -38.556137 -40.759383 -2169.8656 0 1787800 -2169.8659 -2169.8659 1.0680357 2.2147021 0.86595158 0.12345334 -2169.8659 0 1787900 -2169.8659 -2169.8659 0.04901314 0.21375504 0.0019037447 -0.068619367 -2169.8659 0 1788000 -2169.8659 -2169.8659 0.2086117 0.42208889 0.053784875 0.14996132 -2169.8659 0 1788100 -2169.8659 -2169.8659 -0.031721791 -0.013353065 -0.058951579 -0.02286073 -2169.8659 0 1788200 -2169.8659 -2169.8659 0.01583108 0.043002466 0.0057959031 -0.0013051289 -2169.8659 0 1788300 -2169.8659 -2169.8659 0.008493435 0.0067238283 0.011132719 0.0076237573 -2169.8659 0 1788400 -2169.8659 -2169.8659 -0.0018672736 -0.0011041897 -0.0030293439 -0.0014682872 -2169.8659 0 1788500 -2169.8659 -2169.8659 -0.0023130031 -0.0086582545 0.003604716 -0.0018854708 -2169.8659 0 1788548 -2169.8659 -2169.8659 -0.020647029 -0.029530083 -0.021185993 -0.011225009 -2169.8659 0 Loop time of 1.19034 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.8646144 -2169.86586132 -2169.86586132 Force two-norm initial, final = 4.94963 0.00015673 Force max component initial, final = 3.47887 0.000110611 Final line search alpha, max atom move = 1 0.000110611 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88502 | 0.88502 | 0.88502 | 0.0 | 74.35 Neigh | 0.15445 | 0.15445 | 0.15445 | 0.0 | 12.98 Comm | 0.047478 | 0.047478 | 0.047478 | 0.0 | 3.99 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.1024 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788548 -2169.3665 -2169.3665 665.66884 865.71296 -679.8337 1811.1273 -2169.3665 0 1788600 -2169.3815 -2169.3815 -96.307811 -199.78653 -66.583518 -22.553384 -2169.3815 0 1788700 -2169.3825 -2169.3825 -4.8200405 -11.331078 -1.9840868 -1.1449565 -2169.3825 0 1788800 -2169.3826 -2169.3826 -5.2822158 -13.89824 4.5332658 -6.4816734 -2169.3826 0 1788900 -2169.3826 -2169.3826 -1.3280943 -2.8083763 -2.6660905 1.4901838 -2169.3826 0 1789000 -2169.3826 -2169.3826 0.047453906 0.11506548 -0.0051767579 0.032473 -2169.3826 0 1789100 -2169.3826 -2169.3826 0.052246232 0.0087267227 0.050503436 0.097508539 -2169.3826 0 1789200 -2169.3826 -2169.3826 0.067843064 0.14196065 0.010514377 0.051054166 -2169.3826 0 1789300 -2169.3826 -2169.3826 0.0023891106 0.022371721 -0.01109723 -0.0041071589 -2169.3826 0 1789352 -2169.3826 -2169.3826 0.00098801676 -0.00080067849 -0.0068953754 0.010660104 -2169.3826 0 Loop time of 1.23235 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.36653218 -2169.3825831 -2169.3825831 Force two-norm initial, final = 8.05685 4.78606e-05 Force max component initial, final = 6.78508 3.99349e-05 Final line search alpha, max atom move = 1 3.99349e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81353 | 0.81353 | 0.81353 | 0.0 | 66.01 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 22.11 Comm | 0.051945 | 0.051945 | 0.051945 | 0.0 | 4.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.09353 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 327 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789352 -2168.2962 -2168.2962 1435.8948 715.19546 -460.19583 4052.6849 -2168.2962 0 1789400 -2168.3665 -2168.3665 -30.306585 -33.87131 -18.409819 -38.638626 -2168.3665 0 1789500 -2168.3706 -2168.3706 -41.690843 -45.831333 -11.062713 -68.178483 -2168.3706 0 1789600 -2168.3707 -2168.3707 -0.55050327 -6.1223347 -2.4747952 6.9456201 -2168.3707 0 1789700 -2168.3707 -2168.3707 0.66673099 0.68624879 1.4301592 -0.11621499 -2168.3707 0 1789800 -2168.3707 -2168.3707 0.40007837 -1.0970853 -1.1035586 3.4008789 -2168.3707 0 1789900 -2168.3707 -2168.3707 -0.48718254 -0.77171824 -1.7689707 1.0791413 -2168.3707 0 1790000 -2168.3707 -2168.3707 0.045717577 0.064623126 0.023778684 0.048750921 -2168.3707 0 1790100 -2168.3707 -2168.3707 -0.043973128 0.1279877 -0.084051298 -0.17585579 -2168.3707 0 1790200 -2168.3707 -2168.3707 -0.0032048676 0.030582887 -0.036579365 -0.0036181246 -2168.3707 0 1790300 -2168.3707 -2168.3707 -0.0028959065 -0.00046113782 -0.0063567416 -0.00186984 -2168.3707 0 1790400 -2168.3707 -2168.3707 0.0057251244 -0.0010060113 0.014927814 0.003253571 -2168.3707 0 1790500 -2168.3707 -2168.3707 2.5891672e-06 -3.0117305e-05 3.17e-05 6.1848068e-06 -2168.3707 0 1790534 -2168.3707 -2168.3707 2.0898608e-06 -5.3702268e-05 -4.1642544e-05 0.00010161439 -2168.3707 0 Loop time of 1.7324 on 1 procs for 1182 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 = -2168.29616142 -2168.37073372 -2168.37073372 Force two-norm initial, final = 15.8103 4.60869e-07 Force max component initial, final = 15.1849 3.80709e-07 Final line search alpha, max atom move = 1 3.80709e-07 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 69.07 Neigh | 0.32815 | 0.32815 | 0.32815 | 0.0 | 18.94 Comm | 0.069769 | 0.069769 | 0.069769 | 0.0 | 4.03 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.06 Other | | 0.1366 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 366 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790534 -2166.8555 -2166.8555 1990.8194 459.54509 -247.37653 5760.2895 -2166.8555 0 1790600 -2166.9938 -2166.9938 -15.180928 -155.28548 -333.54584 443.28854 -2166.9938 0 1790700 -2166.9991 -2166.9991 1.2802107 -3.9746448 5.7896952 2.0255816 -2166.9991 0 1790800 -2166.9992 -2166.9992 6.8512109 17.851313 11.428342 -8.7260232 -2166.9992 0 1790900 -2166.9992 -2166.9992 -7.228429 -11.411262 -8.8164599 -1.4575646 -2166.9992 0 1791000 -2166.9992 -2166.9992 -3.8298685 3.0406931 -2.7190861 -11.811213 -2166.9992 0 1791100 -2166.9992 -2166.9992 -0.17229368 -0.0076019708 -0.23221999 -0.27705908 -2166.9992 0 1791200 -2166.9992 -2166.9992 -0.15754742 -0.32999162 -0.61031963 0.46766899 -2166.9992 0 1791263 -2166.9992 -2166.9992 0.003589714 0.0032128439 0.011825944 -0.0042696456 -2166.9992 0 Loop time of 1.26546 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.85546185 -2166.99922471 -2166.99922471 Force two-norm initial, final = 22.0996 0.000151713 Force max component initial, final = 21.59 4.43445e-05 Final line search alpha, max atom move = 1 4.43445e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7391 | 0.7391 | 0.7391 | 0.0 | 58.41 Neigh | 0.38246 | 0.38246 | 0.38246 | 0.0 | 30.22 Comm | 0.05688 | 0.05688 | 0.05688 | 0.0 | 4.49 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.05 Other | | 0.0862 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 457 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791263 -2165.2795 -2165.2795 2268.344 167.71422 -60.938715 6698.2566 -2165.2795 0 1791300 -2165.453 -2165.453 45.092047 63.064228 57.621927 14.589985 -2165.453 0 1791400 -2165.4654 -2165.4654 -54.678484 -67.950738 16.984938 -113.06965 -2165.4654 0 1791500 -2165.4659 -2165.4659 -1.2377203 -2.4394662 -2.6200185 1.346324 -2165.4659 0 1791600 -2165.466 -2165.466 2.0250573 -6.8329375 10.40344 2.5046697 -2165.466 0 1791700 -2165.466 -2165.466 1.6028349 1.3140047 3.8929381 -0.39843812 -2165.466 0 1791800 -2165.466 -2165.466 1.1258388 1.389564 1.415274 0.5726786 -2165.466 0 1791900 -2165.466 -2165.466 -0.49899597 -1.4277097 0.19352872 -0.26280698 -2165.466 0 1792000 -2165.466 -2165.466 -0.013265681 -0.029903704 0.0026286843 -0.012522024 -2165.466 0 1792100 -2165.466 -2165.466 -0.0031146735 -0.0085282849 0.00041022081 -0.0012259564 -2165.466 0 1792200 -2165.466 -2165.466 3.521109e-05 0.0030792343 -0.0097863426 0.0068127416 -2165.466 0 1792300 -2165.466 -2165.466 0.0063501031 0.021794782 -0.0019069802 -0.00083749215 -2165.466 0 1792328 -2165.466 -2165.466 0.0020317936 0.023600349 0.014615016 -0.032119983 -2165.466 0 Loop time of 1.74457 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.27951714 -2165.4659822 -2165.4659822 Force two-norm initial, final = 25.6063 0.000159435 Force max component initial, final = 25.1168 0.000120432 Final line search alpha, max atom move = 1 0.000120432 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.0812 | 1.0812 | 0.0 | 61.97 Neigh | 0.4603 | 0.4603 | 0.4603 | 0.0 | 26.38 Comm | 0.07572 | 0.07572 | 0.07572 | 0.0 | 4.34 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1263 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 532 Dangerous builds = 374 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792328 -2163.7371 -2163.7371 2315.6755 -48.45438 48.571557 6946.9095 -2163.7371 0 1792400 -2163.9267 -2163.9267 -12.523983 -40.293709 -25.66996 28.39172 -2163.9267 0 1792500 -2163.9313 -2163.9313 19.786415 39.032827 17.739809 2.5866081 -2163.9313 0 1792600 -2163.9315 -2163.9315 2.7395604 3.5689762 14.021764 -9.3720584 -2163.9315 0 1792700 -2163.9316 -2163.9316 9.2097721 55.79905 -3.6131381 -24.556596 -2163.9316 0 1792800 -2163.9316 -2163.9316 -0.11246761 -1.5051505 1.3108687 -0.14312098 -2163.9316 0 1792900 -2163.9316 -2163.9316 0.04396742 0.071975606 0.0033274486 0.056599205 -2163.9316 0 1793000 -2163.9316 -2163.9316 0.21268151 -0.030363937 0.13648216 0.5319263 -2163.9316 0 1793057 -2163.9316 -2163.9316 0.0015474887 0.019281157 0.0078801866 -0.022518877 -2163.9316 0 Loop time of 1.25861 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.73710742 -2163.9315685 -2163.9315685 Force two-norm initial, final = 26.5464 0.00012018 Force max component initial, final = 26.0628 8.4479e-05 Final line search alpha, max atom move = 1 8.4479e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73801 | 0.73801 | 0.73801 | 0.0 | 58.64 Neigh | 0.3763 | 0.3763 | 0.3763 | 0.0 | 29.90 Comm | 0.056544 | 0.056544 | 0.056544 | 0.0 | 4.49 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.08695 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 450 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793057 -2162.3168 -2162.3168 2192.8879 -186.06774 88.5791 6676.1523 -2162.3168 0 1793100 -2162.4834 -2162.4834 -558.09094 -321.96572 -84.109866 -1268.1972 -2162.4834 0 1793200 -2162.4932 -2162.4932 -126.39677 -277.69759 -86.017811 -15.474918 -2162.4932 0 1793300 -2162.4936 -2162.4936 -19.930375 -37.452721 17.360214 -39.698617 -2162.4936 0 1793400 -2162.4936 -2162.4936 -0.59044971 -2.0434958 3.7923152 -3.5201686 -2162.4936 0 1793500 -2162.4936 -2162.4936 0.89439165 0.96162458 0.87384627 0.8477041 -2162.4936 0 1793600 -2162.4936 -2162.4936 -1.3122857 -1.7140293 0.26258672 -2.4854145 -2162.4936 0 1793700 -2162.4936 -2162.4936 0.16253065 0.094287097 0.26496421 0.12834063 -2162.4936 0 1793800 -2162.4936 -2162.4936 0.0053464644 0.006382896 0.025339033 -0.015682536 -2162.4936 0 1793900 -2162.4936 -2162.4936 0.052669349 0.01220452 0.099227858 0.046575668 -2162.4936 0 1794000 -2162.4936 -2162.4936 0.0027332447 -0.00065765899 0.0064731052 0.0023842879 -2162.4936 0 1794100 -2162.4936 -2162.4936 0.0088365937 0.013079552 0.0082594343 0.0051707952 -2162.4936 0 1794160 -2162.4936 -2162.4936 0.013380929 0.02329129 0.0026545444 0.014196953 -2162.4936 0 Loop time of 1.68525 on 1 procs for 1103 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 = -2162.31677051 -2162.49363389 -2162.49363389 Force two-norm initial, final = 25.5216 0.000104083 Force max component initial, final = 25.0607 8.74863e-05 Final line search alpha, max atom move = 1 8.74863e-05 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 66.34 Neigh | 0.36478 | 0.36478 | 0.36478 | 0.0 | 21.65 Comm | 0.071766 | 0.071766 | 0.071766 | 0.0 | 4.26 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.06 Other | | 0.1294 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 440 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794160 -2161.0598 -2161.0598 2004.2223 -270.96523 124.45964 6159.1725 -2161.0598 0 1794200 -2161.1992 -2161.1992 4.8507268 15.038318 1.5271292 -2.0132667 -2161.1992 0 1794300 -2161.2074 -2161.2074 -24.925293 -47.242993 -146.29996 118.76707 -2161.2074 0 1794400 -2161.2076 -2161.2076 29.663449 24.908146 19.562162 44.520038 -2161.2076 0 1794500 -2161.2076 -2161.2076 2.0077787 -9.681306 7.9351866 7.7694556 -2161.2076 0 1794600 -2161.2076 -2161.2076 0.87850405 -3.4927594 2.0142644 4.1140071 -2161.2076 0 1794700 -2161.2076 -2161.2076 -0.39297489 -0.61170564 -0.28441093 -0.2828081 -2161.2076 0 1794800 -2161.2076 -2161.2076 0.00076929224 0.053300642 0.023530306 -0.074523072 -2161.2076 0 1794900 -2161.2076 -2161.2076 -0.40664256 -0.35500877 -0.69167854 -0.17324038 -2161.2076 0 1795000 -2161.2076 -2161.2076 0.00095755892 0.0005831429 0.0013601322 0.00092940171 -2161.2076 0 1795076 -2161.2076 -2161.2076 0.00036331424 0.00040945447 0.00012983329 0.00055065495 -2161.2076 0 Loop time of 1.51273 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.05979595 -2161.20764707 -2161.20764707 Force two-norm initial, final = 23.5538 2.62509e-06 Force max component initial, final = 23.1326 2.0681e-06 Final line search alpha, max atom move = 1 2.0681e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94265 | 0.94265 | 0.94265 | 0.0 | 62.31 Neigh | 0.38957 | 0.38957 | 0.38957 | 0.0 | 25.75 Comm | 0.066371 | 0.066371 | 0.066371 | 0.0 | 4.39 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1131 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 458 Dangerous builds = 328 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795076 -2159.984 -2159.984 1714.1677 -320.03145 130.00508 5332.5296 -2159.984 0 1795100 -2160.0831 -2160.0831 -184.1395 -405.86628 -268.58772 122.03551 -2160.0831 0 1795200 -2160.0964 -2160.0964 5.4326381 210.27165 -80.881154 -113.09258 -2160.0964 0 1795300 -2160.0968 -2160.0968 -8.8862683 16.742159 -19.535522 -23.865442 -2160.0968 0 1795400 -2160.0968 -2160.0968 -2.8507535 7.0507915 -11.338975 -4.2640764 -2160.0968 0 1795500 -2160.0968 -2160.0968 0.18519458 0.20543926 0.0082025669 0.34194191 -2160.0968 0 1795600 -2160.0968 -2160.0968 0.20534654 0.33379695 0.63679799 -0.35455531 -2160.0968 0 1795700 -2160.0968 -2160.0968 -0.21609517 -0.090519862 -0.098179326 -0.45958631 -2160.0968 0 1795800 -2160.0968 -2160.0968 0.099648426 0.14327051 0.2350812 -0.079406428 -2160.0968 0 1795802 -2160.0968 -2160.0968 0.0035613742 0.0037531789 -0.0039828034 0.010913747 -2160.0968 0 Loop time of 1.22306 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.98403008 -2160.09682842 -2160.09682842 Force two-norm initial, final = 20.4197 0.000131505 Force max component initial, final = 20.0383 4.10106e-05 Final line search alpha, max atom move = 1 4.10106e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73237 | 0.73237 | 0.73237 | 0.0 | 59.88 Neigh | 0.34927 | 0.34927 | 0.34927 | 0.0 | 28.56 Comm | 0.054715 | 0.054715 | 0.054715 | 0.0 | 4.47 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.08592 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 422 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795802 -2159.0837 -2159.0837 1432.8571 -325.43042 109.28384 4514.7179 -2159.0837 0 1795900 -2159.164 -2159.164 97.493308 59.060744 -102.74378 336.16296 -2159.164 0 1796000 -2159.1651 -2159.1651 9.0713733 32.022489 -18.860883 14.052513 -2159.1651 0 1796100 -2159.1652 -2159.1652 -0.025202577 -3.9083162 1.515958 2.3167505 -2159.1652 0 1796200 -2159.1652 -2159.1652 0.60439513 0.24790428 0.75963141 0.80564969 -2159.1652 0 1796300 -2159.1652 -2159.1652 -0.41049452 -1.144583 -0.35586555 0.268965 -2159.1652 0 1796303 -2159.1652 -2159.1652 -0.016459197 -0.02425095 -0.041591118 0.016464476 -2159.1652 0 Loop time of 0.897048 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.08371733 -2159.16515588 -2159.16515588 Force two-norm initial, final = 17.3026 0.000476108 Force max component initial, final = 16.9729 0.000156415 Final line search alpha, max atom move = 1 0.000156415 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50508 | 0.50508 | 0.50508 | 0.0 | 56.31 Neigh | 0.29136 | 0.29136 | 0.29136 | 0.0 | 32.48 Comm | 0.040967 | 0.040967 | 0.040967 | 0.0 | 4.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.05 Other | | 0.05909 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 352 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796303 -2158.3548 -2158.3548 1135.2966 -326.16547 78.707962 3653.3473 -2158.3548 0 1796400 -2158.4084 -2158.4084 1.008792 -6.5558418 34.18162 -24.599403 -2158.4084 0 1796500 -2158.4091 -2158.4091 -5.0300423 -26.715803 31.113756 -19.48808 -2158.4091 0 1796600 -2158.4091 -2158.4091 -1.1449545 -1.4587137 -1.5059805 -0.47016939 -2158.4091 0 1796700 -2158.4091 -2158.4091 0.026795211 0.45181285 -0.048536028 -0.32289119 -2158.4091 0 1796800 -2158.4091 -2158.4091 -0.11531153 -0.082344437 0.0022972048 -0.26588737 -2158.4091 0 1796900 -2158.4091 -2158.4091 0.033505301 0.23599697 -0.17165419 0.036173118 -2158.4091 0 1796944 -2158.4091 -2158.4091 0.012509923 0.03972157 0.024563111 -0.026754911 -2158.4091 0 Loop time of 1.12351 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.35475897 -2158.40912673 -2158.40912673 Force two-norm initial, final = 14.0232 0.000239249 Force max component initial, final = 13.74 0.000149444 Final line search alpha, max atom move = 1 0.000149444 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64527 | 0.64527 | 0.64527 | 0.0 | 57.43 Neigh | 0.35142 | 0.35142 | 0.35142 | 0.0 | 31.28 Comm | 0.050989 | 0.050989 | 0.050989 | 0.0 | 4.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.07513 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 426 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796944 -2157.7902 -2157.7902 879.48698 -274.11948 70.121139 2842.4593 -2157.7902 0 1797000 -2157.8224 -2157.8224 206.35621 313.08986 179.64108 126.33769 -2157.8224 0 1797100 -2157.8233 -2157.8233 6.8487279 17.069889 -12.439963 15.916257 -2157.8233 0 1797200 -2157.8235 -2157.8235 -1.0133668 -0.94024674 -1.5979811 -0.50187257 -2157.8235 0 1797300 -2157.8235 -2157.8235 0.093046026 0.074425044 0.11562918 0.089083852 -2157.8235 0 1797400 -2157.8235 -2157.8235 0.44700458 -0.26752882 1.2045527 0.40398987 -2157.8235 0 1797500 -2157.8235 -2157.8235 0.014180587 -0.099594726 -0.0038076974 0.14594419 -2157.8235 0 1797600 -2157.8235 -2157.8235 0.26966552 0.59025077 0.17145972 0.047286051 -2157.8235 0 1797700 -2157.8235 -2157.8235 0.13198989 0.030432893 0.28339488 0.082141888 -2157.8235 0 1797793 -2157.8235 -2157.8235 0.017679078 0.030625285 0.0024802681 0.019931681 -2157.8235 0 Loop time of 1.26899 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.79024227 -2157.82346131 -2157.82346131 Force two-norm initial, final = 10.9185 0.000231029 Force max component initial, final = 10.6938 0.00011525 Final line search alpha, max atom move = 1 0.00011525 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85567 | 0.85567 | 0.85567 | 0.0 | 67.43 Neigh | 0.26042 | 0.26042 | 0.26042 | 0.0 | 20.52 Comm | 0.053115 | 0.053115 | 0.053115 | 0.0 | 4.19 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.09887 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 316 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797793 -2157.3845 -2157.3845 648.47536 -174.3735 65.192355 2054.6072 -2157.3845 0 1797800 -2157.3962 -2157.3962 93.227643 -10.954381 -21.5523 312.18961 -2157.3962 0 1797900 -2157.4017 -2157.4017 -38.27945 -67.549348 -1.8648961 -45.424107 -2157.4017 0 1798000 -2157.402 -2157.402 -17.539558 -27.352954 -18.370354 -6.8953656 -2157.402 0 1798100 -2157.402 -2157.402 0.073377946 0.077735595 0.019901087 0.12249716 -2157.402 0 1798182 -2157.402 -2157.402 -0.07856957 0.10779101 -0.17014736 -0.17335236 -2157.402 0 Loop time of 0.701023 on 1 procs for 389 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 = -2157.38446247 -2157.40197737 -2157.40197737 Force two-norm initial, final = 7.88519 0.00128417 Force max component initial, final = 7.73176 0.000652351 Final line search alpha, max atom move = 1 0.000652351 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39391 | 0.39391 | 0.39391 | 0.0 | 56.19 Neigh | 0.22783 | 0.22783 | 0.22783 | 0.0 | 32.50 Comm | 0.032454 | 0.032454 | 0.032454 | 0.0 | 4.63 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.05 Other | | 0.0464 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 274 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798182 -2157.1314 -2157.1314 391.10152 -133.76719 33.618206 1273.4535 -2157.1314 0 1798200 -2157.1372 -2157.1372 -55.790847 -9.7281556 -4.9985344 -152.64585 -2157.1372 0 1798300 -2157.1382 -2157.1382 19.020757 -22.737835 -27.991662 107.79177 -2157.1382 0 1798400 -2157.1383 -2157.1383 -0.59742477 -1.2935368 -0.92923976 0.43050225 -2157.1383 0 1798500 -2157.1383 -2157.1383 -0.01016082 -0.078755091 0.021831915 0.026440715 -2157.1383 0 1798600 -2157.1383 -2157.1383 -0.047249258 -0.10772543 0.037171977 -0.071194319 -2157.1383 0 1798700 -2157.1383 -2157.1383 -0.016384329 -0.018549719 -0.013759893 -0.016843374 -2157.1383 0 1798800 -2157.1383 -2157.1383 -0.018937166 -0.023285964 -0.017643869 -0.015881665 -2157.1383 0 1798900 -2157.1383 -2157.1383 -0.0021935757 -0.0038867053 -0.00091238684 -0.0017816349 -2157.1383 0 1799000 -2157.1383 -2157.1383 -4.5362594e-07 6.4726551e-07 7.5397429e-07 -2.7621176e-06 -2157.1383 0 1799073 -2157.1383 -2157.1383 2.8019896e-08 7.3918897e-08 4.2036974e-08 -3.1896182e-08 -2157.1383 0 Loop time of 1.2698 on 1 procs for 891 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 = -2157.13144957 -2157.13828079 -2157.13828079 Force two-norm initial, final = 4.89577 8.38844e-10 Force max component initial, final = 4.7931 2.78257e-10 Final line search alpha, max atom move = 1 2.78257e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90165 | 0.90165 | 0.90165 | 0.0 | 71.01 Neigh | 0.21082 | 0.21082 | 0.21082 | 0.0 | 16.60 Comm | 0.052015 | 0.052015 | 0.052015 | 0.0 | 4.10 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1043 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 254 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799073 -2157.0287 -2157.0287 170.69557 -29.415517 14.248833 527.2534 -2157.0287 0 1799100 -2157.0298 -2157.0298 -15.563689 -37.029371 38.750955 -48.412649 -2157.0298 0 1799200 -2157.0299 -2157.0299 1.9424621 3.5641145 0.7339109 1.5293608 -2157.0299 0 1799300 -2157.0299 -2157.0299 -1.8056538 -2.4026967 -0.38275501 -2.6315096 -2157.0299 0 1799400 -2157.0299 -2157.0299 0.060715954 -0.020924324 0.17430904 0.028763141 -2157.0299 0 1799500 -2157.0299 -2157.0299 -0.035359256 -0.027041765 -0.076084228 -0.0029517746 -2157.0299 0 1799600 -2157.0299 -2157.0299 -0.0022272315 -0.0041511431 0.00074642663 -0.0032769782 -2157.0299 0 1799700 -2157.0299 -2157.0299 -0.011360774 -0.050981164 -0.024457195 0.041356038 -2157.0299 0 1799800 -2157.0299 -2157.0299 -0.00043718088 -0.00063628598 0.00038924929 -0.0010645059 -2157.0299 0 1799900 -2157.0299 -2157.0299 4.3071906e-05 0.00045954004 -2.5723291e-05 -0.00030460103 -2157.0299 0 1800000 -2157.0299 -2157.0299 0.00016956166 0.00018036682 0.00017844018 0.00014987797 -2157.0299 0 1800100 -2157.0299 -2157.0299 -4.2079635e-08 4.705141e-07 4.481978e-06 -5.078731e-06 -2157.0299 0 1800172 -2157.0299 -2157.0299 5.1689571e-07 2.650779e-07 9.3526513e-07 3.5034409e-07 -2157.0299 0 Loop time of 1.47951 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.02874823 -2157.02992691 -2157.02992691 Force two-norm initial, final = 2.01888 1.30843e-08 Force max component initial, final = 1.98474 3.5208e-09 Final line search alpha, max atom move = 1 3.5208e-09 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 75.33 Neigh | 0.1758 | 0.1758 | 0.1758 | 0.0 | 11.88 Comm | 0.058761 | 0.058761 | 0.058761 | 0.0 | 3.97 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.07 Other | | 0.1292 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 214 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800172 -2157.0754 -2157.0754 -56.530344 40.568793 -4.8762118 -205.28361 -2157.0754 0 1800200 -2157.0755 -2157.0755 -25.136945 -56.067394 -16.370861 -2.9725811 -2157.0755 0 1800300 -2157.0756 -2157.0756 -7.2384186 -4.1780646 -8.3625421 -9.1746493 -2157.0756 0 1800400 -2157.0756 -2157.0756 0.034887183 0.16145659 -0.018559484 -0.038235557 -2157.0756 0 1800427 -2157.0756 -2157.0756 -0.016773085 0.013245917 -0.029493319 -0.034071853 -2157.0756 0 Loop time of 0.382418 on 1 procs for 255 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 = -2157.07536742 -2157.07555553 -2157.07555553 Force two-norm initial, final = 0.800152 0.000202109 Force max component initial, final = 0.772791 0.000128264 Final line search alpha, max atom move = 1 0.000128264 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25873 | 0.25873 | 0.25873 | 0.0 | 67.66 Neigh | 0.077178 | 0.077178 | 0.077178 | 0.0 | 20.18 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 4.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.06 Other | | 0.03008 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 94 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800427 -2157.271 -2157.271 -277.82699 81.952719 1.9600522 -917.39375 -2157.271 0 1800500 -2157.2746 -2157.2746 -18.196363 -81.35241 -17.910956 44.674277 -2157.2746 0 1800600 -2157.2748 -2157.2748 -3.4698653 -7.618213 0.28990671 -3.0812897 -2157.2748 0 1800700 -2157.2748 -2157.2748 -2.2798333 0.51161418 -6.4392662 -0.91184778 -2157.2748 0 1800800 -2157.2748 -2157.2748 -0.93774422 -0.60151302 -1.5034443 -0.70827531 -2157.2748 0 1800900 -2157.2748 -2157.2748 -0.69903813 -1.0285954 -2.7613948 1.6928758 -2157.2748 0 1801000 -2157.2748 -2157.2748 -0.14286318 0.061456525 -0.20401667 -0.2860294 -2157.2748 0 1801100 -2157.2748 -2157.2748 -0.057400169 -0.067802702 -0.084631157 -0.019766648 -2157.2748 0 1801200 -2157.2748 -2157.2748 0.0044405719 -0.0040428293 0.00949235 0.0078721949 -2157.2748 0 1801300 -2157.2748 -2157.2748 3.0940168e-06 6.6742666e-06 -1.9290823e-06 4.5368663e-06 -2157.2748 0 1801400 -2157.2748 -2157.2748 3.8444878e-08 -6.2629923e-08 -3.7237404e-08 2.1520196e-07 -2157.2748 0 1801441 -2157.2748 -2157.2748 -8.6461729e-08 -8.7638249e-08 6.7197155e-09 -1.7846665e-07 -2157.2748 0 Loop time of 1.42358 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.27097825 -2157.27476723 -2157.27476723 Force two-norm initial, final = 3.5212 9.45147e-10 Force max component initial, final = 3.45347 6.71825e-10 Final line search alpha, max atom move = 1 6.71825e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 72.06 Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 15.43 Comm | 0.058206 | 0.058206 | 0.058206 | 0.0 | 4.09 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1187 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 268 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801441 -2157.6185 -2157.6185 -481.64262 172.99956 -11.702544 -1606.2249 -2157.6185 0 1801500 -2157.6296 -2157.6296 -9.3228899 -24.089863 -8.6197656 4.7409593 -2157.6296 0 1801600 -2157.6302 -2157.6302 -18.872324 -36.968756 -8.3039218 -11.344294 -2157.6302 0 1801700 -2157.6302 -2157.6302 1.074635 3.2186536 -2.2407744 2.2460257 -2157.6302 0 1801800 -2157.6302 -2157.6302 -0.58116113 -0.29533275 -0.62512188 -0.82302875 -2157.6302 0 1801900 -2157.6302 -2157.6302 0.0047924174 -0.046125377 0.10178942 -0.041286787 -2157.6302 0 1802000 -2157.6302 -2157.6302 0.079981605 0.31789049 0.066231285 -0.14417696 -2157.6302 0 1802100 -2157.6302 -2157.6302 -0.0066160401 -0.0072437805 -0.015575554 0.002971214 -2157.6302 0 1802200 -2157.6302 -2157.6302 -0.016207038 -0.0038058112 -0.025254943 -0.019560359 -2157.6302 0 1802300 -2157.6302 -2157.6302 0.0024902986 0.002752776 0.0012807389 0.0034373808 -2157.6302 0 1802400 -2157.6302 -2157.6302 4.0874418e-05 -5.8822603e-07 0.00026639225 -0.00014318077 -2157.6302 0 1802500 -2157.6302 -2157.6302 2.3559605e-06 -4.9856073e-05 4.4386905e-05 1.253705e-05 -2157.6302 0 1802600 -2157.6302 -2157.6302 3.6777978e-07 2.0214186e-07 5.7065292e-07 3.3054456e-07 -2157.6302 0 1802680 -2157.6302 -2157.6302 -1.6554209e-08 -3.3074633e-08 -6.423584e-09 -1.0164411e-08 -2157.6302 0 Loop time of 1.72868 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.61846295 -2157.63024583 -2157.63024583 Force two-norm initial, final = 6.17608 1.83211e-10 Force max component initial, final = 6.04598 1.24475e-10 Final line search alpha, max atom move = 1 1.24475e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 72.29 Neigh | 0.26456 | 0.26456 | 0.26456 | 0.0 | 15.30 Comm | 0.069646 | 0.069646 | 0.069646 | 0.0 | 4.03 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.1434 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 322 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802680 -2158.1223 -2158.1223 -729.95442 184.87382 -70.998364 -2303.7387 -2158.1223 0 1802700 -2158.1433 -2158.1433 -4.3497472 146.36178 -74.479501 -84.93152 -2158.1433 0 1802800 -2158.1466 -2158.1466 -6.3155697 1.4581718 -38.098137 17.693257 -2158.1466 0 1802900 -2158.1468 -2158.1468 -0.74997098 0.89040075 -8.3332921 5.1929784 -2158.1468 0 1803000 -2158.1468 -2158.1468 0.35308886 -4.3256377 2.6335869 2.7513174 -2158.1468 0 1803100 -2158.1468 -2158.1468 -0.086613893 -0.25662576 0.15248153 -0.15569745 -2158.1468 0 1803200 -2158.1468 -2158.1468 -0.17828325 -0.031881594 -0.37388288 -0.12908527 -2158.1468 0 1803300 -2158.1468 -2158.1468 -0.15156547 0.15633807 -0.076540869 -0.53449361 -2158.1468 0 1803386 -2158.1468 -2158.1468 0.29470274 0.22209326 0.33372497 0.32828997 -2158.1468 0 Loop time of 1.12571 on 1 procs for 706 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 = -2158.1222519 -2158.14681636 -2158.14681636 Force two-norm initial, final = 8.8381 0.00203954 Force max component initial, final = 8.67013 0.00125571 Final line search alpha, max atom move = 1 0.00125571 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71204 | 0.71204 | 0.71204 | 0.0 | 63.25 Neigh | 0.28172 | 0.28172 | 0.28172 | 0.0 | 25.03 Comm | 0.048901 | 0.048901 | 0.048901 | 0.0 | 4.34 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.0823 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 344 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803386 -2158.7883 -2158.7883 -934.65158 239.83 -74.698613 -2969.0861 -2158.7883 0 1803400 -2158.8222 -2158.8222 -80.515507 -36.361652 101.15215 -306.33702 -2158.8222 0 1803500 -2158.8296 -2158.8296 12.840774 -33.545383 -209.09436 281.16206 -2158.8296 0 1803600 -2158.83 -2158.83 -12.344868 -25.515434 -10.02662 -1.4925512 -2158.83 0 1803700 -2158.83 -2158.83 5.4081287 12.581551 0.62455091 3.0182843 -2158.83 0 1803800 -2158.83 -2158.83 -0.32459038 -0.30505546 0.014088734 -0.68280441 -2158.83 0 1803900 -2158.83 -2158.83 -0.38815262 0.88664919 -1.1347447 -0.91636233 -2158.83 0 1804000 -2158.83 -2158.83 -0.6507426 -1.4022746 -1.6137128 1.0637596 -2158.83 0 1804083 -2158.83 -2158.83 0.097678015 -0.0079583158 0.091585832 0.20940653 -2158.83 0 Loop time of 1.18104 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 = -2158.78834869 -2158.8300095 -2158.8300095 Force two-norm initial, final = 11.3888 0.000873599 Force max component initial, final = 11.1715 0.000787917 Final line search alpha, max atom move = 1 0.000787917 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70147 | 0.70147 | 0.70147 | 0.0 | 59.39 Neigh | 0.34378 | 0.34378 | 0.34378 | 0.0 | 29.11 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 4.48 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.08208 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 418 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804083 -2159.6232 -2159.6232 -1156.6104 256.70301 -103.19605 -3623.3381 -2159.6232 0 1804100 -2159.6762 -2159.6762 -381.94473 -213.17075 -1161.4369 228.77345 -2159.6762 0 1804200 -2159.6858 -2159.6858 -28.036511 -33.357929 -84.596369 33.844765 -2159.6858 0 1804300 -2159.6864 -2159.6864 8.4516152 2.106451 14.180526 9.0678687 -2159.6864 0 1804400 -2159.6865 -2159.6865 0.07700794 1.3801164 0.76359315 -1.9126857 -2159.6865 0 1804500 -2159.6865 -2159.6865 -1.2413007 -0.016208156 -0.52832867 -3.1793652 -2159.6865 0 1804600 -2159.6865 -2159.6865 0.26075227 0.48926972 0.24894508 0.044042022 -2159.6865 0 1804700 -2159.6865 -2159.6865 -0.045921936 0.20206426 -0.14010827 -0.1997218 -2159.6865 0 1804800 -2159.6865 -2159.6865 -0.42324427 -0.25761141 -0.73380376 -0.27831764 -2159.6865 0 1804866 -2159.6865 -2159.6865 -0.058974598 0.0025417088 -0.13989783 -0.03956767 -2159.6865 0 Loop time of 1.30169 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.62316482 -2159.68651214 -2159.68651214 Force two-norm initial, final = 13.8879 0.000801439 Force max component initial, final = 13.6292 0.000526051 Final line search alpha, max atom move = 1 0.000526051 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79141 | 0.79141 | 0.79141 | 0.0 | 60.80 Neigh | 0.35827 | 0.35827 | 0.35827 | 0.0 | 27.52 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 4.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.09289 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 434 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804866 -2160.6328 -2160.6328 -1346.2106 276.25178 -100.26194 -4214.6217 -2160.6328 0 1804900 -2160.7122 -2160.7122 262.12348 447.66308 75.681577 263.0258 -2160.7122 0 1805000 -2160.7209 -2160.7209 0.60381429 -30.364397 6.4798119 25.696028 -2160.7209 0 1805100 -2160.7211 -2160.7211 -3.2541335 -5.1625003 -3.55114 -1.0487602 -2160.7211 0 1805200 -2160.7211 -2160.7211 0.67014092 1.2804214 0.62753861 0.10246277 -2160.7211 0 1805300 -2160.7211 -2160.7211 -2.4151978 -1.0923278 1.9505895 -8.103855 -2160.7211 0 1805400 -2160.7211 -2160.7211 -0.073707331 -0.047911871 -0.05959194 -0.11361818 -2160.7211 0 1805477 -2160.7211 -2160.7211 -0.061622678 0.04840814 -0.064384373 -0.1688918 -2160.7211 0 Loop time of 1.13874 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 = -2160.63277253 -2160.72110932 -2160.72110932 Force two-norm initial, final = 16.1482 0.00071488 Force max component initial, final = 15.8474 0.000635056 Final line search alpha, max atom move = 1 0.000635056 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 54.23 Neigh | 0.39752 | 0.39752 | 0.39752 | 0.0 | 34.91 Comm | 0.050218 | 0.050218 | 0.050218 | 0.0 | 4.41 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.07276 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 421 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805477 -2161.8166 -2161.8166 -1560.9032 226.51921 -108.71568 -4800.5132 -2161.8166 0 1805500 -2161.9182 -2161.9182 -211.67704 -57.565635 -643.58 66.11452 -2161.9182 0 1805600 -2161.933 -2161.933 -115.24721 -177.98822 -114.28605 -53.467349 -2161.933 0 1805700 -2161.9332 -2161.9332 5.4800618 -43.697917 58.196272 1.9418303 -2161.9332 0 1805800 -2161.9333 -2161.9333 -3.340975 -3.5398174 0.94165208 -7.4247597 -2161.9333 0 1805900 -2161.9333 -2161.9333 1.3219774 2.0060777 1.0895961 0.87025847 -2161.9333 0 1806000 -2161.9333 -2161.9333 -4.6446793 -1.062709 -14.823377 1.9520486 -2161.9333 0 1806100 -2161.9333 -2161.9333 0.15202558 0.35260502 -0.28307802 0.38654972 -2161.9333 0 1806200 -2161.9333 -2161.9333 -0.065694682 -0.031492118 -0.00071087975 -0.16488105 -2161.9333 0 1806206 -2161.9333 -2161.9333 0.021053437 0.0017546818 0.10397557 -0.042569942 -2161.9333 0 Loop time of 1.26925 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.81659317 -2161.93330259 -2161.93330259 Force two-norm initial, final = 18.3698 0.000483542 Force max component initial, final = 18.0427 0.000390621 Final line search alpha, max atom move = 1 0.000390621 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73653 | 0.73653 | 0.73653 | 0.0 | 58.03 Neigh | 0.38733 | 0.38733 | 0.38733 | 0.0 | 30.52 Comm | 0.057963 | 0.057963 | 0.057963 | 0.0 | 4.57 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.08662 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 468 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806206 -2163.1659 -2163.1659 -1728.3834 178.52067 -79.96915 -5283.7016 -2163.1659 0 1806300 -2163.3063 -2163.3063 -48.484253 -1.3568316 -284.97431 140.87838 -2163.3063 0 1806400 -2163.3099 -2163.3099 -3.6308588 -24.137993 -16.562009 29.807426 -2163.3099 0 1806500 -2163.31 -2163.31 -5.3077955 -1.366816 -8.0206873 -6.5358831 -2163.31 0 1806600 -2163.31 -2163.31 -0.60851431 -3.0258023 0.94580857 0.25445074 -2163.31 0 1806700 -2163.31 -2163.31 -1.1799422 -1.7207875 -2.7760146 0.95697535 -2163.31 0 1806800 -2163.31 -2163.31 0.060899722 0.070961641 0.066866663 0.044870862 -2163.31 0 1806900 -2163.31 -2163.31 1.1107945 0.98969563 1.4435065 0.89918151 -2163.31 0 1807000 -2163.31 -2163.31 -0.11383009 -0.33391669 -0.024844388 0.017270817 -2163.31 0 1807100 -2163.31 -2163.31 -0.045099223 -0.13091076 -0.039813699 0.03542679 -2163.31 0 1807138 -2163.31 -2163.31 -0.021355641 -0.03768344 -0.047003474 0.02061999 -2163.31 0 Loop time of 1.43339 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.16590284 -2163.30998629 -2163.30998629 Force two-norm initial, final = 20.2014 0.000253203 Force max component initial, final = 19.849 0.000176491 Final line search alpha, max atom move = 1 0.000176491 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94185 | 0.94185 | 0.94185 | 0.0 | 65.71 Neigh | 0.31941 | 0.31941 | 0.31941 | 0.0 | 22.28 Comm | 0.061598 | 0.061598 | 0.061598 | 0.0 | 4.30 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1095 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 388 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807138 -2164.647 -2164.647 -1836.9512 93.507119 -53.431935 -5550.9287 -2164.647 0 1807200 -2164.8037 -2164.8037 -129.5901 -5.5780512 -251.22532 -131.96694 -2164.8037 0 1807300 -2164.81 -2164.81 -45.351847 -122.71267 9.5769079 -22.91978 -2164.81 0 1807400 -2164.8103 -2164.8103 6.0693723 4.52316 3.2887952 10.396162 -2164.8103 0 1807500 -2164.8103 -2164.8103 -3.245917 -6.2324848 -1.8516152 -1.6536511 -2164.8103 0 1807600 -2164.8103 -2164.8103 -0.63143635 -0.26251001 -0.37805456 -1.2537445 -2164.8103 0 1807700 -2164.8103 -2164.8103 0.13755017 -0.015878002 0.42825427 0.00027425925 -2164.8103 0 1807800 -2164.8103 -2164.8103 0.17832515 0.29267241 0.24953897 -0.0072359456 -2164.8103 0 1807900 -2164.8103 -2164.8103 0.026717917 -0.0035098912 0.027129678 0.056533966 -2164.8103 0 1808000 -2164.8103 -2164.8103 0.0033801928 0.009784294 0.0047676047 -0.0044113203 -2164.8103 0 1808100 -2164.8103 -2164.8103 0.034639648 0.049399639 0.0337699 0.020749406 -2164.8103 0 1808200 -2164.8103 -2164.8103 0.013349364 0.027360271 -0.0010144363 0.013702258 -2164.8103 0 1808300 -2164.8103 -2164.8103 0.0016311949 0.0021823082 0.00020928909 0.0025019874 -2164.8103 0 1808400 -2164.8103 -2164.8103 0.00013750353 0.00055221163 -9.3908678e-05 -4.5792372e-05 -2164.8103 0 1808500 -2164.8103 -2164.8103 1.034151e-07 4.7739279e-07 6.5875239e-08 -2.3302274e-07 -2164.8103 0 1808532 -2164.8103 -2164.8103 1.8091875e-06 -8.7544269e-06 5.8228703e-06 8.359119e-06 -2164.8103 0 Loop time of 1.97109 on 1 procs for 1394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.64703041 -2164.81032748 -2164.81032748 Force two-norm initial, final = 21.2156 5.07033e-08 Force max component initial, final = 20.8417 3.28479e-08 Final line search alpha, max atom move = 1 3.28479e-08 Iterations, force evaluations = 1394 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 71.52 Neigh | 0.31628 | 0.31628 | 0.31628 | 0.0 | 16.05 Comm | 0.080514 | 0.080514 | 0.080514 | 0.0 | 4.08 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.06 Other | | 0.163 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 386 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808532 -2166.1886 -2166.1886 -1870.2286 -58.65959 11.248922 -5563.275 -2166.1886 0 1808600 -2166.3518 -2166.3518 -33.33962 -60.431608 -117.94224 78.354989 -2166.3518 0 1808700 -2166.3553 -2166.3553 31.614555 101.17173 -48.077446 41.749376 -2166.3553 0 1808800 -2166.3554 -2166.3554 -36.637674 -29.867345 -48.660364 -31.385311 -2166.3554 0 1808900 -2166.3554 -2166.3554 -0.64868213 -1.4969991 2.1475595 -2.5966068 -2166.3554 0 1809000 -2166.3554 -2166.3554 0.060873766 0.075718654 0.013217346 0.093685299 -2166.3554 0 1809100 -2166.3554 -2166.3554 -0.023204947 -0.011525709 -0.036505551 -0.021583583 -2166.3554 0 1809200 -2166.3554 -2166.3554 0.017585411 0.028631989 -0.0042504878 0.028374732 -2166.3554 0 1809300 -2166.3554 -2166.3554 0.00036324443 0.00030247802 0.0001247081 0.00066254717 -2166.3554 0 1809400 -2166.3554 -2166.3554 1.4484295e-05 1.2856161e-05 1.2722905e-05 1.7873819e-05 -2166.3554 0 1809500 -2166.3554 -2166.3554 6.4040987e-08 1.004469e-07 2.3908255e-08 6.7767803e-08 -2166.3554 0 1809592 -2166.3554 -2166.3554 -1.1555604e-08 3.7877876e-09 -2.3042527e-08 -1.5412072e-08 -2166.3554 0 Loop time of 1.57025 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.18861177 -2166.35542842 -2166.35542842 Force two-norm initial, final = 21.2597 1.46053e-10 Force max component initial, final = 20.8766 8.64264e-11 Final line search alpha, max atom move = 1 8.64264e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 68.35 Neigh | 0.30761 | 0.30761 | 0.30761 | 0.0 | 19.59 Comm | 0.065325 | 0.065325 | 0.065325 | 0.0 | 4.16 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.123 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 377 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809592 -2167.6672 -2167.6672 -1768.9254 -272.59613 123.14628 -5157.3262 -2167.6672 0 1809600 -2167.7633 -2167.7633 149.32865 139.14133 135.65255 173.19207 -2167.7633 0 1809700 -2167.8097 -2167.8097 132.79843 -10.583705 -31.658156 440.63715 -2167.8097 0 1809800 -2167.8119 -2167.8119 2.0012179 5.0957487 -0.15736458 1.0652694 -2167.8119 0 1809900 -2167.8119 -2167.8119 2.219935 20.331549 -6.963474 -6.7082701 -2167.8119 0 1810000 -2167.8119 -2167.8119 -0.12550833 -0.04231043 -0.22740037 -0.1068142 -2167.8119 0 1810100 -2167.8119 -2167.8119 -0.085174333 0.13341273 -0.070516511 -0.31841922 -2167.8119 0 1810200 -2167.8119 -2167.8119 0.0031946028 0.012964183 -0.11338657 0.11000619 -2167.8119 0 1810300 -2167.8119 -2167.8119 -0.30798875 -0.29364192 -0.3185961 -0.31172823 -2167.8119 0 1810400 -2167.8119 -2167.8119 -0.0035417007 0.0011791955 -0.064413806 0.052609509 -2167.8119 0 1810500 -2167.8119 -2167.8119 -0.0037428179 -0.0099368398 -0.0093462983 0.0080546843 -2167.8119 0 1810574 -2167.8119 -2167.8119 -0.00015308782 -0.00049226271 4.0051525e-05 -7.0522808e-06 -2167.8119 0 Loop time of 1.43631 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.66723644 -2167.81192505 -2167.81192505 Force two-norm initial, final = 19.7383 3.42715e-06 Force max component initial, final = 19.3428 1.84516e-06 Final line search alpha, max atom move = 1 1.84516e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99002 | 0.99002 | 0.99002 | 0.0 | 68.93 Neigh | 0.27201 | 0.27201 | 0.27201 | 0.0 | 18.94 Comm | 0.059577 | 0.059577 | 0.059577 | 0.0 | 4.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1136 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 334 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810574 -2168.8996 -2168.8996 -1468.6898 -526.91156 281.95107 -4161.109 -2168.8996 0 1810600 -2168.9833 -2168.9833 -47.380579 -70.038991 -56.946407 -15.156339 -2168.9833 0 1810700 -2168.9929 -2168.9929 5.2810102 4.8405192 30.497137 -19.494625 -2168.9929 0 1810800 -2168.9932 -2168.9932 -3.4078623 1.0820088 1.2640078 -12.569604 -2168.9932 0 1810900 -2168.9932 -2168.9932 1.1277681 5.3193794 1.6961245 -3.6321996 -2168.9932 0 1811000 -2168.9932 -2168.9932 -0.11039647 0.054487476 -0.2642353 -0.12144158 -2168.9932 0 1811100 -2168.9932 -2168.9932 0.24279036 -0.087362742 0.6712274 0.14450642 -2168.9932 0 1811200 -2168.9932 -2168.9932 0.26441653 0.19607935 0.066864403 0.53030585 -2168.9932 0 1811300 -2168.9932 -2168.9932 -0.43479555 -0.33680791 -0.34909885 -0.6184799 -2168.9932 0 1811400 -2168.9932 -2168.9932 0.0022112265 -0.30438738 0.21974359 0.091277469 -2168.9932 0 1811500 -2168.9932 -2168.9932 -0.00056730667 -0.00040679784 -0.00059918633 -0.00069593583 -2168.9932 0 1811600 -2168.9932 -2168.9932 -3.0561559e-05 -2.7854438e-05 -6.0671019e-05 -3.1592212e-06 -2168.9932 0 1811700 -2168.9932 -2168.9932 -4.5928792e-06 -4.5707039e-06 -4.8572764e-06 -4.3506574e-06 -2168.9932 0 1811800 -2168.9932 -2168.9932 1.3565013e-09 1.8604105e-08 -4.775101e-09 -9.7594998e-09 -2168.9932 0 1811900 -2168.9932 -2168.9932 -2.4984904e-10 8.3548391e-10 4.2630923e-09 -5.8481233e-09 -2168.9932 0 1811913 -2168.9932 -2168.9932 -8.103953e-11 -5.1017338e-10 -7.0766799e-09 7.3437347e-09 -2168.9932 0 Loop time of 1.90212 on 1 procs for 1339 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.8995562 -2168.9932037 -2168.9932037 Force two-norm initial, final = 16.0578 4.41676e-11 Force max component initial, final = 15.5989 2.75319e-11 Final line search alpha, max atom move = 1 2.75319e-11 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 71.02 Neigh | 0.3168 | 0.3168 | 0.3168 | 0.0 | 16.66 Comm | 0.077511 | 0.077511 | 0.077511 | 0.0 | 4.07 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.1555 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 388 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811913 -2169.6719 -2169.6719 -894.35354 -717.68837 548.95161 -2514.3239 -2169.6719 0 1812000 -2169.7052 -2169.7052 24.276477 17.966959 16.578754 38.283718 -2169.7052 0 1812100 -2169.7058 -2169.7058 4.9787775 2.9611123 -1.7786222 13.753842 -2169.7058 0 1812200 -2169.7058 -2169.7058 -1.1781853 1.026567 0.64983766 -5.2109606 -2169.7058 0 1812300 -2169.7058 -2169.7058 0.058357527 0.25265517 0.047218604 -0.12480119 -2169.7058 0 1812400 -2169.7058 -2169.7058 0.40848098 0.38901479 1.3702799 -0.53385178 -2169.7058 0 1812500 -2169.7058 -2169.7058 0.029041504 0.085081054 0.016608793 -0.014565336 -2169.7058 0 1812600 -2169.7058 -2169.7058 0.070123239 0.083570542 0.10039356 0.026405616 -2169.7058 0 1812700 -2169.7058 -2169.7058 -0.00075186236 0.0012041503 6.9441524e-05 -0.0035291789 -2169.7058 0 1812770 -2169.7058 -2169.7058 -0.0015764296 -0.0013690068 -0.0041737253 0.00081344336 -2169.7058 0 Loop time of 1.3212 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.67191203 -2169.70576942 -2169.70576942 Force two-norm initial, final = 10.1898 1.78469e-05 Force max component initial, final = 9.42196 1.56354e-05 Final line search alpha, max atom move = 1 1.56354e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8652 | 0.8652 | 0.8652 | 0.0 | 65.49 Neigh | 0.29732 | 0.29732 | 0.29732 | 0.0 | 22.50 Comm | 0.056815 | 0.056815 | 0.056815 | 0.0 | 4.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.101 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 362 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812770 -2169.8457 -2169.8457 -209.55151 -932.4494 792.43429 -488.6394 -2169.8457 0 1812800 -2169.8472 -2169.8472 13.794023 -14.856502 36.821653 19.416918 -2169.8472 0 1812900 -2169.8474 -2169.8474 -2.6937362 -1.4003424 -2.4693778 -4.2114883 -2169.8474 0 1813000 -2169.8474 -2169.8474 0.0004392449 0.1753012 0.26222511 -0.43620857 -2169.8474 0 1813096 -2169.8474 -2169.8474 -0.10335525 -0.17579198 -0.061684089 -0.072589666 -2169.8474 0 Loop time of 0.591755 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.84572849 -2169.84736669 -2169.84736669 Force two-norm initial, final = 4.95021 0.000957018 Force max component initial, final = 3.49342 0.000658663 Final line search alpha, max atom move = 1 0.000658663 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32848 | 0.32848 | 0.32848 | 0.0 | 55.51 Neigh | 0.19635 | 0.19635 | 0.19635 | 0.0 | 33.18 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 4.70 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.05 Other | | 0.03878 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 240 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813096 -2169.4521 -2169.4521 477.48691 -1019.8106 972.07636 1480.195 -2169.4521 0 1813100 -2169.4538 -2169.4538 -905.24579 -1414.6807 -974.49532 -326.56134 -2169.4538 0 1813200 -2169.4634 -2169.4634 28.134069 -10.685983 63.125931 31.96226 -2169.4634 0 1813300 -2169.4636 -2169.4636 6.5619356 23.094009 21.919529 -25.327731 -2169.4636 0 1813400 -2169.4637 -2169.4637 -1.1974279 4.376363 -4.8813069 -3.0873398 -2169.4637 0 1813500 -2169.4637 -2169.4637 0.97525098 1.4061121 1.0752071 0.44443379 -2169.4637 0 1813600 -2169.4637 -2169.4637 0.1516608 0.27461707 0.087752483 0.092612847 -2169.4637 0 1813700 -2169.4637 -2169.4637 -0.054397631 0.021244691 -0.067469793 -0.11696779 -2169.4637 0 1813800 -2169.4637 -2169.4637 0.004648186 0.85190944 -1.0492964 0.2113315 -2169.4637 0 1813900 -2169.4637 -2169.4637 -0.0046001405 -0.025502448 0.042530611 -0.030828585 -2169.4637 0 1814000 -2169.4637 -2169.4637 -0.0057709804 -0.0054366416 -0.012088673 0.00021237354 -2169.4637 0 1814100 -2169.4637 -2169.4637 -0.002955557 -0.0029905416 -0.0023912385 -0.0034848909 -2169.4637 0 1814200 -2169.4637 -2169.4637 -2.7205984e-05 0.00080809365 -0.00048012225 -0.00040958936 -2169.4637 0 1814300 -2169.4637 -2169.4637 5.3755359e-06 3.8880371e-06 5.5634381e-06 6.6751324e-06 -2169.4637 0 1814362 -2169.4637 -2169.4637 1.2119531e-08 1.3684624e-06 -1.5578414e-06 2.2573757e-07 -2169.4637 0 Loop time of 1.77368 on 1 procs for 1266 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.45213019 -2169.46365492 -2169.46365492 Force two-norm initial, final = 7.73908 7.91804e-09 Force max component initial, final = 5.54528 5.83592e-09 Final line search alpha, max atom move = 1 5.83592e-09 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 72.02 Neigh | 0.27386 | 0.27386 | 0.27386 | 0.0 | 15.44 Comm | 0.073135 | 0.073135 | 0.073135 | 0.0 | 4.12 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.148 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 334 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814362 -2168.6757 -2168.6757 1026.935 -960.78131 1066.1591 2975.4271 -2168.6757 0 1814400 -2168.7143 -2168.7143 -188.21104 69.404491 -525.65641 -108.38119 -2168.7143 0 1814500 -2168.7172 -2168.7172 2.8047629 -19.475042 -3.2341183 31.123449 -2168.7172 0 1814600 -2168.7174 -2168.7174 1.284842 1.4553904 1.2225451 1.1765906 -2168.7174 0 1814700 -2168.7174 -2168.7174 -1.3972728 -4.2051062 -5.8674981 5.8807859 -2168.7174 0 1814800 -2168.7174 -2168.7174 0.60938282 0.5310435 1.0283203 0.26878462 -2168.7174 0 1814900 -2168.7174 -2168.7174 -1.7412125 -2.938465 -0.70031021 -1.5848621 -2168.7174 0 1815000 -2168.7174 -2168.7174 0.027464218 0.0098267208 0.026055102 0.046510831 -2168.7174 0 1815100 -2168.7174 -2168.7174 0.0063595602 0.00066864349 0.01064247 0.0077675672 -2168.7174 0 1815140 -2168.7174 -2168.7174 0.0043588326 0.00066693987 0.0066701799 0.0057393781 -2168.7174 0 Loop time of 1.25656 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.67566337 -2168.71739874 -2168.71739874 Force two-norm initial, final = 12.5782 3.83122e-05 Force max component initial, final = 11.1481 2.49937e-05 Final line search alpha, max atom move = 1 2.49937e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78609 | 0.78609 | 0.78609 | 0.0 | 62.56 Neigh | 0.32237 | 0.32237 | 0.32237 | 0.0 | 25.66 Comm | 0.055097 | 0.055097 | 0.055097 | 0.0 | 4.38 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.09216 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 390 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815140 -2169.4835 -2169.4835 -1024.8135 -194.12005 -7.229556 -2873.091 -2169.4835 0 1815200 -2169.5255 -2169.5255 6.5715847 -47.068073 -148.91082 215.69364 -2169.5255 0 1815300 -2169.5274 -2169.5274 8.0487596 -50.561571 13.218642 61.489208 -2169.5274 0 1815400 -2169.5274 -2169.5274 -4.8590188 -14.028373 -7.3888773 6.8401934 -2169.5274 0 1815500 -2169.5274 -2169.5274 -8.1115933 -14.144522 -5.5451364 -4.6451219 -2169.5274 0 1815600 -2169.5274 -2169.5274 0.35673724 0.47095914 0.63677452 -0.037521929 -2169.5274 0 1815700 -2169.5274 -2169.5274 -0.18981826 -0.39210508 0.62938856 -0.80673825 -2169.5274 0 1815800 -2169.5274 -2169.5274 -0.24139707 -0.56360171 -0.094132123 -0.066457381 -2169.5274 0 1815900 -2169.5274 -2169.5274 0.35485514 0.73930418 -0.56894471 0.89420595 -2169.5274 0 1816000 -2169.5274 -2169.5274 0.0023264106 0.0047252302 0.0068459818 -0.0045919802 -2169.5274 0 1816096 -2169.5274 -2169.5274 0.0054303711 0.012946542 0.0094962498 -0.0061516791 -2169.5274 0 Loop time of 1.4663 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.48347081 -2169.52738828 -2169.52738828 Force two-norm initial, final = 11.0039 6.47688e-05 Force max component initial, final = 10.7671 4.85054e-05 Final line search alpha, max atom move = 1 4.85054e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96868 | 0.96868 | 0.96868 | 0.0 | 66.06 Neigh | 0.32139 | 0.32139 | 0.32139 | 0.0 | 21.92 Comm | 0.062584 | 0.062584 | 0.062584 | 0.0 | 4.27 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.1127 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48306 ave 48306 max 48306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48306 Ave neighs/atom = 416.431 Neighbor list builds = 388 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816096 -2168.6364 -2168.6364 1194.8814 -994.631 1179.0224 3400.2529 -2168.6364 0 1816100 -2168.6424 -2168.6424 -1489.1875 -2426.957 -2344.0805 303.47487 -2168.6424 0 1816200 -2168.688 -2168.688 -18.835297 -27.663305 20.613788 -49.456375 -2168.688 0 1816300 -2168.6888 -2168.6888 -0.30757332 -16.178163 14.9835 0.27194315 -2168.6888 0 1816400 -2168.6888 -2168.6888 -1.5556767 -1.6782187 3.5811416 -6.569953 -2168.6888 0 1816500 -2168.6888 -2168.6888 -0.088707629 0.21214648 -0.26373384 -0.21453553 -2168.6888 0 1816600 -2168.6888 -2168.6888 0.37090009 0.15513961 0.44768175 0.5098789 -2168.6888 0 1816700 -2168.6888 -2168.6888 0.44465591 0.41294325 0.74448772 0.17653675 -2168.6888 0 1816800 -2168.6888 -2168.6888 1.1231398 0.27824683 1.3641341 1.7270385 -2168.6888 0 1816900 -2168.6888 -2168.6888 0.047471456 -0.10369024 0.074901642 0.17120296 -2168.6888 0 1817000 -2168.6888 -2168.6888 0.0082513245 -0.015550771 0.026094591 0.014210153 -2168.6888 0 1817065 -2168.6888 -2168.6888 -0.0041834479 -0.0084947795 0.0044967269 -0.0085522912 -2168.6888 0 Loop time of 1.46028 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.63644982 -2168.68884052 -2168.68884052 Force two-norm initial, final = 14.2138 4.92218e-05 Force max component initial, final = 12.7395 3.20401e-05 Final line search alpha, max atom move = 1 3.20401e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9779 | 0.9779 | 0.9779 | 0.0 | 66.97 Neigh | 0.30553 | 0.30553 | 0.30553 | 0.0 | 20.92 Comm | 0.062086 | 0.062086 | 0.062086 | 0.0 | 4.25 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.1137 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 370 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817065 -2167.7251 -2167.7251 1277.5993 -877.1547 1064.9352 3645.0175 -2167.7251 0 1817100 -2167.7804 -2167.7804 -46.748056 248.97208 -10.786778 -378.42947 -2167.7804 0 1817200 -2167.7851 -2167.7851 16.509442 34.221656 -52.588835 67.895505 -2167.7851 0 1817300 -2167.7853 -2167.7853 -0.7587441 -1.098629 -7.5917379 6.4141346 -2167.7853 0 1817400 -2167.7853 -2167.7853 -26.195613 4.8728262 -50.982852 -32.476814 -2167.7853 0 1817500 -2167.7853 -2167.7853 0.03735185 0.3520696 -0.1834054 -0.056608653 -2167.7853 0 1817600 -2167.7853 -2167.7853 -0.50052662 -0.77341296 -0.31653699 -0.4116299 -2167.7853 0 1817700 -2167.7853 -2167.7853 1.3794517 1.9122996 1.1608262 1.0652291 -2167.7853 0 1817800 -2167.7853 -2167.7853 -0.32033696 0.3038561 0.20569974 -1.4705667 -2167.7853 0 1817900 -2167.7853 -2167.7853 0.15122034 0.54377487 0.25012977 -0.34024362 -2167.7853 0 1818000 -2167.7853 -2167.7853 0.02331699 -0.054104817 0.098888712 0.025167075 -2167.7853 0 1818006 -2167.7853 -2167.7853 0.14426928 0.34569665 0.063668025 0.02344317 -2167.7853 0 Loop time of 1.41961 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.72505271 -2167.78532911 -2167.78532911 Force two-norm initial, final = 14.8581 0.00134156 Force max component initial, final = 13.6601 0.0012961 Final line search alpha, max atom move = 1 0.0012961 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95228 | 0.95228 | 0.95228 | 0.0 | 67.08 Neigh | 0.2952 | 0.2952 | 0.2952 | 0.0 | 20.79 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 4.25 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.06 Other | | 0.1107 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 358 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818006 -2166.8777 -2166.8777 1240.8795 -725.15933 925.01094 3522.7868 -2166.8777 0 1818100 -2166.9312 -2166.9312 -32.589412 -58.009885 19.474009 -59.23236 -2166.9312 0 1818200 -2166.9322 -2166.9322 -2.9199026 -5.8036076 -3.9985534 1.0424533 -2166.9322 0 1818300 -2166.9323 -2166.9323 -6.0207497 -1.8060956 -7.3976834 -8.85847 -2166.9323 0 1818400 -2166.9323 -2166.9323 -2.1214377 -4.1616663 -0.2757177 -1.9269291 -2166.9323 0 1818500 -2166.9323 -2166.9323 -1.1705737 -2.3520829 -1.4947635 0.33512519 -2166.9323 0 1818600 -2166.9323 -2166.9323 0.28564105 0.31001251 0.067524447 0.47938619 -2166.9323 0 1818700 -2166.9323 -2166.9323 0.45228364 0.51104647 0.58071975 0.26508471 -2166.9323 0 1818800 -2166.9323 -2166.9323 0.03413787 -0.29774071 0.54307827 -0.14292395 -2166.9323 0 1818900 -2166.9323 -2166.9323 0.054321958 0.018783553 0.06472684 0.079455479 -2166.9323 0 1819000 -2166.9323 -2166.9323 -0.0061791601 -0.0055500931 -0.0073025734 -0.0056848138 -2166.9323 0 1819100 -2166.9323 -2166.9323 -0.0008176241 -0.018253614 0.0025595366 0.013241206 -2166.9323 0 1819200 -2166.9323 -2166.9323 -1.4674317e-07 -1.660696e-07 -1.3072596e-07 -1.4343394e-07 -2166.9323 0 1819242 -2166.9323 -2166.9323 -4.7614861e-08 -5.3402729e-08 -5.5506709e-08 -3.3935146e-08 -2166.9323 0 Loop time of 1.75188 on 1 procs for 1236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.8776931 -2166.93226635 -2166.93226635 Force two-norm initial, final = 14.1588 5.57763e-10 Force max component initial, final = 13.2059 2.08125e-10 Final line search alpha, max atom move = 1 2.08125e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 71.15 Neigh | 0.28995 | 0.28995 | 0.28995 | 0.0 | 16.55 Comm | 0.071032 | 0.071032 | 0.071032 | 0.0 | 4.05 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.06 Other | | 0.1431 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 352 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819242 -2166.1564 -2166.1564 1051.1802 -596.47151 742.44383 3007.5684 -2166.1564 0 1819300 -2166.1957 -2166.1957 -17.653141 -27.290611 -8.6230153 -17.045798 -2166.1957 0 1819400 -2166.1968 -2166.1968 -3.9255583 -7.215341 -1.5448849 -3.0164489 -2166.1968 0 1819500 -2166.1968 -2166.1968 -10.605277 -13.027688 -6.7142092 -12.073934 -2166.1968 0 1819600 -2166.1968 -2166.1968 -0.21158171 0.031950246 -1.5363732 0.86967783 -2166.1968 0 1819700 -2166.1968 -2166.1968 0.052526529 -0.11382994 0.11603176 0.15537777 -2166.1968 0 1819800 -2166.1968 -2166.1968 -0.015764045 0.066467114 0.050280977 -0.16404023 -2166.1968 0 1819900 -2166.1968 -2166.1968 -0.001634139 -0.00187278 0.00038092024 -0.0034105572 -2166.1968 0 1820000 -2166.1968 -2166.1968 0.0056854853 0.0026665636 0.0096720603 0.004717832 -2166.1968 0 1820100 -2166.1968 -2166.1968 2.1683053e-05 -4.9224752e-05 -2.4436929e-05 0.00013871084 -2166.1968 0 1820200 -2166.1968 -2166.1968 7.7626062e-08 -2.0655053e-06 2.610973e-06 -3.1258956e-07 -2166.1968 0 1820300 -2166.1968 -2166.1968 1.2896909e-07 1.4825336e-07 6.5436938e-07 -4.1571545e-07 -2166.1968 0 1820351 -2166.1968 -2166.1968 3.4480642e-09 2.5473896e-09 5.0701224e-10 7.2897907e-09 -2166.1968 0 Loop time of 1.61327 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.15637474 -2166.19682155 -2166.19682155 Force two-norm initial, final = 12.0349 7.27049e-11 Force max component initial, final = 11.2777 2.73342e-11 Final line search alpha, max atom move = 1 2.73342e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 69.49 Neigh | 0.29592 | 0.29592 | 0.29592 | 0.0 | 18.34 Comm | 0.066622 | 0.066622 | 0.066622 | 0.0 | 4.13 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.06 Other | | 0.1285 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 359 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820351 -2165.5918 -2165.5918 850.83718 -416.63231 571.34449 2397.7994 -2165.5918 0 1820400 -2165.6157 -2165.6157 -95.748824 -82.776505 -311.96737 107.4974 -2165.6157 0 1820500 -2165.6172 -2165.6172 -3.5571547 -1.2739413 -4.5195622 -4.8779607 -2165.6172 0 1820600 -2165.6173 -2165.6173 -0.79656634 -1.1059688 -0.97962141 -0.30410881 -2165.6173 0 1820700 -2165.6173 -2165.6173 1.5308212 -2.6116186 -1.4690666 8.6731486 -2165.6173 0 1820800 -2165.6173 -2165.6173 0.20857422 0.41717633 0.27221613 -0.063669787 -2165.6173 0 1820801 -2165.6173 -2165.6173 -0.074084769 -0.0075304428 -0.075150945 -0.13957292 -2165.6173 0 Loop time of 0.8478 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.59177704 -2165.61726328 -2165.61726328 Force two-norm initial, final = 9.5359 0.000711393 Force max component initial, final = 8.99347 0.000523489 Final line search alpha, max atom move = 1 0.000523489 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45525 | 0.45525 | 0.45525 | 0.0 | 53.70 Neigh | 0.29837 | 0.29837 | 0.29837 | 0.0 | 35.19 Comm | 0.039905 | 0.039905 | 0.039905 | 0.0 | 4.71 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.05377 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 358 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820801 -2165.2 -2165.2 580.20685 -305.0399 387.48201 1658.1784 -2165.2 0 1820900 -2165.2123 -2165.2123 -0.71648887 -2.8770009 -5.4299696 6.1575038 -2165.2123 0 1821000 -2165.2124 -2165.2124 2.2913795 4.0904322 0.59559835 2.188108 -2165.2124 0 1821100 -2165.2124 -2165.2124 0.23997119 0.52906301 0.56755595 -0.37670537 -2165.2124 0 1821200 -2165.2124 -2165.2124 -0.16357941 -0.24767808 0.031827153 -0.27488729 -2165.2124 0 1821300 -2165.2124 -2165.2124 -0.20120213 -0.14417245 -0.39155698 -0.067876975 -2165.2124 0 1821400 -2165.2124 -2165.2124 0.012702662 0.023944522 -0.13066684 0.1448303 -2165.2124 0 1821500 -2165.2124 -2165.2124 0.037455803 0.15163497 -0.10357965 0.064312086 -2165.2124 0 1821600 -2165.2124 -2165.2124 0.0033100116 0.020465186 0.034078489 -0.04461364 -2165.2124 0 1821695 -2165.2124 -2165.2124 0.0020753621 -0.0010634794 0.0034550367 0.0038345289 -2165.2124 0 Loop time of 1.27992 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.20000678 -2165.2124454 -2165.2124454 Force two-norm initial, final = 6.60052 3.48623e-05 Force max component initial, final = 6.22065 1.4385e-05 Final line search alpha, max atom move = 1 1.4385e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90685 | 0.90685 | 0.90685 | 0.0 | 70.85 Neigh | 0.2145 | 0.2145 | 0.2145 | 0.0 | 16.76 Comm | 0.052578 | 0.052578 | 0.052578 | 0.0 | 4.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.105 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 258 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821695 -2164.9874 -2164.9874 308.89881 -173.20444 198.49454 901.40633 -2164.9874 0 1821700 -2164.9892 -2164.9892 -1289.0622 -1730.2569 -1478.421 -658.50858 -2164.9892 0 1821800 -2164.9911 -2164.9911 30.323921 39.448762 10.781281 40.741719 -2164.9911 0 1821900 -2164.9912 -2164.9912 -0.20075467 -3.85427 0.48169532 2.7703107 -2164.9912 0 1822000 -2164.9912 -2164.9912 0.20099051 0.51786099 -0.14657913 0.23168968 -2164.9912 0 1822100 -2164.9912 -2164.9912 -0.41538294 -0.29309286 -0.34033048 -0.6127255 -2164.9912 0 1822200 -2164.9912 -2164.9912 -0.18333265 -0.16200818 -0.047098576 -0.3408912 -2164.9912 0 1822300 -2164.9912 -2164.9912 -0.18482919 -0.055472569 -0.30754631 -0.19146869 -2164.9912 0 1822400 -2164.9912 -2164.9912 -0.29481062 -0.38566265 -0.14239669 -0.35637251 -2164.9912 0 1822500 -2164.9912 -2164.9912 0.083320225 0.1206828 -0.11047561 0.23975349 -2164.9912 0 1822600 -2164.9912 -2164.9912 0.13868225 0.33826294 0.10044466 -0.022660837 -2164.9912 0 1822700 -2164.9912 -2164.9912 0.0010679483 0.00013164491 -0.0030422719 0.0061144719 -2164.9912 0 1822800 -2164.9912 -2164.9912 0.0035577756 0.00079752899 0.0061063185 0.0037694793 -2164.9912 0 1822891 -2164.9912 -2164.9912 -3.4578855e-06 1.9549777e-05 -3.5323381e-06 -2.6391095e-05 -2164.9912 0 Loop time of 1.62407 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.98741997 -2164.99115994 -2164.99115994 Force two-norm initial, final = 3.58383 1.26225e-07 Force max component initial, final = 3.38211 9.90197e-08 Final line search alpha, max atom move = 1 9.90197e-08 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 76.38 Neigh | 0.18046 | 0.18046 | 0.18046 | 0.0 | 11.11 Comm | 0.0625 | 0.0625 | 0.0625 | 0.0 | 3.85 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.07 Other | | 0.1393 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 216 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822891 -2164.9555 -2164.9555 51.715121 -26.863307 33.452913 148.55576 -2164.9555 0 1822900 -2164.9556 -2164.9556 4.5149546 15.540308 4.1783654 -6.1738098 -2164.9556 0 1823000 -2164.9556 -2164.9556 0.28197389 0.3264469 0.23784579 0.28162898 -2164.9556 0 1823100 -2164.9556 -2164.9556 -0.30047402 -0.49959417 -0.241577 -0.16025089 -2164.9556 0 1823164 -2164.9556 -2164.9556 -0.098978411 -0.052649226 -0.12396753 -0.12031848 -2164.9556 0 Loop time of 0.413463 on 1 procs for 273 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.9555098 -2164.9556151 -2164.9556151 Force two-norm initial, final = 0.590431 0.000703468 Force max component initial, final = 0.557431 0.000465174 Final line search alpha, max atom move = 1 0.000465174 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27661 | 0.27661 | 0.27661 | 0.0 | 66.90 Neigh | 0.087123 | 0.087123 | 0.087123 | 0.0 | 21.07 Comm | 0.017384 | 0.017384 | 0.017384 | 0.0 | 4.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.05 Other | | 0.03207 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823164 -2165.1046 -2165.1046 -214.11741 101.84258 -134.99759 -609.19721 -2165.1046 0 1823200 -2165.1061 -2165.1061 29.054217 130.07885 -43.456549 0.54035028 -2165.1061 0 1823300 -2165.1062 -2165.1062 1.823096 -2.745823 -1.4465479 9.661659 -2165.1062 0 1823400 -2165.1062 -2165.1062 0.43589739 -0.021727379 0.49356942 0.83585014 -2165.1062 0 1823500 -2165.1062 -2165.1062 -0.86523169 -0.61701584 -0.72343771 -1.2552415 -2165.1062 0 1823600 -2165.1062 -2165.1062 0.10806089 0.10274193 0.16910011 0.052340612 -2165.1062 0 1823700 -2165.1062 -2165.1062 0.073574394 0.11678556 0.094174906 0.0097627124 -2165.1062 0 1823800 -2165.1062 -2165.1062 0.046371396 0.035426475 0.052263003 0.05142471 -2165.1062 0 1823900 -2165.1062 -2165.1062 0.019558591 0.01899454 -0.010820012 0.050501245 -2165.1062 0 1824000 -2165.1062 -2165.1062 -0.0020679014 -0.0096783286 0.012609665 -0.0091350404 -2165.1062 0 1824100 -2165.1062 -2165.1062 -0.0029891481 0.0071092226 -0.0096812544 -0.0063954124 -2165.1062 0 1824200 -2165.1062 -2165.1062 -0.0036732956 -0.0051525063 -0.003899775 -0.0019676055 -2165.1062 0 1824300 -2165.1062 -2165.1062 -0.0005849093 0.00020768111 -0.0010668923 -0.0008955167 -2165.1062 0 1824395 -2165.1062 -2165.1062 -4.0940446e-07 -3.7994336e-05 -4.7512512e-05 8.4278635e-05 -2165.1062 0 Loop time of 1.68088 on 1 procs for 1231 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 = -2165.10455504 -2165.10622681 -2165.10622681 Force two-norm initial, final = 2.4101 3.91548e-07 Force max component initial, final = 2.28594 3.16248e-07 Final line search alpha, max atom move = 1 3.16248e-07 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 74.45 Neigh | 0.21767 | 0.21767 | 0.21767 | 0.0 | 12.95 Comm | 0.066575 | 0.066575 | 0.066575 | 0.0 | 3.96 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.07 Other | | 0.1438 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 258 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824395 -2165.4344 -2165.4344 -423.45975 261.3755 -259.75905 -1271.9957 -2165.4344 0 1824400 -2165.4394 -2165.4394 233.52441 847.77742 398.07506 -545.27924 -2165.4394 0 1824500 -2165.4423 -2165.4423 -2.7545418 -2.5757005 -3.586802 -2.1011227 -2165.4423 0 1824600 -2165.4423 -2165.4423 -0.23272621 -2.4903012 -1.5515811 3.3437036 -2165.4423 0 1824700 -2165.4423 -2165.4423 1.0567156 3.0120466 3.9758843 -3.817784 -2165.4423 0 1824800 -2165.4423 -2165.4423 -0.14105485 -0.71835418 0.7009363 -0.40574668 -2165.4423 0 1824900 -2165.4423 -2165.4423 0.0044450953 0.045621051 -0.22073903 0.18845327 -2165.4423 0 1824975 -2165.4423 -2165.4423 0.083055693 0.01123651 0.23508025 0.0028503168 -2165.4423 0 Loop time of 0.934112 on 1 procs for 580 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 = -2165.43437851 -2165.44234532 -2165.44234532 Force two-norm initial, final = 5.05574 0.000974638 Force max component initial, final = 4.77276 0.000881972 Final line search alpha, max atom move = 1 0.000881972 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58835 | 0.58835 | 0.58835 | 0.0 | 62.98 Neigh | 0.23585 | 0.23585 | 0.23585 | 0.0 | 25.25 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 4.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.06 Other | | 0.06851 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 282 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824975 -2165.9395 -2165.9395 -686.39472 358.30927 -454.3144 -1963.179 -2165.9395 0 1825000 -2165.9555 -2165.9555 -29.458673 -44.404432 -111.268 67.296411 -2165.9555 0 1825100 -2165.9583 -2165.9583 4.585029 14.41858 -3.7314847 3.0679917 -2165.9583 0 1825200 -2165.9584 -2165.9584 0.45337995 1.9958853 -0.90196977 0.26622436 -2165.9584 0 1825300 -2165.9584 -2165.9584 -3.479859 -3.4436882 -3.5173748 -3.4785141 -2165.9584 0 1825400 -2165.9584 -2165.9584 -0.93418894 -1.0882413 -2.0649067 0.35058126 -2165.9584 0 1825500 -2165.9584 -2165.9584 0.16918246 0.27894222 0.0084112024 0.22019396 -2165.9584 0 1825600 -2165.9584 -2165.9584 -0.028062781 -0.056822569 0.063039755 -0.09040553 -2165.9584 0 1825700 -2165.9584 -2165.9584 -0.01982843 -0.098384725 0.45696964 -0.4180702 -2165.9584 0 1825800 -2165.9584 -2165.9584 0.014167137 0.025172449 0.0096718481 0.0076571141 -2165.9584 0 1825900 -2165.9584 -2165.9584 -0.0042949258 -0.024493582 0.013948516 -0.0023397118 -2165.9584 0 1825998 -2165.9584 -2165.9584 -0.0010634408 -0.0010601506 5.6984236e-07 -0.0021307416 -2165.9584 0 Loop time of 1.48632 on 1 procs for 1023 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.93954369 -2165.95835637 -2165.95835637 Force two-norm initial, final = 7.80797 8.9986e-06 Force max component initial, final = 7.36535 7.99415e-06 Final line search alpha, max atom move = 1 7.99415e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 69.75 Neigh | 0.26885 | 0.26885 | 0.26885 | 0.0 | 18.09 Comm | 0.060716 | 0.060716 | 0.060716 | 0.0 | 4.09 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.07 Other | | 0.1188 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 322 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825998 -2166.6061 -2166.6061 -884.51334 483.98718 -602.56726 -2534.9599 -2166.6061 0 1826000 -2166.6078 -2166.6078 -238.28195 -318.70042 -314.65975 -81.485681 -2166.6078 0 1826100 -2166.638 -2166.638 -3.5467585 33.80441 22.311148 -66.755834 -2166.638 0 1826200 -2166.6383 -2166.6383 2.865822 1.9652262 4.8410551 1.7911847 -2166.6383 0 1826300 -2166.6383 -2166.6383 0.77129563 0.83107525 0.89343703 0.58937462 -2166.6383 0 1826400 -2166.6383 -2166.6383 1.2495245 0.88033789 2.5993015 0.26893406 -2166.6383 0 1826500 -2166.6383 -2166.6383 -0.17405879 -0.11803816 -0.12630696 -0.27783125 -2166.6383 0 1826600 -2166.6383 -2166.6383 -0.014775887 0.61439399 0.03959939 -0.69832104 -2166.6383 0 1826700 -2166.6383 -2166.6383 -0.31909055 -0.11733336 -0.53815956 -0.30177873 -2166.6383 0 1826734 -2166.6383 -2166.6383 -0.008381331 -0.020991004 0.015135678 -0.019288667 -2166.6383 0 Loop time of 1.15304 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.60612174 -2166.63832526 -2166.63832526 Force two-norm initial, final = 10.1106 0.000250932 Force max component initial, final = 9.50881 7.87154e-05 Final line search alpha, max atom move = 1 7.87154e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74394 | 0.74394 | 0.74394 | 0.0 | 64.52 Neigh | 0.27327 | 0.27327 | 0.27327 | 0.0 | 23.70 Comm | 0.049336 | 0.049336 | 0.049336 | 0.0 | 4.28 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.06 Other | | 0.08568 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 327 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826734 -2167.4084 -2167.4084 -1062.4463 583.23754 -763.90094 -3006.6755 -2167.4084 0 1826800 -2167.4527 -2167.4527 17.639322 15.228708 50.453559 -12.7643 -2167.4527 0 1826900 -2167.4542 -2167.4542 -0.81563409 -5.4281144 -2.9722904 5.9535026 -2167.4542 0 1827000 -2167.4543 -2167.4543 -0.73430395 0.74372353 -1.7104838 -1.2361516 -2167.4543 0 1827100 -2167.4543 -2167.4543 1.488048 -0.15412938 0.79426448 3.8240089 -2167.4543 0 1827200 -2167.4543 -2167.4543 -0.1800108 -0.032907539 -0.16145107 -0.3456738 -2167.4543 0 1827300 -2167.4543 -2167.4543 -0.22033361 -0.1485496 -0.23254132 -0.27990993 -2167.4543 0 1827400 -2167.4543 -2167.4543 -0.066211937 -0.051736699 -0.057041193 -0.089857919 -2167.4543 0 1827500 -2167.4543 -2167.4543 0.038875784 0.0179329 0.052847915 0.045846536 -2167.4543 0 1827600 -2167.4543 -2167.4543 -0.080186081 -0.16379066 0.042199036 -0.11896662 -2167.4543 0 1827698 -2167.4543 -2167.4543 -0.023584509 -0.006265326 0.02938177 -0.093869972 -2167.4543 0 Loop time of 1.4332 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.40843868 -2167.45433629 -2167.45433629 Force two-norm initial, final = 12.0385 0.000376344 Force max component initial, final = 11.2756 0.000352044 Final line search alpha, max atom move = 1 0.000352044 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97935 | 0.97935 | 0.97935 | 0.0 | 68.33 Neigh | 0.27972 | 0.27972 | 0.27972 | 0.0 | 19.52 Comm | 0.059931 | 0.059931 | 0.059931 | 0.0 | 4.18 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.1131 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 333 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827698 -2168.2981 -2168.2981 -1150.4355 723.76077 -895.08961 -3279.9775 -2168.2981 0 1827700 -2168.301 -2168.301 -306.99411 -409.80044 -407.83823 -103.34366 -2168.301 0 1827800 -2168.3523 -2168.3523 53.30291 -5.9241901 148.39503 17.437891 -2168.3523 0 1827900 -2168.3531 -2168.3531 0.38484746 -23.109393 7.870905 16.39303 -2168.3531 0 1828000 -2168.3531 -2168.3531 2.0226977 1.5514053 4.3008326 0.21585527 -2168.3531 0 1828100 -2168.3531 -2168.3531 0.27026583 1.2839542 -0.35609931 -0.1170574 -2168.3531 0 1828200 -2168.3532 -2168.3532 0.10043613 0.33071354 -0.12779348 0.098388333 -2168.3532 0 1828300 -2168.3532 -2168.3532 0.026441319 0.025784257 0.082393795 -0.028854094 -2168.3532 0 1828341 -2168.3532 -2168.3532 -0.011047763 -0.010957654 -0.035327865 0.013142231 -2168.3532 0 Loop time of 1.13315 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.29810051 -2168.35315036 -2168.35315036 Force two-norm initial, final = 13.2497 0.000164568 Force max component initial, final = 12.2971 0.000132421 Final line search alpha, max atom move = 1 0.000132421 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65157 | 0.65157 | 0.65157 | 0.0 | 57.50 Neigh | 0.35587 | 0.35587 | 0.35587 | 0.0 | 31.41 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 4.29 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.07632 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 376 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828341 -2169.1855 -2169.1855 -1103.6164 857.20127 -1011.1364 -3156.914 -2169.1855 0 1828400 -2169.2367 -2169.2367 -74.361115 -14.464698 -89.865525 -118.75312 -2169.2367 0 1828500 -2169.2385 -2169.2385 8.1732435 6.4113052 8.8348833 9.2735419 -2169.2385 0 1828600 -2169.2386 -2169.2386 1.5450714 7.0195696 -1.7640292 -0.62032632 -2169.2386 0 1828700 -2169.2386 -2169.2386 -0.59275668 -1.1384307 -1.0441268 0.40428748 -2169.2386 0 1828800 -2169.2386 -2169.2386 -2.970002 -5.1785961 -5.0666387 1.3352288 -2169.2386 0 1828900 -2169.2386 -2169.2386 0.030291041 0.039888367 0.019256456 0.031728301 -2169.2386 0 1829000 -2169.2386 -2169.2386 -0.0068262372 -0.012337023 -0.041838159 0.03369647 -2169.2386 0 1829100 -2169.2386 -2169.2386 -0.00036696489 -0.007367713 -0.01526953 0.021536348 -2169.2386 0 1829200 -2169.2386 -2169.2386 -0.027985056 -0.071867508 0.023668344 -0.035756005 -2169.2386 0 1829300 -2169.2386 -2169.2386 -0.0029788878 0.0043610417 -0.011061487 -0.0022362185 -2169.2386 0 1829400 -2169.2386 -2169.2386 0.00068339582 0.0019987152 0.001533022 -0.0014815497 -2169.2386 0 1829455 -2169.2386 -2169.2386 -0.00053153689 -0.0020846606 -0.00080398272 0.0012940327 -2169.2386 0 Loop time of 1.69924 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.18548911 -2169.23860408 -2169.23860408 Force two-norm initial, final = 13.0466 9.76589e-06 Force max component initial, final = 11.8323 7.80986e-06 Final line search alpha, max atom move = 1 7.80986e-06 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 66.52 Neigh | 0.36447 | 0.36447 | 0.36447 | 0.0 | 21.45 Comm | 0.072121 | 0.072121 | 0.072121 | 0.0 | 4.24 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.1311 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 434 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829455 -2169.9288 -2169.9288 -883.15521 975.55637 -1073.7448 -2551.2772 -2169.9288 0 1829500 -2169.9625 -2169.9625 -25.888023 255.11181 -850.21229 517.43642 -2169.9625 0 1829600 -2169.9648 -2169.9648 28.793667 34.721153 24.433725 27.226124 -2169.9648 0 1829700 -2169.9649 -2169.9649 0.11493231 1.7428118 -0.75652586 -0.64148904 -2169.9649 0 1829800 -2169.9649 -2169.9649 1.5509421 0.43683775 0.59028116 3.6257073 -2169.9649 0 1829900 -2169.9649 -2169.9649 0.19235901 0.021507542 0.25409435 0.30147513 -2169.9649 0 1830000 -2169.9649 -2169.9649 0.10579292 0.035983273 0.10443773 0.17695775 -2169.9649 0 1830100 -2169.9649 -2169.9649 0.011463739 -0.040636874 0.08712127 -0.01209318 -2169.9649 0 1830200 -2169.9649 -2169.9649 -0.10720957 -0.1579729 -0.17920918 0.015553353 -2169.9649 0 1830300 -2169.9649 -2169.9649 -0.039783075 0.040692538 -0.061951476 -0.098090288 -2169.9649 0 1830305 -2169.9649 -2169.9649 0.036433817 0.10468999 0.062512459 -0.057901003 -2169.9649 0 Loop time of 1.24945 on 1 procs for 850 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 = -2169.92875414 -2169.96486539 -2169.96486539 Force two-norm initial, final = 11.1682 0.000510427 Force max component initial, final = 9.55963 0.000392106 Final line search alpha, max atom move = 1 0.000392106 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86296 | 0.86296 | 0.86296 | 0.0 | 69.07 Neigh | 0.23369 | 0.23369 | 0.23369 | 0.0 | 18.70 Comm | 0.051966 | 0.051966 | 0.051966 | 0.0 | 4.16 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.09987 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 279 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830305 -2170.3332 -2170.3332 -450.78245 1064.6465 -1067.3412 -1349.6526 -2170.3332 0 1830400 -2170.3438 -2170.3438 33.200102 -37.523389 125.44799 11.675704 -2170.3438 0 1830500 -2170.344 -2170.344 1.0647926 0.014958727 0.28485933 2.8945597 -2170.344 0 1830600 -2170.344 -2170.344 -1.5862592 -5.6907526 -0.39095242 1.3229274 -2170.344 0 1830700 -2170.344 -2170.344 -0.35918681 -0.55365759 -0.32707178 -0.19683107 -2170.344 0 1830752 -2170.344 -2170.344 0.012018154 0.006499842 0.0178809 0.011673721 -2170.344 0 Loop time of 0.780995 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.33319325 -2170.34397492 -2170.34397492 Force two-norm initial, final = 7.65289 8.93854e-05 Force max component initial, final = 5.05603 6.69892e-05 Final line search alpha, max atom move = 1 6.69892e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4541 | 0.4541 | 0.4541 | 0.0 | 58.14 Neigh | 0.23776 | 0.23776 | 0.23776 | 0.0 | 30.44 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 4.54 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.05319 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48492 ave 48492 max 48492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48492 Ave neighs/atom = 418.034 Neighbor list builds = 284 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830752 -2170.2031 -2170.2031 198.89159 1083.5097 -961.07662 474.24168 -2170.2031 0 1830800 -2170.2047 -2170.2047 5.6525127 24.011282 4.8007443 -11.854488 -2170.2047 0 1830900 -2170.2048 -2170.2048 0.57506661 -1.5869796 2.7594456 0.55273387 -2170.2048 0 1831000 -2170.2048 -2170.2048 0.053357311 -1.2725014 1.2782509 0.15432241 -2170.2048 0 1831100 -2170.2048 -2170.2048 0.30340287 0.31672745 0.51540899 0.078072155 -2170.2048 0 1831200 -2170.2048 -2170.2048 0.00035073319 -0.000691957 0.0025069867 -0.00076283015 -2170.2048 0 1831221 -2170.2048 -2170.2048 -0.0010632042 -0.0010377946 -0.0010692848 -0.0010825331 -2170.2048 0 Loop time of 0.699694 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.20308076 -2170.20480619 -2170.20480619 Force two-norm initial, final = 5.71985 1.14685e-05 Force max component initial, final = 4.05858 4.05492e-06 Final line search alpha, max atom move = 1 4.05492e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4757 | 0.4757 | 0.4757 | 0.0 | 67.99 Neigh | 0.13899 | 0.13899 | 0.13899 | 0.0 | 19.86 Comm | 0.029242 | 0.029242 | 0.029242 | 0.0 | 4.18 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.05521 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48508 ave 48508 max 48508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48508 Ave neighs/atom = 418.172 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831221 -2169.4485 -2169.4485 999.83411 1004.5837 -754.33382 2749.2525 -2169.4485 0 1831300 -2169.4834 -2169.4834 -90.837611 -81.706457 -85.498549 -105.30783 -2169.4834 0 1831400 -2169.4846 -2169.4846 0.52110521 -0.28483427 -0.46973291 2.3178828 -2169.4846 0 1831500 -2169.4847 -2169.4847 -13.037492 -9.9957385 -11.169844 -17.946892 -2169.4847 0 1831600 -2169.4847 -2169.4847 -0.2196388 -0.10614593 -0.778257 0.22548652 -2169.4847 0 1831700 -2169.4847 -2169.4847 -0.21407706 -0.62789484 -0.5615228 0.54718646 -2169.4847 0 1831800 -2169.4847 -2169.4847 0.014354885 -0.033510125 0.021333895 0.055240885 -2169.4847 0 1831900 -2169.4847 -2169.4847 0.010923414 0.034991981 -0.0041545026 0.0019327637 -2169.4847 0 1831941 -2169.4847 -2169.4847 -1.8479523e-05 0.00063811943 -0.00053987042 -0.00015368758 -2169.4847 0 Loop time of 1.1278 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.44853362 -2169.48466493 -2169.48466493 Force two-norm initial, final = 11.5128 4.7512e-06 Force max component initial, final = 10.2985 2.39072e-06 Final line search alpha, max atom move = 1 2.39072e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72855 | 0.72855 | 0.72855 | 0.0 | 64.60 Neigh | 0.26579 | 0.26579 | 0.26579 | 0.0 | 23.57 Comm | 0.048615 | 0.048615 | 0.048615 | 0.0 | 4.31 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.08408 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 319 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831941 -2168.1672 -2168.1672 1738.097 816.83962 -499.62816 4897.0795 -2168.1672 0 1832000 -2168.271 -2168.271 621.96013 1064.6109 239.02434 562.2452 -2168.271 0 1832100 -2168.2747 -2168.2747 -11.287929 -25.076629 -25.772414 16.985257 -2168.2747 0 1832200 -2168.2747 -2168.2747 -0.8622164 -0.95258057 -0.90335536 -0.73071328 -2168.2747 0 1832300 -2168.2747 -2168.2747 -3.9824719 -3.4793062 -5.8444642 -2.6236454 -2168.2747 0 1832400 -2168.2747 -2168.2747 0.42107886 1.8719407 -1.3988062 0.79010204 -2168.2747 0 1832500 -2168.2747 -2168.2747 0.086537861 0.0099563517 -0.63633592 0.88599315 -2168.2747 0 1832600 -2168.2747 -2168.2747 -0.16182147 0.57163443 -0.47369725 -0.58340158 -2168.2747 0 1832700 -2168.2747 -2168.2747 0.02575076 0.042013207 0.090151379 -0.054912306 -2168.2747 0 1832800 -2168.2747 -2168.2747 0.0025920322 0.0073904807 0.0098792748 -0.009493659 -2168.2747 0 1832847 -2168.2747 -2168.2747 0.0004743454 0.00068515812 0.00054323981 0.00019463825 -2168.2747 0 Loop time of 1.43407 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.16722983 -2168.27474716 -2168.27474716 Force two-norm initial, final = 19.0556 6.55483e-06 Force max component initial, final = 18.3482 2.56818e-06 Final line search alpha, max atom move = 1 2.56818e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91898 | 0.91898 | 0.91898 | 0.0 | 64.08 Neigh | 0.34685 | 0.34685 | 0.34685 | 0.0 | 24.19 Comm | 0.061582 | 0.061582 | 0.061582 | 0.0 | 4.29 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1057 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 417 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832847 -2166.5914 -2166.5914 2243.3634 537.97694 -271.2173 6463.3305 -2166.5914 0 1832900 -2166.7591 -2166.7591 -19.097891 1.51019 -47.74485 -11.059014 -2166.7591 0 1833000 -2166.7666 -2166.7666 4.6119185 1.2926419 9.8538605 2.6892533 -2166.7666 0 1833100 -2166.7668 -2166.7668 0.90437983 2.0660707 -6.1098614 6.7569302 -2166.7668 0 1833200 -2166.7668 -2166.7668 4.16461 12.385596 11.305043 -11.19681 -2166.7668 0 1833300 -2166.7668 -2166.7668 -0.21147326 -0.15480354 -0.52862195 0.049005715 -2166.7668 0 1833400 -2166.7668 -2166.7668 -0.28818652 -0.42358759 -0.16526378 -0.2757082 -2166.7668 0 1833500 -2166.7668 -2166.7668 0.09774441 0.15368992 0.064023131 0.075520175 -2166.7668 0 1833600 -2166.7668 -2166.7668 0.016903606 0.032267375 -0.0029578545 0.021401298 -2166.7668 0 Loop time of 1.21258 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.59137539 -2166.76679948 -2166.76679948 Force two-norm initial, final = 24.7956 0.000221407 Force max component initial, final = 24.2258 0.000121016 Final line search alpha, max atom move = 1 0.000121016 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76259 | 0.76259 | 0.76259 | 0.0 | 62.89 Neigh | 0.30759 | 0.30759 | 0.30759 | 0.0 | 25.37 Comm | 0.052811 | 0.052811 | 0.052811 | 0.0 | 4.36 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.05 Other | | 0.08877 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48428 Ave neighs/atom = 417.483 Neighbor list builds = 368 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833600 -2164.9445 -2164.9445 2391.4633 192.60191 -131.62419 7113.4121 -2164.9445 0 1833700 -2165.1517 -2165.1517 -167.45404 -98.932385 -32.369185 -371.06054 -2165.1517 0 1833800 -2165.1526 -2165.1526 1.0361256 -4.6377472 -5.3678156 13.113939 -2165.1526 0 1833900 -2165.1527 -2165.1527 -1.6310782 -1.8375665 -0.72459609 -2.3310722 -2165.1527 0 1834000 -2165.1527 -2165.1527 -7.4951875 -4.6033872 -7.6097924 -10.272383 -2165.1527 0 1834100 -2165.1527 -2165.1527 1.4251727 1.4993993 1.7806939 0.99542499 -2165.1527 0 1834200 -2165.1527 -2165.1527 0.025005583 0.0037601405 -0.00016277525 0.071419384 -2165.1527 0 1834300 -2165.1527 -2165.1527 0.0032861144 0.039703693 0.048406759 -0.078252108 -2165.1527 0 1834400 -2165.1527 -2165.1527 -0.005235857 -0.01127449 -0.0040717749 -0.00036130596 -2165.1527 0 1834444 -2165.1527 -2165.1527 -0.0047118885 -0.0038854286 -0.010812047 0.0005618099 -2165.1527 0 Loop time of 1.33704 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.94449824 -2165.15268832 -2165.15268832 Force two-norm initial, final = 27.199 4.7841e-05 Force max component initial, final = 26.6756 4.05668e-05 Final line search alpha, max atom move = 1 4.05668e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8549 | 0.8549 | 0.8549 | 0.0 | 63.94 Neigh | 0.32303 | 0.32303 | 0.32303 | 0.0 | 24.16 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 4.36 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.09985 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48356 ave 48356 max 48356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48356 Ave neighs/atom = 416.862 Neighbor list builds = 385 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834444 -2163.3721 -2163.3721 2369.5034 -41.552011 -18.084152 7168.1463 -2163.3721 0 1834500 -2163.5689 -2163.5689 0.52258752 39.864879 9.5866328 -47.883749 -2163.5689 0 1834600 -2163.5777 -2163.5777 -15.556951 -47.828987 57.8006 -56.642465 -2163.5777 0 1834700 -2163.578 -2163.578 -3.8672402 -16.237072 2.970526 1.6648257 -2163.578 0 1834800 -2163.578 -2163.578 -3.522018 -3.7515053 -3.1335271 -3.6810216 -2163.578 0 1834900 -2163.578 -2163.578 0.45180849 0.23051015 4.6845995 -3.5596842 -2163.578 0 1835000 -2163.578 -2163.578 -0.55181263 1.2915541 0.61419437 -3.5611863 -2163.578 0 1835035 -2163.578 -2163.578 0.11427991 0.11651466 0.15195745 0.07436763 -2163.578 0 Loop time of 1.10468 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.37207108 -2163.57804958 -2163.57804958 Force two-norm initial, final = 27.394 0.00117786 Force max component initial, final = 26.8959 0.000570455 Final line search alpha, max atom move = 1 0.000570455 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 54.35 Neigh | 0.38147 | 0.38147 | 0.38147 | 0.0 | 34.53 Comm | 0.051346 | 0.051346 | 0.051346 | 0.0 | 4.65 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.07076 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 456 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835035 -2161.9421 -2161.9421 2234.5805 -160.7978 56.683929 6807.8555 -2161.9421 0 1835100 -2162.1204 -2162.1204 58.394018 193.12387 22.119443 -40.061254 -2162.1204 0 1835200 -2162.1252 -2162.1252 -0.48291694 -6.0344315 -1.278114 5.8637947 -2162.1252 0 1835300 -2162.1253 -2162.1253 6.0415909 5.1724627 9.8456554 3.1066545 -2162.1253 0 1835400 -2162.1253 -2162.1253 -0.23755476 -0.33401508 -0.54181314 0.16316392 -2162.1253 0 1835500 -2162.1253 -2162.1253 0.086994452 0.1478034 -0.11817312 0.23135307 -2162.1253 0 1835533 -2162.1253 -2162.1253 -0.0026412876 0.0012665872 0.0076227443 -0.016813194 -2162.1253 0 Loop time of 0.896428 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.94210052 -2162.12527935 -2162.12527935 Force two-norm initial, final = 26.0212 0.000194838 Force max component initial, final = 25.5584 6.31187e-05 Final line search alpha, max atom move = 1 6.31187e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50279 | 0.50279 | 0.50279 | 0.0 | 56.09 Neigh | 0.2914 | 0.2914 | 0.2914 | 0.0 | 32.51 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 4.74 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.05 Other | | 0.05921 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 352 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835533 -2160.6881 -2160.6881 2007.3535 -252.78862 81.706737 6193.1423 -2160.6881 0 1835600 -2160.8318 -2160.8318 -581.16737 -1123.7068 -54.602176 -565.19312 -2160.8318 0 1835700 -2160.8371 -2160.8371 -13.845005 -64.845311 39.128185 -15.817891 -2160.8371 0 1835800 -2160.8375 -2160.8375 -21.419267 -18.601027 4.110785 -49.767558 -2160.8375 0 1835900 -2160.8375 -2160.8375 0.94928567 3.2652445 -9.2768953 8.8595079 -2160.8375 0 1836000 -2160.8375 -2160.8375 1.507612 0.43105171 2.4431895 1.6485949 -2160.8375 0 1836100 -2160.8375 -2160.8375 -0.34432453 -1.2083651 0.17970463 -0.0043131554 -2160.8375 0 1836200 -2160.8375 -2160.8375 0.038746545 0.0030356975 0.063912858 0.049291079 -2160.8375 0 1836226 -2160.8375 -2160.8375 0.04214274 -0.013003277 0.014981488 0.12445001 -2160.8375 0 Loop time of 1.20906 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.68809337 -2160.83749547 -2160.83749547 Force two-norm initial, final = 23.6811 0.000510246 Force max component initial, final = 23.2636 0.000467469 Final line search alpha, max atom move = 1 0.000467469 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70239 | 0.70239 | 0.70239 | 0.0 | 58.09 Neigh | 0.36801 | 0.36801 | 0.36801 | 0.0 | 30.44 Comm | 0.055087 | 0.055087 | 0.055087 | 0.0 | 4.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.08282 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 444 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836226 -2159.6183 -2159.6183 1696.1745 -329.59312 73.717392 5344.3992 -2159.6183 0 1836300 -2159.7288 -2159.7288 -377.8344 -19.194725 -610.85582 -503.45264 -2159.7288 0 1836400 -2159.7313 -2159.7313 50.77799 -27.521963 120.21364 59.642288 -2159.7313 0 1836500 -2159.7315 -2159.7315 11.330206 5.0784095 4.4357171 24.476492 -2159.7315 0 1836600 -2159.7315 -2159.7315 0.30287671 -0.14137753 0.52641958 0.52358809 -2159.7315 0 1836700 -2159.7315 -2159.7315 -0.67324853 -0.64757211 -0.82824823 -0.54392525 -2159.7315 0 1836779 -2159.7315 -2159.7315 -0.093692612 -0.13836091 -0.090564112 -0.052152811 -2159.7315 0 Loop time of 0.978449 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.61826779 -2159.73152711 -2159.73152711 Force two-norm initial, final = 20.4642 0.000680098 Force max component initial, final = 20.0859 0.000520274 Final line search alpha, max atom move = 1 0.000520274 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55776 | 0.55776 | 0.55776 | 0.0 | 57.00 Neigh | 0.30884 | 0.30884 | 0.30884 | 0.0 | 31.56 Comm | 0.045436 | 0.045436 | 0.045436 | 0.0 | 4.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.0658 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 374 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836779 -2158.7265 -2158.7265 1417.746 -328.03144 75.224435 4506.0451 -2158.7265 0 1836800 -2158.7958 -2158.7958 107.25871 508.17674 439.0812 -625.48182 -2158.7958 0 1836900 -2158.8064 -2158.8064 3.4658611 -27.509947 2.4315674 35.475963 -2158.8064 0 1837000 -2158.8074 -2158.8074 -1.7183628 -21.288382 -10.13981 26.273103 -2158.8074 0 1837100 -2158.8075 -2158.8075 0.05398446 -0.63590325 0.0038137888 0.79404284 -2158.8075 0 1837200 -2158.8075 -2158.8075 0.20909327 -0.42601136 0.65905537 0.39423582 -2158.8075 0 1837300 -2158.8075 -2158.8075 -0.037325253 -0.018457354 -0.017972056 -0.075546348 -2158.8075 0 1837400 -2158.8075 -2158.8075 -0.0094152152 -0.0096122686 0.0025595599 -0.021192937 -2158.8075 0 1837481 -2158.8075 -2158.8075 -0.0028634206 -0.0021686425 -0.0035494246 -0.0028721948 -2158.8075 0 Loop time of 1.11936 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.72647157 -2158.80746103 -2158.80746103 Force two-norm initial, final = 17.2688 2.82114e-05 Force max component initial, final = 16.9429 1.33507e-05 Final line search alpha, max atom move = 1 1.33507e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71163 | 0.71163 | 0.71163 | 0.0 | 63.57 Neigh | 0.27677 | 0.27677 | 0.27677 | 0.0 | 24.73 Comm | 0.048404 | 0.048404 | 0.048404 | 0.0 | 4.32 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.08174 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 336 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837481 -2158.0052 -2158.0052 1151.1742 -286.70484 70.807923 3669.4195 -2158.0052 0 1837500 -2158.0511 -2158.0511 95.47761 119.16233 119.46818 47.802314 -2158.0511 0 1837600 -2158.0587 -2158.0587 -104.62779 -168.18507 31.292398 -176.9907 -2158.0587 0 1837700 -2158.0594 -2158.0594 -0.82097345 17.310321 -29.264344 9.4911025 -2158.0594 0 1837800 -2158.0595 -2158.0595 -5.044796 -7.6331668 -19.003221 11.501999 -2158.0595 0 1837900 -2158.0595 -2158.0595 -2.5674118 -17.573895 6.8005621 3.0710975 -2158.0595 0 1838000 -2158.0595 -2158.0595 0.012979897 -0.38334344 0.35691688 0.065366246 -2158.0595 0 1838100 -2158.0595 -2158.0595 0.24049037 0.26762258 0.716637 -0.26278848 -2158.0595 0 1838200 -2158.0595 -2158.0595 -0.30445027 -0.45414958 -0.096589077 -0.36261214 -2158.0595 0 1838300 -2158.0595 -2158.0595 -0.02295473 -0.020881467 -0.053857754 0.0058750312 -2158.0595 0 1838400 -2158.0595 -2158.0595 -0.0074030859 0.0019410198 -0.025782677 0.0016323988 -2158.0595 0 1838500 -2158.0595 -2158.0595 -0.011876402 -0.0017138904 -0.046022795 0.012107481 -2158.0595 0 1838600 -2158.0595 -2158.0595 -0.0033720531 -0.0026339799 -0.003269249 -0.0042129304 -2158.0595 0 1838700 -2158.0595 -2158.0595 2.1957456e-06 1.1651477e-06 1.4439374e-06 3.9781516e-06 -2158.0595 0 1838800 -2158.0595 -2158.0595 -3.0669492e-08 -9.1293372e-08 -5.5379581e-08 5.4664477e-08 -2158.0595 0 1838820 -2158.0595 -2158.0595 8.7448349e-08 6.0668916e-08 2.3539482e-07 -3.3718685e-08 -2158.0595 0 Loop time of 1.9138 on 1 procs for 1339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.00523973 -2158.05946223 -2158.05946223 Force two-norm initial, final = 14.0693 9.64121e-10 Force max component initial, final = 13.8026 8.85705e-10 Final line search alpha, max atom move = 1 8.85705e-10 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.351 | 1.351 | 1.351 | 0.0 | 70.59 Neigh | 0.32816 | 0.32816 | 0.32816 | 0.0 | 17.15 Comm | 0.077995 | 0.077995 | 0.077995 | 0.0 | 4.08 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.06 Other | | 0.1551 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 396 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838820 -2157.4486 -2157.4486 852.71664 -288.38508 39.924626 2806.6104 -2157.4486 0 1838900 -2157.4804 -2157.4804 53.605303 -92.663635 184.3485 69.131045 -2157.4804 0 1839000 -2157.4811 -2157.4811 -9.0878006 0.61392338 -35.064806 7.1874811 -2157.4811 0 1839100 -2157.4811 -2157.4811 2.2197861 -3.3110897 0.32564007 9.644808 -2157.4811 0 1839200 -2157.4812 -2157.4812 3.7125304 6.2369423 0.95372302 3.9469258 -2157.4812 0 1839300 -2157.4812 -2157.4812 1.1925247 0.97450375 1.4039163 1.199154 -2157.4812 0 1839400 -2157.4812 -2157.4812 0.17689805 -0.079218211 -0.0092455969 0.61915796 -2157.4812 0 1839500 -2157.4812 -2157.4812 -0.010998155 0.13957608 -0.21846507 0.045894519 -2157.4812 0 1839600 -2157.4812 -2157.4812 -0.27019457 -0.45188157 0.063850564 -0.42255271 -2157.4812 0 1839700 -2157.4812 -2157.4812 -0.035103956 -0.16399051 0.020693654 0.037984985 -2157.4812 0 1839800 -2157.4812 -2157.4812 0.0080923143 0.0092522057 0.031950205 -0.016925468 -2157.4812 0 1839881 -2157.4812 -2157.4812 0.073168316 0.016692424 0.093528121 0.1092844 -2157.4812 0 Loop time of 1.56444 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.44856633 -2157.48115329 -2157.48115329 Force two-norm initial, final = 10.7875 0.000551875 Force max component initial, final = 10.5606 0.000411211 Final line search alpha, max atom move = 1 0.000411211 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 68.51 Neigh | 0.30316 | 0.30316 | 0.30316 | 0.0 | 19.38 Comm | 0.064874 | 0.064874 | 0.064874 | 0.0 | 4.15 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.1234 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 368 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839881 -2157.0485 -2157.0485 637.00317 -171.25123 43.124048 2039.1367 -2157.0485 0 1839900 -2157.063 -2157.063 32.327393 45.733648 25.451185 25.797346 -2157.063 0 1840000 -2157.0656 -2157.0656 -1.8557378 -2.155188 -4.9678547 1.5558293 -2157.0656 0 1840100 -2157.0657 -2157.0657 0.79035136 3.1010614 -7.0993866 6.3693793 -2157.0657 0 1840200 -2157.0657 -2157.0657 -1.79347 -2.0064541 1.1843358 -4.5582917 -2157.0657 0 1840300 -2157.0657 -2157.0657 0.03081248 -0.07731211 -0.056253241 0.22600279 -2157.0657 0 1840400 -2157.0657 -2157.0657 -0.012767542 -0.017896662 -0.011893881 -0.0085120838 -2157.0657 0 1840442 -2157.0657 -2157.0657 -0.024156422 -0.11134533 0.029324495 0.0095515655 -2157.0657 0 Loop time of 0.915475 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.04851843 -2157.06573479 -2157.06573479 Force two-norm initial, final = 7.82347 0.000435408 Force max component initial, final = 7.67473 0.000419158 Final line search alpha, max atom move = 1 0.000419158 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 61.94 Neigh | 0.24348 | 0.24348 | 0.24348 | 0.0 | 26.60 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 4.17 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.06616 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 250 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840442 -2156.7999 -2156.7999 390.43835 -127.26673 36.626185 1261.9556 -2156.7999 0 1840500 -2156.8064 -2156.8064 11.715144 67.930117 -27.910557 -4.8741287 -2156.8064 0 1840600 -2156.8066 -2156.8066 3.7968947 -5.1547814 6.7846008 9.7608648 -2156.8066 0 1840700 -2156.8066 -2156.8066 -0.093593832 -0.049820658 -0.036295011 -0.19466583 -2156.8066 0 1840800 -2156.8066 -2156.8066 -0.86747214 -2.4179662 0.11536881 -0.29981901 -2156.8066 0 1840900 -2156.8066 -2156.8066 0.073731149 0.7703147 0.40746763 -0.95658889 -2156.8066 0 1841000 -2156.8066 -2156.8066 0.084663426 0.1208258 0.082469103 0.050695377 -2156.8066 0 1841100 -2156.8066 -2156.8066 0.017856281 0.017043272 0.047518219 -0.010992647 -2156.8066 0 1841200 -2156.8066 -2156.8066 -0.028338912 -0.059518999 -0.094360969 0.068863232 -2156.8066 0 1841241 -2156.8066 -2156.8066 0.011692783 0.0064790112 0.0052183356 0.023381003 -2156.8066 0 Loop time of 1.13714 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.79991941 -2156.80661969 -2156.80661969 Force two-norm initial, final = 4.8501 0.00010779 Force max component initial, final = 4.75055 8.80165e-05 Final line search alpha, max atom move = 1 8.80165e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80848 | 0.80848 | 0.80848 | 0.0 | 71.10 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 16.50 Comm | 0.046436 | 0.046436 | 0.046436 | 0.0 | 4.08 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.09371 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 224 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841241 -2156.6998 -2156.6998 153.12279 -39.964497 2.9313631 496.4015 -2156.6998 0 1841300 -2156.7009 -2156.7009 1.8166952 4.3637262 2.2418703 -1.1555111 -2156.7009 0 1841400 -2156.7009 -2156.7009 -1.5785965 -2.7943886 -3.2581116 1.3167107 -2156.7009 0 1841500 -2156.7009 -2156.7009 -0.31793959 0.71581928 0.32766417 -1.9973022 -2156.7009 0 1841600 -2156.7009 -2156.7009 0.1229949 -0.43129722 0.56657583 0.23370609 -2156.7009 0 1841700 -2156.7009 -2156.7009 -0.037955506 -0.088301135 -0.027261303 0.0016959204 -2156.7009 0 1841744 -2156.7009 -2156.7009 -0.019410648 -0.028108839 -0.065218852 0.035095748 -2156.7009 0 Loop time of 0.750028 on 1 procs for 503 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 = -2156.69982395 -2156.70092634 -2156.70092634 Force two-norm initial, final = 1.90538 0.000329847 Force max component initial, final = 1.8689 0.000245553 Final line search alpha, max atom move = 1 0.000245553 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50942 | 0.50942 | 0.50942 | 0.0 | 67.92 Neigh | 0.14894 | 0.14894 | 0.14894 | 0.0 | 19.86 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 4.25 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.05922 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841744 -2156.7476 -2156.7476 -44.534108 56.146207 7.4280363 -197.17657 -2156.7476 0 1841800 -2156.7478 -2156.7478 -4.0475708 -7.2642649 0.051867164 -4.9303148 -2156.7478 0 1841900 -2156.7478 -2156.7478 -0.74800436 -4.5798509 1.8449666 0.49087118 -2156.7478 0 1842000 -2156.7478 -2156.7478 -0.050219728 -0.026783762 0.23363489 -0.35751031 -2156.7478 0 1842040 -2156.7478 -2156.7478 0.017104784 -0.091573918 0.34784417 -0.2049559 -2156.7478 0 Loop time of 0.48667 on 1 procs for 296 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 = -2156.74758502 -2156.74777437 -2156.74777437 Force two-norm initial, final = 0.785168 0.00164472 Force max component initial, final = 0.742384 0.00130964 Final line search alpha, max atom move = 1 0.00130964 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29945 | 0.29945 | 0.29945 | 0.0 | 61.53 Neigh | 0.13002 | 0.13002 | 0.13002 | 0.0 | 26.72 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 4.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.06 Other | | 0.03512 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 158 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842040 -2156.9425 -2156.9425 -292.00268 72.230403 -19.137879 -929.10056 -2156.9425 0 1842100 -2156.9462 -2156.9462 -4.312234 27.00579 -39.528022 -0.41447014 -2156.9462 0 1842200 -2156.9463 -2156.9463 -3.1515622 0.29824116 -5.1829375 -4.5699902 -2156.9463 0 1842300 -2156.9463 -2156.9463 0.18453574 0.47618985 -2.306127 2.3835444 -2156.9463 0 1842400 -2156.9463 -2156.9463 0.098587015 0.36066966 0.040228273 -0.10513689 -2156.9463 0 1842500 -2156.9463 -2156.9463 -0.18784216 0.056594504 -0.11824962 -0.50187137 -2156.9463 0 1842533 -2156.9463 -2156.9463 -0.15420525 -0.36885753 -0.04312779 -0.050630444 -2156.9463 0 Loop time of 0.772994 on 1 procs for 493 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.94251678 -2156.94634288 -2156.94634288 Force two-norm initial, final = 3.56313 0.00143057 Force max component initial, final = 3.49808 0.00138862 Final line search alpha, max atom move = 1 0.00138862 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4997 | 0.4997 | 0.4997 | 0.0 | 64.64 Neigh | 0.18085 | 0.18085 | 0.18085 | 0.0 | 23.40 Comm | 0.03365 | 0.03365 | 0.03365 | 0.0 | 4.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.06 Other | | 0.05826 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842533 -2157.2875 -2157.2875 -494.43268 165.64698 -33.541675 -1615.4034 -2157.2875 0 1842600 -2157.2987 -2157.2987 -72.59352 2.2146758 -87.571474 -132.42376 -2157.2987 0 1842700 -2157.2993 -2157.2993 3.0576204 2.8221014 -3.5797807 9.9305404 -2157.2993 0 1842800 -2157.2993 -2157.2993 -0.30377386 -1.3576428 0.5631073 -0.11678608 -2157.2993 0 1842900 -2157.2993 -2157.2993 -0.77113104 -0.21003721 -0.45012685 -1.6532291 -2157.2993 0 1842973 -2157.2993 -2157.2993 0.023022733 -0.0527087 0.35033685 -0.22855995 -2157.2993 0 Loop time of 0.762686 on 1 procs for 440 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 = -2157.28748041 -2157.29933605 -2157.29933605 Force two-norm initial, final = 6.20898 0.0017175 Force max component initial, final = 6.08145 0.00131871 Final line search alpha, max atom move = 1 0.00131871 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44453 | 0.44453 | 0.44453 | 0.0 | 58.29 Neigh | 0.23114 | 0.23114 | 0.23114 | 0.0 | 30.31 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 4.55 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.05 Other | | 0.05185 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 282 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842973 -2157.7877 -2157.7877 -723.0833 182.01222 -47.086234 -2304.1759 -2157.7877 0 1843000 -2157.8088 -2157.8088 -50.649689 129.66218 -113.37776 -168.23349 -2157.8088 0 1843100 -2157.8121 -2157.8121 22.69501 36.362489 2.1713472 29.551194 -2157.8121 0 1843200 -2157.8122 -2157.8122 -3.6476792 -17.943357 0.96261556 6.0377041 -2157.8122 0 1843300 -2157.8122 -2157.8122 1.8937715 5.1754433 -0.98812557 1.4939966 -2157.8122 0 1843400 -2157.8122 -2157.8122 -2.5842398 -2.5549653 -2.8966394 -2.3011147 -2157.8122 0 1843500 -2157.8122 -2157.8122 -0.12297298 -0.49013274 0.15796303 -0.036749229 -2157.8122 0 1843542 -2157.8122 -2157.8122 -0.076288182 -0.062196636 -0.088191861 -0.078476051 -2157.8122 0 Loop time of 1.09341 on 1 procs for 569 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 = -2157.78768362 -2157.81221253 -2157.81221253 Force two-norm initial, final = 8.83699 0.000778962 Force max component initial, final = 8.67305 0.000331889 Final line search alpha, max atom move = 1 0.000331889 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57575 | 0.57575 | 0.57575 | 0.0 | 52.66 Neigh | 0.40317 | 0.40317 | 0.40317 | 0.0 | 36.87 Comm | 0.046655 | 0.046655 | 0.046655 | 0.0 | 4.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.06718 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 403 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843542 -2158.4491 -2158.4491 -941.82691 224.7738 -72.186734 -2978.0678 -2158.4491 0 1843600 -2158.4884 -2158.4884 -204.44732 -58.487722 -339.06861 -215.78563 -2158.4884 0 1843700 -2158.4908 -2158.4908 -11.63692 -72.231897 22.608117 14.71302 -2158.4908 0 1843800 -2158.4909 -2158.4909 -4.0802502 -19.988738 1.9428004 5.8051868 -2158.4909 0 1843900 -2158.4909 -2158.4909 -0.22738998 1.2752571 2.5172704 -4.4746974 -2158.4909 0 1844000 -2158.4909 -2158.4909 2.5823513 3.2217219 3.9816152 0.54371669 -2158.4909 0 1844100 -2158.4909 -2158.4909 0.30315243 0.40420107 0.31876316 0.18649308 -2158.4909 0 1844200 -2158.4909 -2158.4909 -0.018133018 -0.0196941 0.045004626 -0.079709579 -2158.4909 0 1844300 -2158.4909 -2158.4909 -0.0013008815 -0.0025325943 -0.0002303384 -0.0011397118 -2158.4909 0 1844400 -2158.4909 -2158.4909 -0.00010337742 -7.1619531e-06 0.0001113095 -0.0004142798 -2158.4909 0 1844500 -2158.4909 -2158.4909 -0.00069361418 -0.00032601237 -0.0021229297 0.0003680995 -2158.4909 0 1844600 -2158.4909 -2158.4909 -3.35999e-06 -0.00010645077 9.4264209e-05 2.1065863e-06 -2158.4909 0 1844649 -2158.4909 -2158.4909 0.00015686728 0.00012522178 0.00017729568 0.00016808437 -2158.4909 0 Loop time of 1.61268 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.44912641 -2158.49090365 -2158.49090365 Force two-norm initial, final = 11.4183 1.03717e-06 Force max component initial, final = 11.207 6.67014e-07 Final line search alpha, max atom move = 1 6.67014e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 69.29 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 18.54 Comm | 0.066123 | 0.066123 | 0.066123 | 0.0 | 4.10 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1288 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 352 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844649 -2159.2802 -2159.2802 -1118.2873 271.44952 -29.6627 -3596.6488 -2159.2802 0 1844700 -2159.3389 -2159.3389 -65.556326 45.922371 -206.27724 -36.31411 -2159.3389 0 1844800 -2159.3428 -2159.3428 -38.427144 -40.518505 45.657901 -120.42083 -2159.3428 0 1844900 -2159.3431 -2159.3431 -73.244583 -19.056881 -78.274424 -122.40244 -2159.3431 0 1845000 -2159.3432 -2159.3432 2.6620256 5.226701 -0.31397261 3.0733485 -2159.3432 0 1845100 -2159.3432 -2159.3432 -0.094181322 0.078871184 0.10759404 -0.46900919 -2159.3432 0 1845200 -2159.3432 -2159.3432 -0.51429296 -0.74512964 -0.21446761 -0.58328162 -2159.3432 0 1845300 -2159.3432 -2159.3432 -0.13092948 -0.31539368 0.097750639 -0.1751454 -2159.3432 0 1845400 -2159.3432 -2159.3432 0.00054476 0.00021936056 -0.0042633048 0.0056782242 -2159.3432 0 1845500 -2159.3432 -2159.3432 0.001018917 0.00070564166 -0.0056967947 0.0080479041 -2159.3432 0 1845600 -2159.3432 -2159.3432 1.8032021e-05 -5.7004317e-06 -4.9619463e-06 6.4758442e-05 -2159.3432 0 1845690 -2159.3432 -2159.3432 0.00060570324 0.00079495682 0.0004791201 0.00054303281 -2159.3432 0 Loop time of 1.57302 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.28018066 -2159.34318805 -2159.34318805 Force two-norm initial, final = 13.7889 4.05339e-06 Force max component initial, final = 13.5307 2.98944e-06 Final line search alpha, max atom move = 1 2.98944e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 66.80 Neigh | 0.3315 | 0.3315 | 0.3315 | 0.0 | 21.07 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 4.27 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.1223 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 400 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845690 -2160.2866 -2160.2866 -1347.5725 250.06951 -48.757192 -4244.0299 -2160.2866 0 1845700 -2160.3503 -2160.3503 -2887.3215 -2280.925 -2415.6429 -3965.3965 -2160.3503 0 1845800 -2160.3744 -2160.3744 -110.27882 -173.97048 -166.82002 9.9540305 -2160.3744 0 1845900 -2160.3756 -2160.3756 1.526643 0.27887644 2.5608154 1.7402371 -2160.3756 0 1846000 -2160.3756 -2160.3756 1.1170643 -3.635075 3.9149778 3.07129 -2160.3756 0 1846100 -2160.3756 -2160.3756 1.5138483 0.99849206 1.8737499 1.669303 -2160.3756 0 1846200 -2160.3756 -2160.3756 0.15863216 -0.18414734 0.82293506 -0.16289124 -2160.3756 0 1846300 -2160.3756 -2160.3756 0.062813901 -0.061767743 0.1492815 0.10092795 -2160.3756 0 1846400 -2160.3756 -2160.3756 0.013482624 0.016412542 0.015743143 0.0082921877 -2160.3756 0 1846500 -2160.3756 -2160.3756 -0.0018782042 -2.6647253e-05 -0.0018264808 -0.0037814846 -2160.3756 0 1846600 -2160.3756 -2160.3756 -0.0072984721 0.0027532938 -0.002809398 -0.021839312 -2160.3756 0 1846700 -2160.3756 -2160.3756 -0.00073501407 -0.00066443747 -0.00032312163 -0.0012174831 -2160.3756 0 1846800 -2160.3756 -2160.3756 1.2340513e-06 -5.6498795e-05 -9.7239425e-06 6.9924892e-05 -2160.3756 0 1846886 -2160.3756 -2160.3756 4.0186615e-07 -2.410031e-07 6.6013663e-07 7.8646493e-07 -2160.3756 0 Loop time of 1.72466 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.28664855 -2160.37563685 -2160.37563685 Force two-norm initial, final = 16.2499 3.97093e-09 Force max component initial, final = 15.9603 2.95765e-09 Final line search alpha, max atom move = 1 2.95765e-09 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 70.07 Neigh | 0.30334 | 0.30334 | 0.30334 | 0.0 | 17.59 Comm | 0.071374 | 0.071374 | 0.071374 | 0.0 | 4.14 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.1402 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 366 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846886 -2161.4714 -2161.4714 -1568.191 210.86357 -79.535147 -4835.9015 -2161.4714 0 1846900 -2161.5663 -2161.5663 -143.33126 -126.89546 50.926374 -354.02469 -2161.5663 0 1847000 -2161.589 -2161.589 -60.607349 -82.543597 -60.475624 -38.802825 -2161.589 0 1847100 -2161.5893 -2161.5893 -2.0364125 -8.452096 -0.29821231 2.6410708 -2161.5893 0 1847200 -2161.5894 -2161.5894 3.594666 4.5060894 11.816995 -5.5390867 -2161.5894 0 1847300 -2161.5894 -2161.5894 0.94971107 -1.4557921 2.643568 1.6613572 -2161.5894 0 1847400 -2161.5894 -2161.5894 -0.073182253 0.088298562 -0.062020341 -0.24582498 -2161.5894 0 1847500 -2161.5894 -2161.5894 0.026263782 -0.10833949 0.10192357 0.08520727 -2161.5894 0 1847600 -2161.5894 -2161.5894 0.0025952591 0.0064659731 0.004831048 -0.0035112438 -2161.5894 0 1847700 -2161.5894 -2161.5894 9.5211423e-05 0.0011543062 0.00064153646 -0.0015102084 -2161.5894 0 1847800 -2161.5894 -2161.5894 5.669857e-06 2.2011261e-05 1.3273158e-05 -1.8274847e-05 -2161.5894 0 1847842 -2161.5894 -2161.5894 1.3938374e-07 4.0294246e-07 -2.330345e-07 2.4824325e-07 -2161.5894 0 Loop time of 1.44909 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.47137948 -2161.58935904 -2161.58935904 Force two-norm initial, final = 18.5006 2.20052e-09 Force max component initial, final = 18.1783 1.51382e-09 Final line search alpha, max atom move = 1 1.51382e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96718 | 0.96718 | 0.96718 | 0.0 | 66.74 Neigh | 0.30679 | 0.30679 | 0.30679 | 0.0 | 21.17 Comm | 0.061565 | 0.061565 | 0.061565 | 0.0 | 4.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.1125 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 370 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847842 -2162.8291 -2162.8291 -1774.4285 148.27808 -76.106661 -5395.4569 -2162.8291 0 1847900 -2162.9676 -2162.9676 86.388236 -347.06896 120.56258 485.67109 -2162.9676 0 1848000 -2162.9766 -2162.9766 21.345082 72.555875 33.822023 -42.342653 -2162.9766 0 1848100 -2162.9771 -2162.9771 -21.146334 -2.8925013 -40.115619 -20.430881 -2162.9771 0 1848200 -2162.9771 -2162.9771 -0.14246934 1.0321594 -0.26591438 -1.193653 -2162.9771 0 1848300 -2162.9772 -2162.9772 2.7556043 0.015312417 3.7986158 4.4528847 -2162.9772 0 1848400 -2162.9772 -2162.9772 0.11675003 -4.4871123 3.2330296 1.6043328 -2162.9772 0 1848500 -2162.9772 -2162.9772 0.13102012 0.14693755 0.14829313 0.097829678 -2162.9772 0 1848600 -2162.9772 -2162.9772 -0.10157276 -0.19601851 -0.070195647 -0.038504123 -2162.9772 0 1848700 -2162.9772 -2162.9772 0.0027853182 -0.0037961842 0.004572398 0.0075797409 -2162.9772 0 1848731 -2162.9772 -2162.9772 -0.079253961 -0.051306727 -0.10433015 -0.082125003 -2162.9772 0 Loop time of 1.44249 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.8291296 -2162.97715962 -2162.97715962 Force two-norm initial, final = 20.6202 0.000541596 Force max component initial, final = 20.2717 0.000391796 Final line search alpha, max atom move = 1 0.000391796 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89725 | 0.89725 | 0.89725 | 0.0 | 62.20 Neigh | 0.3751 | 0.3751 | 0.3751 | 0.0 | 26.00 Comm | 0.064162 | 0.064162 | 0.064162 | 0.0 | 4.45 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.105 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 457 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848731 -2164.3376 -2164.3376 -1885.862 66.808292 -21.47541 -5702.9189 -2164.3376 0 1848800 -2164.5026 -2164.5026 -29.827738 -58.264061 -9.9296554 -21.289497 -2164.5026 0 1848900 -2164.5082 -2164.5082 73.755812 93.949145 64.379593 62.938699 -2164.5082 0 1849000 -2164.5085 -2164.5085 4.7317316 5.4207775 5.3434487 3.4309685 -2164.5085 0 1849100 -2164.5086 -2164.5086 -0.21754871 -0.33222712 -0.75131282 0.4308938 -2164.5086 0 1849200 -2164.5086 -2164.5086 0.2423226 -0.44202441 0.053183681 1.1158085 -2164.5086 0 1849300 -2164.5086 -2164.5086 -0.050823397 0.3115677 0.072039054 -0.53607694 -2164.5086 0 1849400 -2164.5086 -2164.5086 0.016688647 -0.052063301 -0.049167645 0.15129689 -2164.5086 0 1849500 -2164.5086 -2164.5086 0.012958008 0.014161288 0.012423086 0.012289651 -2164.5086 0 1849600 -2164.5086 -2164.5086 -0.0046829932 -0.00068123926 0.0064929624 -0.019860703 -2164.5086 0 1849700 -2164.5086 -2164.5086 -0.023245912 -0.021578398 -0.0068999316 -0.041259408 -2164.5086 0 1849800 -2164.5086 -2164.5086 -0.00011528744 9.2796638e-05 -0.00028058282 -0.00015807613 -2164.5086 0 1849842 -2164.5086 -2164.5086 -2.0976846e-05 -1.9385015e-05 -1.4703235e-05 -2.8842288e-05 -2164.5086 0 Loop time of 1.70555 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.33756099 -2164.50856681 -2164.50856681 Force two-norm initial, final = 21.7911 5.14457e-07 Force max component initial, final = 21.4151 1.08311e-07 Final line search alpha, max atom move = 1 1.08311e-07 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 65.82 Neigh | 0.37741 | 0.37741 | 0.37741 | 0.0 | 22.13 Comm | 0.073192 | 0.073192 | 0.073192 | 0.0 | 4.29 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.06 Other | | 0.1312 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 458 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849842 -2165.9351 -2165.9351 -1947.5932 -102.83707 50.640066 -5790.5825 -2165.9351 0 1849900 -2166.1091 -2166.1091 -279.62965 -68.566255 -25.712217 -744.61048 -2166.1091 0 1850000 -2166.1157 -2166.1157 -13.551291 48.04408 -20.774967 -67.922987 -2166.1157 0 1850100 -2166.1159 -2166.1159 -20.753042 1.3315794 -29.700326 -33.890379 -2166.1159 0 1850200 -2166.1159 -2166.1159 -1.2815712 -3.4395249 -2.5934109 2.1882222 -2166.1159 0 1850300 -2166.1159 -2166.1159 -1.2615881 -1.1601391 -0.17229695 -2.4523282 -2166.1159 0 1850400 -2166.1159 -2166.1159 -0.81422231 -0.84757442 -0.54542412 -1.0496684 -2166.1159 0 1850500 -2166.1159 -2166.1159 0.052536541 -0.51214179 0.42957049 0.24018091 -2166.1159 0 1850600 -2166.1159 -2166.1159 -0.077988223 -0.350379 0.40879969 -0.29238536 -2166.1159 0 1850700 -2166.1159 -2166.1159 -0.004250915 -0.003551971 -0.0040149723 -0.0051858018 -2166.1159 0 1850722 -2166.1159 -2166.1159 -0.0012116519 0.0034919709 -0.0096092676 0.0024823409 -2166.1159 0 Loop time of 1.42619 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.93510476 -2166.11592222 -2166.11592222 Force two-norm initial, final = 22.1307 5.97186e-05 Force max component initial, final = 21.732 3.60448e-05 Final line search alpha, max atom move = 1 3.60448e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88566 | 0.88566 | 0.88566 | 0.0 | 62.10 Neigh | 0.37433 | 0.37433 | 0.37433 | 0.0 | 26.25 Comm | 0.062658 | 0.062658 | 0.062658 | 0.0 | 4.39 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1026 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 458 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850722 -2167.5141 -2167.5141 -1905.2271 -330.97756 146.22049 -5530.9241 -2167.5141 0 1850800 -2167.6763 -2167.6763 -21.418808 -838.28022 435.50214 338.52166 -2167.6763 0 1850900 -2167.6805 -2167.6805 74.195841 77.376896 71.880389 73.330239 -2167.6805 0 1851000 -2167.6807 -2167.6807 -13.790167 -34.148703 -10.706361 3.4845622 -2167.6807 0 1851100 -2167.6807 -2167.6807 0.15540703 -0.91553399 6.1441479 -4.7623928 -2167.6807 0 1851200 -2167.6807 -2167.6807 1.1259154 0.74426659 0.82955473 1.8039249 -2167.6807 0 1851300 -2167.6807 -2167.6807 0.12408435 0.38670977 -0.54794687 0.53349016 -2167.6807 0 1851400 -2167.6807 -2167.6807 0.0052025944 0.005956122 -0.0026401024 0.012291764 -2167.6807 0 1851500 -2167.6807 -2167.6807 6.4602651e-05 -0.00027973187 -0.00086076046 0.0013343003 -2167.6807 0 1851531 -2167.6807 -2167.6807 3.4830411e-06 1.5646489e-05 1.6004007e-05 -2.1201373e-05 -2167.6807 0 Loop time of 1.33295 on 1 procs for 809 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 = -2167.51407605 -2167.68069341 -2167.68069341 Force two-norm initial, final = 21.1759 8.28846e-07 Force max component initial, final = 20.7458 1.65884e-07 Final line search alpha, max atom move = 1 1.65884e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81648 | 0.81648 | 0.81648 | 0.0 | 61.25 Neigh | 0.36188 | 0.36188 | 0.36188 | 0.0 | 27.15 Comm | 0.05884 | 0.05884 | 0.05884 | 0.0 | 4.41 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.09484 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 442 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851531 -2168.9068 -2168.9068 -1665.6477 -586.36335 328.16536 -4738.7451 -2168.9068 0 1851600 -2169.0254 -2169.0254 -237.51074 -3.5737076 -258.43637 -450.52213 -2169.0254 0 1851700 -2169.0279 -2169.0279 7.062992 6.115315 0.022802109 15.050859 -2169.0279 0 1851800 -2169.028 -2169.028 -0.70480632 -0.89398779 -1.0272909 -0.19314031 -2169.028 0 1851900 -2169.0281 -2169.0281 0.15545853 2.4189119 -0.90866221 -1.0438741 -2169.0281 0 1852000 -2169.0281 -2169.0281 0.68597796 1.2914209 0.007474582 0.75903836 -2169.0281 0 1852100 -2169.0281 -2169.0281 -0.025658974 -0.0069312638 -0.03186741 -0.038178247 -2169.0281 0 1852200 -2169.0281 -2169.0281 -0.041576788 -0.056655256 -0.057461629 -0.01061348 -2169.0281 0 1852300 -2169.0281 -2169.0281 0.0017486558 0.0056578062 0.0030269478 -0.0034387865 -2169.0281 0 1852400 -2169.0281 -2169.0281 0.022053627 0.0072330842 0.021497046 0.037430749 -2169.0281 0 1852500 -2169.0281 -2169.0281 -0.0020127847 -0.0055822748 -0.0033087335 0.0028526543 -2169.0281 0 1852600 -2169.0281 -2169.0281 0.00064463278 -0.00076779126 -0.00032320801 0.0030248976 -2169.0281 0 1852700 -2169.0281 -2169.0281 0.00099752486 0.011095988 -0.0069567535 -0.0011466598 -2169.0281 0 1852800 -2169.0281 -2169.0281 0.00019380503 0.0013165981 -0.0012706237 0.00053544067 -2169.0281 0 1852900 -2169.0281 -2169.0281 0.00013207538 0.00032687629 0.00055386548 -0.00048451564 -2169.0281 0 1853000 -2169.0281 -2169.0281 1.7675841e-06 1.9606381e-05 -2.645598e-05 1.2152351e-05 -2169.0281 0 1853100 -2169.0281 -2169.0281 2.9647766e-06 5.9445337e-06 1.4469841e-06 1.502812e-06 -2169.0281 0 1853200 -2169.0281 -2169.0281 -1.1543739e-07 -1.5191177e-07 -4.2218459e-08 -1.5218195e-07 -2169.0281 0 1853300 -2169.0281 -2169.0281 3.8038027e-09 7.8257198e-09 9.5744788e-09 -5.9887905e-09 -2169.0281 0 1853360 -2169.0281 -2169.0281 -4.1775429e-09 3.4797681e-09 -9.1697944e-09 -6.8426023e-09 -2169.0281 0 Loop time of 2.49542 on 1 procs for 1829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.90683703 -2169.02805651 -2169.02805651 Force two-norm initial, final = 18.2769 1.10952e-10 Force max component initial, final = 17.765 3.43605e-11 Final line search alpha, max atom move = 1 3.43605e-11 Iterations, force evaluations = 1829 3658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8435 | 1.8435 | 1.8435 | 0.0 | 73.88 Neigh | 0.33981 | 0.33981 | 0.33981 | 0.0 | 13.62 Comm | 0.099175 | 0.099175 | 0.099175 | 0.0 | 3.97 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0016642 | 0.0016642 | 0.0016642 | 0.0 | 0.07 Other | | 0.2109 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 416 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853360 -2169.8978 -2169.8978 -1160.9693 -819.03866 576.56725 -3240.4364 -2169.8978 0 1853400 -2169.9508 -2169.9508 -41.43736 -138.22896 -117.36855 131.28543 -2169.9508 0 1853500 -2169.9543 -2169.9543 29.899239 137.87922 32.106839 -80.288346 -2169.9543 0 1853600 -2169.9545 -2169.9545 1.860964 -0.35946386 8.302331 -2.3599751 -2169.9545 0 1853700 -2169.9545 -2169.9545 2.05533 6.3691482 1.5725645 -1.7757227 -2169.9545 0 1853800 -2169.9545 -2169.9545 0.041646026 0.054060566 0.035385812 0.0354917 -2169.9545 0 1853890 -2169.9545 -2169.9545 -0.0028538007 -0.016320842 -0.020564902 0.028324342 -2169.9545 0 Loop time of 0.918815 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.89777124 -2169.95450724 -2169.95450724 Force two-norm initial, final = 12.9404 0.000146594 Force max component initial, final = 12.1428 0.000106146 Final line search alpha, max atom move = 1 0.000106146 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53505 | 0.53505 | 0.53505 | 0.0 | 58.23 Neigh | 0.27745 | 0.27745 | 0.27745 | 0.0 | 30.20 Comm | 0.042627 | 0.042627 | 0.042627 | 0.0 | 4.64 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.06312 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 338 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853890 -2170.3116 -2170.3116 -498.76888 -1049.6712 858.87989 -1305.5153 -2170.3116 0 1853900 -2170.3182 -2170.3182 219.61406 -221.1361 172.60962 707.36865 -2170.3182 0 1854000 -2170.3207 -2170.3207 -71.502499 -45.347059 -38.798278 -130.36216 -2170.3207 0 1854100 -2170.3208 -2170.3208 -13.143437 -31.010596 4.2639883 -12.683704 -2170.3208 0 1854200 -2170.3208 -2170.3208 5.5912568 5.6717829 5.8984163 5.2035713 -2170.3208 0 1854300 -2170.3208 -2170.3208 0.021099887 -0.028722189 0.0081584271 0.083863424 -2170.3208 0 1854400 -2170.3208 -2170.3208 0.085231766 0.11492239 0.05317007 0.087602837 -2170.3208 0 1854500 -2170.3208 -2170.3208 0.004287206 0.014618462 -0.0043915969 0.0026347532 -2170.3208 0 1854570 -2170.3208 -2170.3208 -0.016396698 -0.010731988 -0.018273629 -0.020184478 -2170.3208 0 Loop time of 1.08948 on 1 procs for 680 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 = -2170.31160468 -2170.32080606 -2170.32080606 Force two-norm initial, final = 7.11968 0.000110403 Force max component initial, final = 4.89072 7.56167e-05 Final line search alpha, max atom move = 1 7.56167e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68518 | 0.68518 | 0.68518 | 0.0 | 62.89 Neigh | 0.27524 | 0.27524 | 0.27524 | 0.0 | 25.26 Comm | 0.047869 | 0.047869 | 0.047869 | 0.0 | 4.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.05 Other | | 0.08046 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 336 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854570 -2170.1264 -2170.1264 210.45632 -1148.4982 1076.9875 702.8797 -2170.1264 0 1854600 -2170.1297 -2170.1297 -47.177352 30.926337 -25.593345 -146.86505 -2170.1297 0 1854700 -2170.13 -2170.13 0.41717374 -0.24735145 -0.46221211 1.9610848 -2170.13 0 1854799 -2170.13 -2170.13 0.13234453 0.10855031 0.15592256 0.13256072 -2170.13 0 Loop time of 0.441394 on 1 procs for 229 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.12644354 -2170.13000631 -2170.13000631 Force two-norm initial, final = 6.4835 0.00155756 Force max component initial, final = 4.302 0.000583977 Final line search alpha, max atom move = 1 0.000583977 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23048 | 0.23048 | 0.23048 | 0.0 | 52.22 Neigh | 0.16209 | 0.16209 | 0.16209 | 0.0 | 36.72 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 4.79 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.05 Other | | 0.02745 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 198 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854799 -2169.4917 -2169.4917 810.62227 -1094.3642 1184.7467 2341.4844 -2169.4917 0 1854800 -2169.4935 -2169.4935 -630.69672 -945.59648 -382.86761 -563.62608 -2169.4935 0 1854900 -2169.5189 -2169.5189 15.862447 3.7854792 29.418883 14.382978 -2169.5189 0 1855000 -2169.5193 -2169.5193 0.0081646781 -1.2030581 -0.37854951 1.6061016 -2169.5193 0 1855100 -2169.5193 -2169.5193 1.9696072 2.2817045 1.6569809 1.9701362 -2169.5193 0 1855200 -2169.5193 -2169.5193 0.20836181 0.29202969 -0.09880657 0.4318623 -2169.5193 0 1855300 -2169.5193 -2169.5193 0.15248641 0.21985712 -0.012798052 0.25040015 -2169.5193 0 1855339 -2169.5193 -2169.5193 -0.025780123 -0.047867491 -0.0051253336 -0.024347544 -2169.5193 0 Loop time of 0.922922 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.49167072 -2169.51934919 -2169.51934919 Force two-norm initial, final = 10.8026 0.000296802 Force max component initial, final = 8.7711 0.00017938 Final line search alpha, max atom move = 1 0.00017938 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 59.20 Neigh | 0.27004 | 0.27004 | 0.27004 | 0.0 | 29.26 Comm | 0.041672 | 0.041672 | 0.041672 | 0.0 | 4.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.05 Other | | 0.0642 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48306 ave 48306 max 48306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48306 Ave neighs/atom = 416.431 Neighbor list builds = 326 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855339 -2170.2517 -2170.2517 -979.8353 -190.34146 -41.719105 -2707.4454 -2170.2517 0 1855400 -2170.2895 -2170.2895 -18.785713 -419.77077 -23.842981 387.25661 -2170.2895 0 1855500 -2170.2907 -2170.2907 -142.37215 -130.36284 -32.294919 -264.45869 -2170.2907 0 1855600 -2170.2908 -2170.2908 0.69339766 1.3652546 0.23142904 0.48350934 -2170.2908 0 1855700 -2170.2908 -2170.2908 -0.07637893 -0.18192519 0.27805605 -0.32526765 -2170.2908 0 1855800 -2170.2908 -2170.2908 0.032160786 -0.089445471 0.061993121 0.12393471 -2170.2908 0 1855900 -2170.2908 -2170.2908 -0.020591538 -0.19765929 0.12301978 0.012864897 -2170.2908 0 1856000 -2170.2908 -2170.2908 0.061037418 0.019398404 0.063253125 0.10046073 -2170.2908 0 1856003 -2170.2908 -2170.2908 -0.040611051 -0.015182096 -0.025793285 -0.080857773 -2170.2908 0 Loop time of 1.03529 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 = -2170.25171632 -2170.29080158 -2170.29080158 Force two-norm initial, final = 10.3729 0.00049611 Force max component initial, final = 10.1438 0.000302962 Final line search alpha, max atom move = 1 0.000302962 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67173 | 0.67173 | 0.67173 | 0.0 | 64.88 Neigh | 0.239 | 0.239 | 0.239 | 0.0 | 23.08 Comm | 0.044556 | 0.044556 | 0.044556 | 0.0 | 4.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.07927 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 288 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856003 -2169.5002 -2169.5002 1024.0297 -1122.5126 1300.2829 2894.3189 -2169.5002 0 1856100 -2169.5399 -2169.5399 18.950413 27.243342 8.0491651 21.558732 -2169.5399 0 1856200 -2169.541 -2169.541 -16.999483 -13.656864 -7.3660146 -29.975569 -2169.541 0 1856300 -2169.541 -2169.541 -0.65844321 -0.69620107 -0.54547623 -0.73365232 -2169.541 0 1856400 -2169.541 -2169.541 0.4953842 0.025261522 1.0378046 0.42308647 -2169.541 0 1856500 -2169.541 -2169.541 0.16085176 0.31306279 0.17835338 -0.0088609028 -2169.541 0 1856600 -2169.541 -2169.541 0.15565376 0.060278071 0.17765933 0.22902387 -2169.541 0 1856700 -2169.541 -2169.541 0.075931037 0.12509714 0.12890123 -0.026205262 -2169.541 0 1856800 -2169.541 -2169.541 0.039784789 0.047361458 0.097283267 -0.025290358 -2169.541 0 1856900 -2169.541 -2169.541 2.80065e-05 -0.00026510304 0.00015704303 0.00019207951 -2169.541 0 1857000 -2169.541 -2169.541 2.6713995e-05 3.4112737e-07 8.5502949e-07 7.8945829e-05 -2169.541 0 1857100 -2169.541 -2169.541 8.183516e-08 -1.1626812e-07 -7.74328e-08 4.392064e-07 -2169.541 0 1857190 -2169.541 -2169.541 2.2726276e-08 2.0711979e-08 9.5302526e-10 4.6513823e-08 -2169.541 0 Loop time of 1.68086 on 1 procs for 1187 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 = -2169.50015232 -2169.54101773 -2169.54101773 Force two-norm initial, final = 12.8 2.09944e-10 Force max component initial, final = 10.8414 1.74217e-10 Final line search alpha, max atom move = 1 1.74217e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2031 | 1.2031 | 1.2031 | 0.0 | 71.57 Neigh | 0.26828 | 0.26828 | 0.26828 | 0.0 | 15.96 Comm | 0.068503 | 0.068503 | 0.068503 | 0.0 | 4.08 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.1397 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48286 ave 48286 max 48286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48286 Ave neighs/atom = 416.259 Neighbor list builds = 324 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857190 -2168.6318 -2168.6318 1226.3266 -960.91194 1218.8005 3421.0914 -2168.6318 0 1857200 -2168.6692 -2168.6692 460.04697 20.241742 333.55388 1026.3453 -2168.6692 0 1857300 -2168.6848 -2168.6848 31.176003 28.273462 17.877356 47.377192 -2168.6848 0 1857400 -2168.6852 -2168.6852 6.7004175 3.0907467 19.276323 -2.2658173 -2168.6852 0 1857500 -2168.6852 -2168.6852 -1.3076242 -0.37188784 -0.63412678 -2.9168579 -2168.6852 0 1857600 -2168.6852 -2168.6852 4.3777932 6.0873791 8.6756841 -1.6296838 -2168.6852 0 1857700 -2168.6852 -2168.6852 0.3035268 0.19332686 0.35907751 0.35817604 -2168.6852 0 1857800 -2168.6852 -2168.6852 -0.30980564 -0.37321795 -0.56677527 0.01057629 -2168.6852 0 1857900 -2168.6852 -2168.6852 -0.12018895 -0.095301605 -0.11397517 -0.15129008 -2168.6852 0 1858000 -2168.6852 -2168.6852 -1.0429365 -1.8329689 -0.42317922 -0.87266148 -2168.6852 0 1858059 -2168.6852 -2168.6852 0.052776771 -0.0054137484 0.060327185 0.10341688 -2168.6852 0 Loop time of 1.30408 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.63177025 -2168.6851943 -2168.6851943 Force two-norm initial, final = 14.3043 0.000484624 Force max component initial, final = 12.8175 0.000387439 Final line search alpha, max atom move = 1 0.000387439 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87762 | 0.87762 | 0.87762 | 0.0 | 67.30 Neigh | 0.26824 | 0.26824 | 0.26824 | 0.0 | 20.57 Comm | 0.055143 | 0.055143 | 0.055143 | 0.0 | 4.23 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1021 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 324 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858059 -2167.8021 -2167.8021 1204.9174 -800.16887 1050.5292 3364.392 -2167.8021 0 1858100 -2167.8493 -2167.8493 -101.90536 305.77296 -133.44295 -478.04609 -2167.8493 0 1858200 -2167.8528 -2167.8528 -0.38886273 4.7879548 -23.108961 17.154418 -2167.8528 0 1858300 -2167.8528 -2167.8528 1.0666908 0.12246777 0.47135109 2.6062535 -2167.8528 0 1858400 -2167.8528 -2167.8528 -1.1086662 0.68098536 -7.5452827 3.5382988 -2167.8528 0 1858500 -2167.8528 -2167.8528 0.070341211 0.92139226 -0.27024044 -0.44012819 -2167.8528 0 1858600 -2167.8528 -2167.8528 0.11740939 -0.4385056 -0.10533707 0.89607084 -2167.8528 0 1858700 -2167.8528 -2167.8528 0.28027313 0.76914559 0.16855271 -0.096878922 -2167.8528 0 1858800 -2167.8528 -2167.8528 0.032562633 0.034239073 0.032074955 0.031373869 -2167.8528 0 1858808 -2167.8528 -2167.8528 0.0090539126 0.056851482 -0.089546211 0.059856467 -2167.8528 0 Loop time of 1.19577 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.80211208 -2167.85284561 -2167.85284561 Force two-norm initial, final = 13.7711 0.000565551 Force max component initial, final = 12.6085 0.000335654 Final line search alpha, max atom move = 1 0.000335654 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75461 | 0.75461 | 0.75461 | 0.0 | 63.11 Neigh | 0.30293 | 0.30293 | 0.30293 | 0.0 | 25.33 Comm | 0.050227 | 0.050227 | 0.050227 | 0.0 | 4.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.08719 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 334 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858808 -2167.0851 -2167.0851 1037.4773 -651.0295 846.41615 2917.0454 -2167.0851 0 1858900 -2167.1232 -2167.1232 -4.13109 -78.258221 64.090937 1.7740143 -2167.1232 0 1859000 -2167.1237 -2167.1237 8.9514318 35.080771 -30.89384 22.667365 -2167.1237 0 1859100 -2167.1238 -2167.1238 -0.24401661 -0.45963729 -0.23501249 -0.037400033 -2167.1238 0 1859200 -2167.1238 -2167.1238 -0.61486191 -0.87721359 1.5933171 -2.5606892 -2167.1238 0 1859300 -2167.1238 -2167.1238 0.25038902 0.5697693 0.61900269 -0.43760492 -2167.1238 0 1859400 -2167.1238 -2167.1238 -0.21598881 -0.15227288 -0.084256488 -0.41143706 -2167.1238 0 1859500 -2167.1238 -2167.1238 0.079431333 0.051207273 0.043764443 0.14332228 -2167.1238 0 1859600 -2167.1238 -2167.1238 -0.0085897495 0.0043370237 -0.023819111 -0.0062871614 -2167.1238 0 1859700 -2167.1238 -2167.1238 -1.4268296e-05 0.00011931628 -0.00028770212 0.00012558096 -2167.1238 0 1859800 -2167.1238 -2167.1238 -1.0725206e-06 3.4021109e-06 5.3870723e-06 -1.2006745e-05 -2167.1238 0 1859804 -2167.1238 -2167.1238 -1.7144084e-06 -9.7716118e-06 3.0660637e-06 1.562323e-06 -2167.1238 0 Loop time of 1.47048 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.08512079 -2167.12384505 -2167.12384505 Force two-norm initial, final = 11.8443 1.60143e-07 Force max component initial, final = 10.935 3.66422e-08 Final line search alpha, max atom move = 1 3.66422e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 68.47 Neigh | 0.28549 | 0.28549 | 0.28549 | 0.0 | 19.41 Comm | 0.061257 | 0.061257 | 0.061257 | 0.0 | 4.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1158 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48332 ave 48332 max 48332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48332 Ave neighs/atom = 416.655 Neighbor list builds = 346 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859804 -2166.5196 -2166.5196 857.04693 -443.95134 662.57107 2352.5211 -2166.5196 0 1859900 -2166.544 -2166.544 -98.755772 -115.00845 -62.97626 -118.2826 -2166.544 0 1860000 -2166.5444 -2166.5444 7.4486847 9.2725194 13.952427 -0.87889181 -2166.5444 0 1860100 -2166.5444 -2166.5444 0.013708836 -0.76083504 1.0653898 -0.2634282 -2166.5444 0 1860200 -2166.5445 -2166.5445 -4.2952524 -4.0207862 -4.2352682 -4.6297027 -2166.5445 0 1860300 -2166.5445 -2166.5445 0.012656772 0.037105176 0.087633562 -0.086768422 -2166.5445 0 1860400 -2166.5445 -2166.5445 0.080408953 -0.020366501 -0.042029704 0.30362307 -2166.5445 0 1860500 -2166.5445 -2166.5445 0.13254025 -0.34773442 0.091207833 0.65414736 -2166.5445 0 1860600 -2166.5445 -2166.5445 0.0020212262 0.0025369009 0.0017130057 0.0018137719 -2166.5445 0 1860700 -2166.5445 -2166.5445 5.0587951e-06 -6.6471958e-05 4.6119688e-05 3.5528656e-05 -2166.5445 0 1860785 -2166.5445 -2166.5445 2.8252111e-07 -1.2913431e-06 1.1494444e-06 9.8946198e-07 -2166.5445 0 Loop time of 1.44964 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.51958267 -2166.54445231 -2166.54445231 Force two-norm initial, final = 9.47083 1.34724e-08 Force max component initial, final = 8.82089 4.84318e-09 Final line search alpha, max atom move = 1 4.84318e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99259 | 0.99259 | 0.99259 | 0.0 | 68.47 Neigh | 0.27996 | 0.27996 | 0.27996 | 0.0 | 19.31 Comm | 0.060998 | 0.060998 | 0.060998 | 0.0 | 4.21 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.115 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 337 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860785 -2166.1259 -2166.1259 571.17489 -338.88362 429.04535 1623.3629 -2166.1259 0 1860800 -2166.1357 -2166.1357 -102.38895 -242.82392 -159.1975 94.854572 -2166.1357 0 1860900 -2166.1379 -2166.1379 -21.082188 63.294312 -64.39747 -62.143406 -2166.1379 0 1861000 -2166.138 -2166.138 -34.435559 -51.585462 -68.192559 16.471344 -2166.138 0 1861100 -2166.1381 -2166.1381 -0.53069822 1.4587876 -1.5183929 -1.5324894 -2166.1381 0 1861200 -2166.1381 -2166.1381 0.13193411 0.12606954 1.4927681 -1.2230353 -2166.1381 0 1861300 -2166.1381 -2166.1381 -0.59551414 0.59276739 -0.78674274 -1.5925671 -2166.1381 0 1861400 -2166.1381 -2166.1381 -0.018593996 0.0015710298 -0.052386049 -0.0049669696 -2166.1381 0 1861456 -2166.1381 -2166.1381 -0.034571326 -0.031307686 -0.038888453 -0.03351784 -2166.1381 0 Loop time of 1.0727 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.12593074 -2166.13807053 -2166.13807053 Force two-norm initial, final = 6.53376 0.000375598 Force max component initial, final = 6.08812 0.000145862 Final line search alpha, max atom move = 1 0.000145862 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67901 | 0.67901 | 0.67901 | 0.0 | 63.30 Neigh | 0.26566 | 0.26566 | 0.26566 | 0.0 | 24.77 Comm | 0.047032 | 0.047032 | 0.047032 | 0.0 | 4.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.05 Other | | 0.08028 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 318 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861456 -2165.9127 -2165.9127 294.63506 -185.90121 204.98689 864.81951 -2165.9127 0 1861500 -2165.916 -2165.916 -9.0140226 -1.1236354 -30.011402 4.09297 -2165.916 0 1861600 -2165.9162 -2165.9162 31.488708 26.669536 36.571839 31.22475 -2165.9162 0 1861700 -2165.9163 -2165.9163 0.22854012 -2.2374919 2.8851683 0.037943991 -2165.9163 0 1861800 -2165.9163 -2165.9163 0.091916358 0.069521654 0.057449613 0.14877781 -2165.9163 0 1861900 -2165.9163 -2165.9163 0.27935897 0.28248045 0.17351362 0.38208283 -2165.9163 0 1862000 -2165.9163 -2165.9163 0.39692241 0.38807046 0.17349677 0.62920001 -2165.9163 0 1862079 -2165.9163 -2165.9163 -0.2189865 -0.15591251 -0.31921664 -0.18183035 -2165.9163 0 Loop time of 0.960537 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.91267111 -2165.91626771 -2165.91626771 Force two-norm initial, final = 3.46663 0.00181314 Force max component initial, final = 3.2438 0.00119741 Final line search alpha, max atom move = 1 0.00119741 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63119 | 0.63119 | 0.63119 | 0.0 | 65.71 Neigh | 0.21393 | 0.21393 | 0.21393 | 0.0 | 22.27 Comm | 0.041145 | 0.041145 | 0.041145 | 0.0 | 4.28 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.07354 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 256 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862079 -2165.8825 -2165.8825 49.025309 -27.387001 35.920134 138.54279 -2165.8825 0 1862100 -2165.8826 -2165.8826 5.5109894 8.9777676 -4.4718862 12.027087 -2165.8826 0 1862200 -2165.8826 -2165.8826 -8.5888419 -8.8251581 -6.5990954 -10.342272 -2165.8826 0 1862300 -2165.8826 -2165.8826 -0.30845603 -0.11059609 -0.67939223 -0.13537978 -2165.8826 0 1862400 -2165.8826 -2165.8826 0.10925547 0.092323318 0.1531231 0.082319992 -2165.8826 0 1862500 -2165.8826 -2165.8826 -0.02804808 -0.037947476 0.011258533 -0.057455297 -2165.8826 0 1862600 -2165.8826 -2165.8826 0.0093554624 -0.0053198744 0.00055372561 0.032832536 -2165.8826 0 1862700 -2165.8826 -2165.8826 5.8401524e-06 4.0800499e-05 -2.5680465e-05 2.4004228e-06 -2165.8826 0 1862800 -2165.8826 -2165.8826 1.0339863e-06 1.1774261e-05 -1.0049601e-05 1.3772985e-06 -2165.8826 0 1862900 -2165.8826 -2165.8826 -1.0525411e-08 -4.0901669e-08 6.0911221e-08 -5.1585786e-08 -2165.8826 0 1863000 -2165.8826 -2165.8826 1.2708445e-08 2.629964e-09 1.7239391e-08 1.8255978e-08 -2165.8826 0 1863008 -2165.8826 -2165.8826 -1.4193033e-08 -1.8931591e-08 -2.2597864e-08 -1.049643e-09 -2165.8826 0 Loop time of 1.18979 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.88251368 -2165.88260781 -2165.88260781 Force two-norm initial, final = 0.556294 1.30533e-10 Force max component initial, final = 0.51969 8.47682e-11 Final line search alpha, max atom move = 1 8.47682e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94459 | 0.94459 | 0.94459 | 0.0 | 79.39 Neigh | 0.090826 | 0.090826 | 0.090826 | 0.0 | 7.63 Comm | 0.045301 | 0.045301 | 0.045301 | 0.0 | 3.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.108 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863008 -2166.0362 -2166.0362 -200.49875 108.52262 -121.8176 -588.20127 -2166.0362 0 1863100 -2166.0378 -2166.0378 4.1498384 4.4580847 8.3380123 -0.34658189 -2166.0378 0 1863200 -2166.0378 -2166.0378 -1.5732125 0.62718874 -3.6177517 -1.7290745 -2166.0378 0 1863300 -2166.0378 -2166.0378 -3.9510822 -10.411836 -0.084162237 -1.3572484 -2166.0378 0 1863400 -2166.0378 -2166.0378 0.085411373 0.12052629 -0.075028559 0.21073639 -2166.0378 0 1863489 -2166.0378 -2166.0378 -0.037755861 0.094624522 -0.236104 0.028211895 -2166.0378 0 Loop time of 0.803964 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.03618813 -2166.03784786 -2166.03784786 Force two-norm initial, final = 2.32954 0.00101864 Force max component initial, final = 2.20644 0.00088562 Final line search alpha, max atom move = 1 0.00088562 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48758 | 0.48758 | 0.48758 | 0.0 | 60.65 Neigh | 0.22305 | 0.22305 | 0.22305 | 0.0 | 27.74 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 4.45 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.05706 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 264 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863489 -2166.3723 -2166.3723 -448.79976 286.13279 -340.2689 -1292.2632 -2166.3723 0 1863500 -2166.3784 -2166.3784 411.36922 15.490193 311.99827 906.61921 -2166.3784 0 1863600 -2166.3803 -2166.3803 -32.608077 38.835626 -103.95327 -32.706584 -2166.3803 0 1863700 -2166.3804 -2166.3804 -3.3359128 -2.6400733 -8.568682 1.201017 -2166.3804 0 1863800 -2166.3804 -2166.3804 -0.30128602 1.6692612 -1.5700694 -1.0030498 -2166.3804 0 1863900 -2166.3804 -2166.3804 -0.055349752 -0.43651289 0.58496376 -0.31450013 -2166.3804 0 1864000 -2166.3804 -2166.3804 0.023124986 0.078800099 -0.094110397 0.084685256 -2166.3804 0 1864100 -2166.3804 -2166.3804 -0.13560868 -0.14172345 -0.19201611 -0.073086482 -2166.3804 0 1864200 -2166.3804 -2166.3804 8.8629646e-05 7.9493676e-05 6.6214313e-05 0.00012018095 -2166.3804 0 1864300 -2166.3804 -2166.3804 -4.3994996e-07 -6.4052393e-07 -2.6598648e-07 -4.1333947e-07 -2166.3804 0 1864365 -2166.3804 -2166.3804 -1.0369377e-08 -2.3407993e-08 -3.6449023e-08 2.8748885e-08 -2166.3804 0 Loop time of 1.30289 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.37230925 -2166.38043315 -2166.38043315 Force two-norm initial, final = 5.21141 2.54858e-10 Force max component initial, final = 4.84724 1.36705e-10 Final line search alpha, max atom move = 1 1.36705e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89151 | 0.89151 | 0.89151 | 0.0 | 68.43 Neigh | 0.25304 | 0.25304 | 0.25304 | 0.0 | 19.42 Comm | 0.054622 | 0.054622 | 0.054622 | 0.0 | 4.19 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1027 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48426 ave 48426 max 48426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48426 Ave neighs/atom = 417.466 Neighbor list builds = 301 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864365 -2166.8829 -2166.8829 -686.73019 392.12103 -515.74109 -1936.5705 -2166.8829 0 1864400 -2166.9003 -2166.9003 6.8214516 35.215112 -37.764847 23.01409 -2166.9003 0 1864500 -2166.9014 -2166.9014 -4.1041405 14.959814 -11.884617 -15.387618 -2166.9014 0 1864600 -2166.9015 -2166.9015 -0.87211002 -1.6503337 -2.6618534 1.6958571 -2166.9015 0 1864700 -2166.9015 -2166.9015 -0.27115996 5.2772159 -3.6110063 -2.4796896 -2166.9015 0 1864800 -2166.9015 -2166.9015 -4.5586195 -1.9454555 -4.9292907 -6.8011125 -2166.9015 0 1864900 -2166.9015 -2166.9015 0.005596275 0.0079820675 0.14301653 -0.13420978 -2166.9015 0 1865000 -2166.9015 -2166.9015 -0.092742702 -0.12642868 -0.027357668 -0.12444176 -2166.9015 0 1865100 -2166.9015 -2166.9015 -0.12238561 -0.14644379 0.0014059184 -0.22211895 -2166.9015 0 1865200 -2166.9015 -2166.9015 -0.02579542 -0.054878672 0.089635858 -0.11214345 -2166.9015 0 1865300 -2166.9015 -2166.9015 0.062203939 0.041638362 0.051508535 0.093464919 -2166.9015 0 1865400 -2166.9015 -2166.9015 -0.018541117 -0.0087798399 -0.014752689 -0.032090821 -2166.9015 0 1865500 -2166.9015 -2166.9015 -0.00029690616 0.0083374414 -0.0092622386 3.4078724e-05 -2166.9015 0 1865574 -2166.9015 -2166.9015 -0.0014585455 -0.00061865134 -0.0019286847 -0.0018283004 -2166.9015 0 Loop time of 1.75854 on 1 procs for 1209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.88290211 -2166.90153412 -2166.90153412 Force two-norm initial, final = 7.78825 1.15827e-05 Force max component initial, final = 7.26318 7.23249e-06 Final line search alpha, max atom move = 1 7.23249e-06 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 69.71 Neigh | 0.31802 | 0.31802 | 0.31802 | 0.0 | 18.08 Comm | 0.072356 | 0.072356 | 0.072356 | 0.0 | 4.11 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.06 Other | | 0.1411 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 381 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865574 -2167.5505 -2167.5505 -883.09212 532.11617 -693.51094 -2487.8816 -2167.5505 0 1865600 -2167.5783 -2167.5783 24.934734 77.591016 -43.120143 40.333331 -2167.5783 0 1865700 -2167.5819 -2167.5819 -1.7730982 17.76839 -15.298937 -7.7887479 -2167.5819 0 1865800 -2167.5819 -2167.5819 0.53256203 0.76047242 0.40532404 0.43188962 -2167.5819 0 1865900 -2167.5819 -2167.5819 -0.26528481 -1.1621203 0.072181851 0.29408405 -2167.5819 0 1866000 -2167.5819 -2167.5819 0.18292023 -1.040676 0.69607643 0.8933603 -2167.5819 0 1866100 -2167.5819 -2167.5819 0.15526879 0.58461908 -0.29208322 0.1732705 -2167.5819 0 1866134 -2167.5819 -2167.5819 0.018210793 -0.1680813 0.17542026 0.047293413 -2167.5819 0 Loop time of 0.950941 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.55046684 -2167.58193265 -2167.58193265 Force two-norm initial, final = 10.0556 0.000999783 Force max component initial, final = 9.32924 0.000657678 Final line search alpha, max atom move = 1 0.000657678 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56837 | 0.56837 | 0.56837 | 0.0 | 59.77 Neigh | 0.27407 | 0.27407 | 0.27407 | 0.0 | 28.82 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 4.44 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.0656 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 328 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866134 -2168.3437 -2168.3437 -1032.9781 663.413 -867.94937 -2894.398 -2168.3437 0 1866200 -2168.3856 -2168.3856 49.259361 140.10482 -46.270996 53.94426 -2168.3856 0 1866300 -2168.3871 -2168.3871 -1.604406 -1.6194134 -1.8530736 -1.3407311 -2168.3871 0 1866400 -2168.3871 -2168.3871 -3.334735 -1.3599445 -4.6744652 -3.9697953 -2168.3871 0 1866500 -2168.3871 -2168.3871 -0.66860358 0.21186155 -2.0337274 -0.18394491 -2168.3871 0 1866600 -2168.3871 -2168.3871 -0.19919833 -0.35753375 0.29578075 -0.53584199 -2168.3871 0 1866700 -2168.3871 -2168.3871 -0.31646097 -0.423167 -0.37813647 -0.14807945 -2168.3871 0 1866800 -2168.3871 -2168.3871 0.017264824 0.25368703 -0.098876277 -0.10301628 -2168.3871 0 1866900 -2168.3871 -2168.3871 -0.026875658 -0.026085946 -0.020405724 -0.034135304 -2168.3871 0 1866952 -2168.3871 -2168.3871 -0.059803536 -0.047076826 -0.11801169 -0.014322093 -2168.3871 0 Loop time of 1.24217 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.34366993 -2168.38710959 -2168.38710959 Force two-norm initial, final = 11.7939 0.000547743 Force max component initial, final = 10.8511 0.000442337 Final line search alpha, max atom move = 1 0.000442337 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83006 | 0.83006 | 0.83006 | 0.0 | 66.82 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 21.12 Comm | 0.052414 | 0.052414 | 0.052414 | 0.0 | 4.22 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.09642 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 310 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866952 -2169.2019 -2169.2019 -1107.4603 811.02075 -1024.8133 -3108.5885 -2169.2019 0 1867000 -2169.2495 -2169.2495 9.4207042 23.624248 55.926736 -51.288871 -2169.2495 0 1867100 -2169.2515 -2169.2515 -3.8105393 -1.2429652 -3.0865195 -7.1021332 -2169.2515 0 1867200 -2169.2519 -2169.2519 -20.887018 -31.762735 -30.436082 -0.46223802 -2169.2519 0 1867300 -2169.2519 -2169.2519 -0.32548084 -0.65122275 0.33128458 -0.65650436 -2169.2519 0 1867400 -2169.2519 -2169.2519 0.49979313 0.29432052 0.69211603 0.51294284 -2169.2519 0 1867500 -2169.2519 -2169.2519 0.0073682762 0.0051839943 0.065643308 -0.048722473 -2169.2519 0 1867600 -2169.2519 -2169.2519 -0.009853933 -0.026307435 0.030578091 -0.033832455 -2169.2519 0 1867670 -2169.2519 -2169.2519 -0.058290602 -0.18750974 0.012598513 3.9416625e-05 -2169.2519 0 Loop time of 1.14984 on 1 procs for 718 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 = -2169.20186004 -2169.25186547 -2169.25186547 Force two-norm initial, final = 12.8434 0.000709022 Force max component initial, final = 11.6511 0.000702494 Final line search alpha, max atom move = 1 0.000702494 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72983 | 0.72983 | 0.72983 | 0.0 | 63.47 Neigh | 0.28386 | 0.28386 | 0.28386 | 0.0 | 24.69 Comm | 0.050074 | 0.050074 | 0.050074 | 0.0 | 4.35 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.08529 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 337 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867670 -2170.0206 -2170.0206 -1034.052 960.18852 -1152.7991 -2909.5453 -2170.0206 0 1867700 -2170.0607 -2170.0607 86.818494 100.89307 171.43565 -11.873237 -2170.0607 0 1867800 -2170.0648 -2170.0648 113.67058 106.50744 14.788751 219.71556 -2170.0648 0 1867900 -2170.065 -2170.065 -11.802739 -5.4568873 -9.2059645 -20.745365 -2170.065 0 1868000 -2170.0651 -2170.0651 0.88115811 -1.1860948 3.292798 0.53677111 -2170.0651 0 1868100 -2170.0651 -2170.0651 -0.82325649 0.065618129 -4.7420914 2.2067038 -2170.0651 0 1868200 -2170.0651 -2170.0651 0.22073778 0.10322715 0.45701206 0.10197414 -2170.0651 0 1868300 -2170.0651 -2170.0651 0.15670046 0.24972386 0.24938492 -0.029007387 -2170.0651 0 1868400 -2170.0651 -2170.0651 0.017256872 0.0090599479 -0.012015688 0.054726355 -2170.0651 0 1868500 -2170.0651 -2170.0651 0.00097743445 0.0068708779 -0.013915543 0.0099769688 -2170.0651 0 1868600 -2170.0651 -2170.0651 0.0029812344 0.00073962842 0.0078626248 0.0003414498 -2170.0651 0 1868700 -2170.0651 -2170.0651 0.00029172791 0.0026798675 -0.0028451636 0.0010404798 -2170.0651 0 1868800 -2170.0651 -2170.0651 5.9916177e-06 -0.00025436192 6.7858931e-05 0.00020447785 -2170.0651 0 1868874 -2170.0651 -2170.0651 -3.0069549e-07 -5.3888396e-07 -6.4008879e-07 2.7688626e-07 -2170.0651 0 Loop time of 1.77556 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.02055607 -2170.06506032 -2170.06506032 Force two-norm initial, final = 12.4536 3.61039e-09 Force max component initial, final = 10.902 2.39811e-09 Final line search alpha, max atom move = 1 2.39811e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 68.84 Neigh | 0.3364 | 0.3364 | 0.3364 | 0.0 | 18.95 Comm | 0.074094 | 0.074094 | 0.074094 | 0.0 | 4.17 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.06 Other | | 0.1415 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 398 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868874 -2170.6393 -2170.6393 -747.0577 1107.6555 -1218.2841 -2130.5445 -2170.6393 0 1868900 -2170.6593 -2170.6593 116.03996 39.933061 264.32668 43.860127 -2170.6593 0 1869000 -2170.6641 -2170.6641 10.677655 61.257468 32.802586 -62.027088 -2170.6641 0 1869100 -2170.6643 -2170.6643 -2.0616717 -1.6958842 -1.8599195 -2.6292115 -2170.6643 0 1869200 -2170.6643 -2170.6643 0.023562869 -1.2553356 1.8783735 -0.55234924 -2170.6643 0 1869300 -2170.6643 -2170.6643 0.16196539 1.1935785 -0.5148902 -0.19279212 -2170.6643 0 1869400 -2170.6643 -2170.6643 0.19592912 0.1567429 0.30101623 0.13002822 -2170.6643 0 1869500 -2170.6643 -2170.6643 0.10136657 0.34860199 0.097919898 -0.14242218 -2170.6643 0 1869600 -2170.6643 -2170.6643 0.062888439 0.057228527 -0.014238172 0.14567496 -2170.6643 0 1869700 -2170.6643 -2170.6643 0.056639027 -0.088168098 0.19450897 0.06357621 -2170.6643 0 1869793 -2170.6643 -2170.6643 -0.022878456 -0.033510311 -0.044865206 0.0097401494 -2170.6643 0 Loop time of 1.37726 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.63928643 -2170.6642781 -2170.6642781 Force two-norm initial, final = 10.2149 0.000256915 Force max component initial, final = 7.98113 0.000168066 Final line search alpha, max atom move = 1 0.000168066 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9337 | 0.9337 | 0.9337 | 0.0 | 67.79 Neigh | 0.27539 | 0.27539 | 0.27539 | 0.0 | 20.00 Comm | 0.057935 | 0.057935 | 0.057935 | 0.0 | 4.21 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.1092 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 328 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869793 -2170.8537 -2170.8537 -216.81091 1215.0643 -1185.8766 -679.6204 -2170.8537 0 1869800 -2170.8564 -2170.8564 132.07473 479.10167 -12.933534 -69.943946 -2170.8564 0 1869900 -2170.8572 -2170.8572 -1.5239748 -4.9563676 -0.46317123 0.84761426 -2170.8572 0 1870000 -2170.8573 -2170.8573 -15.834978 -17.446404 -11.782701 -18.27583 -2170.8573 0 1870100 -2170.8573 -2170.8573 0.29407963 0.13244903 0.34820465 0.40158522 -2170.8573 0 1870200 -2170.8573 -2170.8573 -0.0014116519 -0.0025803487 -0.00050290579 -0.0011517011 -2170.8573 0 1870300 -2170.8573 -2170.8573 -0.00014670783 0.0018899135 -0.0051430316 0.0028129946 -2170.8573 0 1870400 -2170.8573 -2170.8573 0.0012392865 0.0026274962 -0.0017881077 0.002878471 -2170.8573 0 1870500 -2170.8573 -2170.8573 -0.00022449841 0.0020367935 -0.0019325026 -0.00077778606 -2170.8573 0 1870600 -2170.8573 -2170.8573 -0.0001255533 0.0008648932 -6.3222805e-05 -0.0011783303 -2170.8573 0 1870662 -2170.8573 -2170.8573 -4.0344434e-05 0.00017385493 -0.00057428417 0.00027939594 -2170.8573 0 Loop time of 1.23245 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.85365361 -2170.85726144 -2170.85726144 Force two-norm initial, final = 6.87168 3.67609e-06 Force max component initial, final = 4.55087 2.15122e-06 Final line search alpha, max atom move = 1 2.15122e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88321 | 0.88321 | 0.88321 | 0.0 | 71.66 Neigh | 0.19626 | 0.19626 | 0.19626 | 0.0 | 15.92 Comm | 0.050378 | 0.050378 | 0.050378 | 0.0 | 4.09 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1016 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 234 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870662 -2170.4855 -2170.4855 516.75053 1244.8263 -1051.9001 1357.3254 -2170.4855 0 1870700 -2170.4944 -2170.4944 16.596574 43.977878 -36.564402 42.376247 -2170.4944 0 1870800 -2170.4948 -2170.4948 -105.89608 -153.57383 -21.669522 -142.44489 -2170.4948 0 1870900 -2170.4949 -2170.4949 0.85121739 1.3963754 0.27750837 0.87976836 -2170.4949 0 1871000 -2170.4949 -2170.4949 0.45629678 1.5981731 0.11602165 -0.34530437 -2170.4949 0 1871100 -2170.4949 -2170.4949 0.55686804 1.2496626 -0.19621444 0.6171559 -2170.4949 0 1871200 -2170.4949 -2170.4949 -0.29018031 -0.045190605 -1.0416264 0.21627608 -2170.4949 0 1871300 -2170.4949 -2170.4949 -0.11256783 -0.10874606 0.087875621 -0.31683305 -2170.4949 0 1871400 -2170.4949 -2170.4949 0.004783003 0.0044194949 0.0050817778 0.0048477361 -2170.4949 0 1871500 -2170.4949 -2170.4949 0.00018877707 5.9753027e-05 8.102693e-06 0.00049847549 -2170.4949 0 1871600 -2170.4949 -2170.4949 5.7882202e-07 1.6883343e-06 1.484822e-06 -1.4366902e-06 -2170.4949 0 1871700 -2170.4949 -2170.4949 -2.1306797e-07 6.5993449e-07 -8.1017206e-07 -4.8896635e-07 -2170.4949 0 1871709 -2170.4949 -2170.4949 1.6675694e-08 2.8657339e-08 2.7277505e-08 -5.9077616e-09 -2170.4949 0 Loop time of 1.49828 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.48552334 -2170.49487644 -2170.49487644 Force two-norm initial, final = 8.00635 2.25628e-10 Force max component initial, final = 5.08344 1.07322e-10 Final line search alpha, max atom move = 1 1.07322e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 71.06 Neigh | 0.24793 | 0.24793 | 0.24793 | 0.0 | 16.55 Comm | 0.061404 | 0.061404 | 0.061404 | 0.0 | 4.10 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1231 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 296 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871709 -2169.4966 -2169.4966 1313.2473 1134.8598 -821.26654 3626.1487 -2169.4966 0 1871800 -2169.5572 -2169.5572 13.438656 76.077117 -10.948613 -24.812537 -2169.5572 0 1871900 -2169.5583 -2169.5583 16.642081 -15.779081 -15.600583 81.305908 -2169.5583 0 1872000 -2169.5584 -2169.5584 -5.1699741 -7.4937685 0.9653538 -8.9815076 -2169.5584 0 1872100 -2169.5584 -2169.5584 2.4410349 4.3410657 11.375859 -8.3938195 -2169.5584 0 1872200 -2169.5584 -2169.5584 -0.10084165 0.93053953 -0.93392907 -0.2991354 -2169.5584 0 1872300 -2169.5584 -2169.5584 0.31958708 0.34300525 0.88906957 -0.27331357 -2169.5584 0 1872400 -2169.5584 -2169.5584 0.2135383 0.81384109 -0.53619375 0.36296757 -2169.5584 0 1872454 -2169.5584 -2169.5584 -0.029148649 -0.023844315 -0.034212103 -0.029389527 -2169.5584 0 Loop time of 1.23326 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.49663905 -2169.55838108 -2169.55838108 Force two-norm initial, final = 14.8189 0.000261047 Force max component initial, final = 13.5821 0.000128198 Final line search alpha, max atom move = 1 0.000128198 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75646 | 0.75646 | 0.75646 | 0.0 | 61.34 Neigh | 0.33489 | 0.33489 | 0.33489 | 0.0 | 27.15 Comm | 0.05375 | 0.05375 | 0.05375 | 0.0 | 4.36 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.08733 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 398 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872454 -2168.037 -2168.037 2005.0483 909.10762 -548.85306 5654.8904 -2168.037 0 1872500 -2168.1692 -2168.1692 -348.71137 -578.52112 334.44382 -802.05681 -2168.1692 0 1872600 -2168.1776 -2168.1776 78.779658 94.638538 61.456495 80.243939 -2168.1776 0 1872700 -2168.1777 -2168.1777 -0.25908344 -0.9103393 0.37245606 -0.23936709 -2168.1777 0 1872800 -2168.1777 -2168.1777 4.6651034 5.0050141 -1.7547495 10.745046 -2168.1777 0 1872900 -2168.1777 -2168.1777 2.0601994 -0.097020963 0.96182542 5.3157936 -2168.1777 0 1873000 -2168.1777 -2168.1777 0.63379913 0.70733563 0.49399569 0.70006607 -2168.1777 0 1873100 -2168.1777 -2168.1777 -0.089666398 -0.198383 -0.013357086 -0.057259107 -2168.1777 0 1873200 -2168.1777 -2168.1777 0.034987815 0.10227548 -0.065625363 0.068313333 -2168.1777 0 1873300 -2168.1777 -2168.1777 0.055924169 -0.061888553 0.049428385 0.18023267 -2168.1777 0 1873400 -2168.1777 -2168.1777 -0.00023366688 0.0015198291 0.00017674565 -0.0023975754 -2168.1777 0 1873500 -2168.1777 -2168.1777 -0.0001268821 -8.3069736e-05 -0.00013708859 -0.00016048796 -2168.1777 0 1873600 -2168.1777 -2168.1777 2.7153362e-08 8.0536389e-10 4.8743695e-08 3.1911028e-08 -2168.1777 0 1873630 -2168.1777 -2168.1777 7.6783402e-08 1.5930798e-07 -1.9389443e-09 7.2981172e-08 -2168.1777 0 Loop time of 1.77596 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.03696436 -2168.17772218 -2168.17772218 Force two-norm initial, final = 21.9741 7.66732e-10 Force max component initial, final = 21.187 5.97158e-10 Final line search alpha, max atom move = 1 5.97158e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 68.95 Neigh | 0.34176 | 0.34176 | 0.34176 | 0.0 | 19.24 Comm | 0.072255 | 0.072255 | 0.072255 | 0.0 | 4.07 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1362 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 410 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873630 -2166.3537 -2166.3537 2432.0113 596.49919 -313.81557 7013.3502 -2166.3537 0 1873700 -2166.5534 -2166.5534 -189.3948 -366.41387 50.959159 -252.7297 -2166.5534 0 1873800 -2166.5572 -2166.5572 -14.440597 -16.931829 -10.970779 -15.419182 -2166.5572 0 1873900 -2166.5576 -2166.5576 4.5810286 4.1528265 5.4291062 4.1611532 -2166.5576 0 1874000 -2166.5576 -2166.5576 1.8913131 -12.580523 9.4282304 8.8262321 -2166.5576 0 1874100 -2166.5576 -2166.5576 -1.9581887 0.46141405 -4.6881433 -1.647837 -2166.5576 0 1874200 -2166.5576 -2166.5576 0.013248593 0.00089597307 0.0022871069 0.036562699 -2166.5576 0 1874300 -2166.5576 -2166.5576 -0.024587906 -0.027304103 -0.049249463 0.0027898476 -2166.5576 0 1874333 -2166.5576 -2166.5576 0.00030936408 0.00054903075 -2.2956063e-06 0.0003813571 -2166.5576 0 Loop time of 1.17755 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.35371981 -2166.55759173 -2166.55759173 Force two-norm initial, final = 26.913 2.73711e-06 Force max component initial, final = 26.2881 2.05924e-06 Final line search alpha, max atom move = 1 2.05924e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71144 | 0.71144 | 0.71144 | 0.0 | 60.42 Neigh | 0.32956 | 0.32956 | 0.32956 | 0.0 | 27.99 Comm | 0.05256 | 0.05256 | 0.05256 | 0.0 | 4.46 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.08323 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48388 ave 48388 max 48388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48388 Ave neighs/atom = 417.138 Neighbor list builds = 394 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874333 -2164.6532 -2164.6532 2534.3553 258.6608 -143.92674 7488.3318 -2164.6532 0 1874400 -2164.8731 -2164.8731 -153.40446 -344.0759 -119.4561 3.3186225 -2164.8731 0 1874500 -2164.8799 -2164.8799 -37.134832 -177.09294 -54.980401 120.66884 -2164.8799 0 1874600 -2164.8801 -2164.8801 0.98636647 2.5760185 0.66766835 -0.28458741 -2164.8801 0 1874700 -2164.8801 -2164.8801 -5.273943 -11.89854 1.3635223 -5.286811 -2164.8801 0 1874800 -2164.8801 -2164.8801 -1.2937623 0.87192005 -6.1271546 1.3739475 -2164.8801 0 1874900 -2164.8801 -2164.8801 0.16056293 -0.38739403 0.33766398 0.53141885 -2164.8801 0 1875000 -2164.8801 -2164.8801 0.0033573796 -0.0023690814 -0.053378095 0.065819315 -2164.8801 0 1875100 -2164.8801 -2164.8801 -0.015072262 -0.009588756 -0.021753591 -0.013874439 -2164.8801 0 1875200 -2164.8801 -2164.8801 -0.0003807476 -0.00043486613 -0.00031144426 -0.00039593241 -2164.8801 0 1875267 -2164.8801 -2164.8801 -4.5484099e-05 -8.8887709e-05 -0.00015372788 0.00010616329 -2164.8801 0 Loop time of 1.53931 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.65319663 -2164.88013479 -2164.88013479 Force two-norm initial, final = 28.6357 7.79964e-07 Force max component initial, final = 28.0835 5.7684e-07 Final line search alpha, max atom move = 1 5.7684e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94405 | 0.94405 | 0.94405 | 0.0 | 61.33 Neigh | 0.41587 | 0.41587 | 0.41587 | 0.0 | 27.02 Comm | 0.068033 | 0.068033 | 0.068033 | 0.0 | 4.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1103 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48380 ave 48380 max 48380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48380 Ave neighs/atom = 417.069 Neighbor list builds = 497 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875267 -2163.0584 -2163.0584 2445.2325 0.3757154 -42.68687 7378.0087 -2163.0584 0 1875300 -2163.254 -2163.254 -1178.0815 -2179.0315 -918.23926 -436.9738 -2163.254 0 1875400 -2163.2737 -2163.2737 -104.67446 -59.79454 -270.3224 16.093545 -2163.2737 0 1875500 -2163.2746 -2163.2746 0.72554495 7.8545378 -4.4110916 -1.2668113 -2163.2746 0 1875600 -2163.2747 -2163.2747 -5.4895049 -10.099902 -4.432443 -1.9361696 -2163.2747 0 1875700 -2163.2747 -2163.2747 0.34863363 0.16986405 -0.067873394 0.94391022 -2163.2747 0 1875800 -2163.2747 -2163.2747 1.3546215 1.4146061 -0.041669231 2.6909275 -2163.2747 0 1875900 -2163.2747 -2163.2747 0.023305864 0.055652004 0.039273771 -0.025008183 -2163.2747 0 1876000 -2163.2747 -2163.2747 -0.025148345 -0.028661326 -0.016069824 -0.030713887 -2163.2747 0 1876100 -2163.2747 -2163.2747 8.4214975e-06 -1.9339227e-05 -3.6217171e-05 8.082089e-05 -2163.2747 0 1876200 -2163.2747 -2163.2747 1.4314275e-06 -7.1566021e-07 -6.6873051e-06 1.1697248e-05 -2163.2747 0 1876269 -2163.2747 -2163.2747 7.8682405e-08 -2.7009818e-07 5.5509949e-08 4.5063544e-07 -2163.2747 0 Loop time of 1.53771 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.05838486 -2163.27466906 -2163.27466906 Force two-norm initial, final = 28.1945 2.01728e-09 Force max component initial, final = 27.686 1.69091e-09 Final line search alpha, max atom move = 1 1.69091e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 65.92 Neigh | 0.33933 | 0.33933 | 0.33933 | 0.0 | 22.07 Comm | 0.065641 | 0.065641 | 0.065641 | 0.0 | 4.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.06 Other | | 0.118 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 406 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876269 -2161.6248 -2161.6248 2251.429 -146.61789 3.0465933 6897.8583 -2161.6248 0 1876300 -2161.7955 -2161.7955 136.38876 24.764528 60.679848 323.7219 -2161.7955 0 1876400 -2161.8109 -2161.8109 -97.165019 118.49722 -139.88224 -270.11004 -2161.8109 0 1876500 -2161.8115 -2161.8115 -2.5713653 -4.5361858 0.5626035 -3.7405135 -2161.8115 0 1876600 -2161.8115 -2161.8115 0.45417026 -0.39593988 -0.45274552 2.2111962 -2161.8115 0 1876700 -2161.8116 -2161.8116 0.11894578 0.10214146 0.13605461 0.11864125 -2161.8116 0 1876800 -2161.8116 -2161.8116 0.07745921 0.062037716 0.067062834 0.10327708 -2161.8116 0 1876900 -2161.8116 -2161.8116 0.033194916 -0.024055706 0.030105619 0.093534837 -2161.8116 0 1877000 -2161.8116 -2161.8116 -0.044127335 -0.05224912 -0.053772812 -0.026360074 -2161.8116 0 1877100 -2161.8116 -2161.8116 -4.388717e-05 -6.652733e-06 0.00032820682 -0.0004532156 -2161.8116 0 1877200 -2161.8116 -2161.8116 -1.5572958e-06 -2.6614969e-06 -1.7693747e-06 -2.4101577e-07 -2161.8116 0 1877300 -2161.8116 -2161.8116 -1.0485417e-08 1.7275189e-08 -3.5633699e-08 -1.309774e-08 -2161.8116 0 1877354 -2161.8116 -2161.8116 1.8925087e-08 3.8368466e-08 5.9659355e-08 -4.1252559e-08 -2161.8116 0 Loop time of 1.61309 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.62480731 -2161.81155806 -2161.81155806 Force two-norm initial, final = 26.3639 3.21796e-10 Force max component initial, final = 25.8994 2.24115e-10 Final line search alpha, max atom move = 1 2.24115e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 68.00 Neigh | 0.31988 | 0.31988 | 0.31988 | 0.0 | 19.83 Comm | 0.06778 | 0.06778 | 0.06778 | 0.0 | 4.20 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.1273 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 385 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877354 -2160.3735 -2160.3735 2015.5996 -224.61813 36.252307 6235.1645 -2160.3735 0 1877400 -2160.517 -2160.517 301.22515 66.685203 713.9524 123.03785 -2160.517 0 1877500 -2160.5241 -2160.5241 22.138414 45.500967 2.9955502 17.918724 -2160.5241 0 1877600 -2160.5243 -2160.5243 -13.59055 -13.568539 -17.156571 -10.04654 -2160.5243 0 1877700 -2160.5243 -2160.5243 -2.1879507 -2.3975421 -6.4734057 2.3070955 -2160.5243 0 1877800 -2160.5243 -2160.5243 -0.12258204 -0.33514486 0.25307201 -0.28567328 -2160.5243 0 1877900 -2160.5243 -2160.5243 -1.1943101 4.2232357 2.1160218 -9.9221877 -2160.5243 0 1877971 -2160.5243 -2160.5243 0.10599624 -0.05976811 0.14333323 0.2344236 -2160.5243 0 Loop time of 1.08334 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.37348026 -2160.52432961 -2160.52432961 Force two-norm initial, final = 23.8364 0.00110104 Force max component initial, final = 23.4244 0.000880672 Final line search alpha, max atom move = 1 0.000880672 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62308 | 0.62308 | 0.62308 | 0.0 | 57.51 Neigh | 0.3367 | 0.3367 | 0.3367 | 0.0 | 31.08 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 4.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.07331 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 404 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877971 -2159.3103 -2159.3103 1708.9847 -295.9558 60.034716 5362.8752 -2159.3103 0 1878000 -2159.4119 -2159.4119 98.670569 187.38785 -270.77356 379.39742 -2159.4119 0 1878100 -2159.4227 -2159.4227 27.557679 65.250677 -175.60684 193.0292 -2159.4227 0 1878200 -2159.4235 -2159.4235 -0.47084778 -4.0216934 3.3439954 -0.73484537 -2159.4235 0 1878300 -2159.4236 -2159.4236 -1.3197671 -0.59203987 0.27197016 -3.6392316 -2159.4236 0 1878400 -2159.4236 -2159.4236 0.50650939 0.1669502 0.59300853 0.75956943 -2159.4236 0 1878500 -2159.4236 -2159.4236 0.40938717 0.27792757 0.54838689 0.40184706 -2159.4236 0 1878600 -2159.4236 -2159.4236 0.22858106 -0.036902903 0.63512109 0.087524986 -2159.4236 0 1878700 -2159.4236 -2159.4236 -0.0047578983 -0.006508037 -0.0044659736 -0.0032996843 -2159.4236 0 1878771 -2159.4236 -2159.4236 0.0032580277 0.0029703079 0.0039823198 0.0028214552 -2159.4236 0 Loop time of 1.26609 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.31032151 -2159.42356433 -2159.42356433 Force two-norm initial, final = 20.5266 2.15585e-05 Force max component initial, final = 20.1579 1.49748e-05 Final line search alpha, max atom move = 1 1.49748e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8089 | 0.8089 | 0.8089 | 0.0 | 63.89 Neigh | 0.30665 | 0.30665 | 0.30665 | 0.0 | 24.22 Comm | 0.055074 | 0.055074 | 0.055074 | 0.0 | 4.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.06 Other | | 0.09456 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 370 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878771 -2158.4254 -2158.4254 1417.3578 -316.21351 64.935545 4503.3514 -2158.4254 0 1878800 -2158.4999 -2158.4999 -781.31082 -574.50705 -763.07578 -1006.3496 -2158.4999 0 1878900 -2158.5059 -2158.5059 -12.569957 -5.4544836 -36.61349 4.3581023 -2158.5059 0 1879000 -2158.506 -2158.506 6.0450924 5.5395578 18.240575 -5.644856 -2158.506 0 1879100 -2158.506 -2158.506 0.98062864 4.5469163 -2.2712351 0.66620476 -2158.506 0 1879200 -2158.5061 -2158.5061 0.90739796 1.1690232 0.71094614 0.8422245 -2158.5061 0 1879300 -2158.5061 -2158.5061 0.1659509 0.2414652 -0.077935298 0.33432281 -2158.5061 0 1879400 -2158.5061 -2158.5061 0.07467772 -0.066644986 0.25930387 0.031374269 -2158.5061 0 1879500 -2158.5061 -2158.5061 -0.026570545 -0.035542175 -0.050738887 0.0065694276 -2158.5061 0 1879597 -2158.5061 -2158.5061 0.012345027 0.0058710874 0.016547129 0.014616865 -2158.5061 0 Loop time of 1.31602 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.42538827 -2158.50605161 -2158.50605161 Force two-norm initial, final = 17.2552 8.65611e-05 Force max component initial, final = 16.9349 6.22477e-05 Final line search alpha, max atom move = 1 6.22477e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83264 | 0.83264 | 0.83264 | 0.0 | 63.27 Neigh | 0.32907 | 0.32907 | 0.32907 | 0.0 | 25.01 Comm | 0.05704 | 0.05704 | 0.05704 | 0.0 | 4.33 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.09633 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 396 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879597 -2157.7115 -2157.7115 1148.8447 -278.58474 60.147683 3664.9712 -2157.7115 0 1879600 -2157.7153 -2157.7153 654.74983 373.24919 303.55007 1287.4502 -2157.7153 0 1879700 -2157.7648 -2157.7648 -7.7545441 -4.5122512 -0.78655595 -17.964825 -2157.7648 0 1879800 -2157.7654 -2157.7654 1.1049971 0.49835916 1.5772178 1.2394144 -2157.7654 0 1879900 -2157.7654 -2157.7654 8.4284158 25.810018 6.6730553 -7.1978254 -2157.7654 0 1880000 -2157.7654 -2157.7654 -0.1847278 -0.35042664 -0.13743613 -0.066320617 -2157.7654 0 1880100 -2157.7654 -2157.7654 -0.16662892 -0.23871125 -0.28081932 0.019643812 -2157.7654 0 1880200 -2157.7654 -2157.7654 -0.0021640578 0.0006128151 -0.0043845298 -0.0027204587 -2157.7654 0 1880300 -2157.7654 -2157.7654 -0.00049496087 -0.0011502684 -0.0011472786 0.0008126644 -2157.7654 0 1880342 -2157.7654 -2157.7654 -9.5382492e-05 0.0019757936 0.00044229739 -0.0027042385 -2157.7654 0 Loop time of 1.15411 on 1 procs for 745 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 = -2157.71146344 -2157.76543448 -2157.76543448 Force two-norm initial, final = 14.0489 1.28777e-05 Force max component initial, final = 13.7877 1.01734e-05 Final line search alpha, max atom move = 1 1.01734e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75058 | 0.75058 | 0.75058 | 0.0 | 65.03 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 23.10 Comm | 0.049277 | 0.049277 | 0.049277 | 0.0 | 4.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.08677 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 322 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880342 -2157.1611 -2157.1611 841.05183 -282.54797 14.430561 2791.2729 -2157.1611 0 1880400 -2157.1921 -2157.1921 79.65962 -109.85614 224.92003 123.91497 -2157.1921 0 1880500 -2157.1933 -2157.1933 2.1109849 10.140817 -22.241991 18.434129 -2157.1933 0 1880600 -2157.1934 -2157.1934 -3.1071645 -3.9777657 -0.99642684 -4.3473009 -2157.1934 0 1880700 -2157.1934 -2157.1934 0.032677134 -2.0710363 1.3851245 0.78394325 -2157.1934 0 1880800 -2157.1934 -2157.1934 0.022999307 -0.035578695 -0.0066047818 0.1111814 -2157.1934 0 1880900 -2157.1934 -2157.1934 0.13554939 -0.65826258 0.31172164 0.7531891 -2157.1934 0 1881000 -2157.1934 -2157.1934 0.011159346 0.023062733 -0.0044502115 0.014865516 -2157.1934 0 1881069 -2157.1934 -2157.1934 -8.8243408e-05 3.9598941e-05 -4.2358757e-05 -0.00026197041 -2157.1934 0 Loop time of 1.16349 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.1611439 -2157.19336276 -2157.19336276 Force two-norm initial, final = 10.7264 1.68966e-05 Force max component initial, final = 10.5043 3.14375e-06 Final line search alpha, max atom move = 1 3.14375e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73633 | 0.73633 | 0.73633 | 0.0 | 63.29 Neigh | 0.29032 | 0.29032 | 0.29032 | 0.0 | 24.95 Comm | 0.050386 | 0.050386 | 0.050386 | 0.0 | 4.33 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.0856 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 350 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881069 -2156.7666 -2156.7666 621.19651 -175.73417 21.28573 2018.038 -2156.7666 0 1881100 -2156.7822 -2156.7822 -27.656929 -72.414548 17.194337 -27.750576 -2156.7822 0 1881200 -2156.7834 -2156.7834 -9.1147863 1.4591165 -35.350469 6.5469939 -2156.7834 0 1881300 -2156.7834 -2156.7834 1.0774068 2.3026159 -0.71748307 1.6470876 -2156.7834 0 1881400 -2156.7835 -2156.7835 -0.44665036 -0.59520502 -0.14621565 -0.5985304 -2156.7835 0 1881500 -2156.7835 -2156.7835 -0.14198778 -0.28008341 -0.17250073 0.0266208 -2156.7835 0 1881600 -2156.7835 -2156.7835 -0.036675164 0.012191833 -0.099750129 -0.022467195 -2156.7835 0 1881700 -2156.7835 -2156.7835 -0.014030753 -0.015385368 -0.020043893 -0.006662999 -2156.7835 0 1881800 -2156.7835 -2156.7835 -1.6079556e-06 3.2007457e-06 4.518806e-06 -1.2543419e-05 -2156.7835 0 1881846 -2156.7835 -2156.7835 -3.9500202e-07 -3.918675e-07 -3.6575776e-07 -4.2738079e-07 -2156.7835 0 Loop time of 1.13485 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.76656346 -2156.78345097 -2156.78345097 Force two-norm initial, final = 7.7441 3.36405e-09 Force max component initial, final = 7.59633 1.60876e-09 Final line search alpha, max atom move = 1 1.60876e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78927 | 0.78927 | 0.78927 | 0.0 | 69.55 Neigh | 0.20644 | 0.20644 | 0.20644 | 0.0 | 18.19 Comm | 0.047145 | 0.047145 | 0.047145 | 0.0 | 4.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.0911 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 247 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881846 -2156.5218 -2156.5218 380.84642 -126.81349 20.650009 1248.7027 -2156.5218 0 1881900 -2156.5281 -2156.5281 20.621786 54.886512 -4.1727565 11.151603 -2156.5281 0 1882000 -2156.5284 -2156.5284 -1.6693844 17.55702 -34.784313 12.21914 -2156.5284 0 1882100 -2156.5284 -2156.5284 0.28184229 0.63062987 0.15604308 0.058853914 -2156.5284 0 1882200 -2156.5284 -2156.5284 -2.1416776 -2.764438 -3.3457811 -0.31481383 -2156.5284 0 1882300 -2156.5284 -2156.5284 -0.016336025 0.026380145 0.10637646 -0.18176468 -2156.5284 0 1882400 -2156.5284 -2156.5284 0.029371384 -0.035607153 0.063839562 0.059881742 -2156.5284 0 1882500 -2156.5284 -2156.5284 -0.025478038 0.026210127 -0.057379841 -0.045264401 -2156.5284 0 1882600 -2156.5284 -2156.5284 0.00073529452 -0.00010116026 0.00068879117 0.0016182527 -2156.5284 0 1882700 -2156.5284 -2156.5284 1.7244992e-05 4.0191485e-05 6.4571812e-06 5.0863092e-06 -2156.5284 0 1882800 -2156.5284 -2156.5284 4.3369652e-09 2.1392521e-08 -1.1671523e-07 1.0833361e-07 -2156.5284 0 1882900 -2156.5284 -2156.5284 2.75619e-08 -3.6090074e-08 9.5049513e-08 2.3726263e-08 -2156.5284 0 1882940 -2156.5284 -2156.5284 -9.4591933e-09 -5.9906786e-09 -1.3426973e-08 -8.959928e-09 -2156.5284 0 Loop time of 1.52318 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.52182418 -2156.528382 -2156.528382 Force two-norm initial, final = 4.79836 6.72362e-11 Force max component initial, final = 4.70128 5.0557e-11 Final line search alpha, max atom move = 1 5.0557e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 72.73 Neigh | 0.22424 | 0.22424 | 0.22424 | 0.0 | 14.72 Comm | 0.061824 | 0.061824 | 0.061824 | 0.0 | 4.06 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.1281 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 268 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882940 -2156.4243 -2156.4243 154.26491 -40.402043 15.814425 487.38235 -2156.4243 0 1883000 -2156.4253 -2156.4253 2.4319104 2.2837376 3.3029064 1.7090871 -2156.4253 0 1883100 -2156.4254 -2156.4254 -0.98878373 -0.15794147 -1.3919513 -1.4164584 -2156.4254 0 1883190 -2156.4254 -2156.4254 -0.051467768 -0.36641977 0.28693247 -0.074916002 -2156.4254 0 Loop time of 0.444208 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.42431222 -2156.42537066 -2156.42537066 Force two-norm initial, final = 1.87214 0.00185262 Force max component initial, final = 1.83518 0.00137978 Final line search alpha, max atom move = 1 0.00137978 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25252 | 0.25252 | 0.25252 | 0.0 | 56.85 Neigh | 0.14105 | 0.14105 | 0.14105 | 0.0 | 31.75 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 4.62 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.05 Other | | 0.02984 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883190 -2156.4732 -2156.4732 -46.545131 53.097509 5.3012185 -198.03412 -2156.4732 0 1883200 -2156.4733 -2156.4733 -76.312522 -21.395453 -12.494189 -195.04792 -2156.4733 0 1883300 -2156.4734 -2156.4734 -23.23439 -21.531728 -19.014721 -29.156722 -2156.4734 0 1883400 -2156.4734 -2156.4734 0.0021714386 -0.035492618 0.0071530144 0.034853919 -2156.4734 0 1883500 -2156.4734 -2156.4734 -0.026482326 0.024851552 -0.098537332 -0.0057611984 -2156.4734 0 1883600 -2156.4734 -2156.4734 0.003982225 -0.014055905 0.069611211 -0.043608631 -2156.4734 0 1883700 -2156.4734 -2156.4734 1.0017208e-05 0.00017338904 -4.4069811e-05 -9.9267602e-05 -2156.4734 0 1883800 -2156.4734 -2156.4734 3.015047e-06 -3.6758853e-06 7.4119858e-06 5.3090405e-06 -2156.4734 0 1883811 -2156.4734 -2156.4734 -3.433625e-07 -3.9886275e-07 -4.8257583e-07 -1.4864891e-07 -2156.4734 0 Loop time of 0.853687 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.47315606 -2156.47335428 -2156.47335428 Force two-norm initial, final = 0.785967 3.48763e-09 Force max component initial, final = 0.745709 1.81714e-09 Final line search alpha, max atom move = 1 1.81714e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63038 | 0.63038 | 0.63038 | 0.0 | 73.84 Neigh | 0.11545 | 0.11545 | 0.11545 | 0.0 | 13.52 Comm | 0.034256 | 0.034256 | 0.034256 | 0.0 | 4.01 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.07 Other | | 0.0729 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883811 -2156.6678 -2156.6678 -297.28774 68.306697 -25.71568 -934.45423 -2156.6678 0 1883900 -2156.6716 -2156.6716 61.808936 55.894415 67.361221 62.171172 -2156.6716 0 1884000 -2156.6717 -2156.6717 1.416228 4.2834437 0.58643854 -0.62119828 -2156.6717 0 1884100 -2156.6717 -2156.6717 -2.2690088 0.42602075 -3.2362575 -3.9967896 -2156.6717 0 1884200 -2156.6717 -2156.6717 0.021855562 0.010295751 0.019566701 0.035704234 -2156.6717 0 1884300 -2156.6717 -2156.6717 0.017981441 0.028871178 0.0044363119 0.020636833 -2156.6717 0 1884400 -2156.6717 -2156.6717 0.026706132 0.011247219 0.052775737 0.016095441 -2156.6717 0 1884500 -2156.6717 -2156.6717 0.0011588444 0.0017280914 0.00038557774 0.0013628639 -2156.6717 0 1884600 -2156.6717 -2156.6717 -1.1857752e-05 -1.7552507e-05 -5.7080008e-06 -1.231275e-05 -2156.6717 0 1884700 -2156.6717 -2156.6717 -2.0846739e-07 -1.550857e-07 -2.2450049e-07 -2.4581597e-07 -2156.6717 0 1884774 -2156.6717 -2156.6717 1.2129946e-08 1.1937709e-08 8.0719146e-09 1.6380214e-08 -2156.6717 0 Loop time of 1.35814 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.66784736 -2156.67171555 -2156.67171555 Force two-norm initial, final = 3.58318 1.1719e-10 Force max component initial, final = 3.51868 6.16793e-11 Final line search alpha, max atom move = 1 6.16793e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97622 | 0.97622 | 0.97622 | 0.0 | 71.88 Neigh | 0.21228 | 0.21228 | 0.21228 | 0.0 | 15.63 Comm | 0.055487 | 0.055487 | 0.055487 | 0.0 | 4.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1131 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 258 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884774 -2157.0111 -2157.0111 -498.23175 154.21067 -25.326141 -1623.5798 -2157.0111 0 1884800 -2157.0212 -2157.0212 48.233385 55.00935 84.312262 5.378542 -2157.0212 0 1884900 -2157.0229 -2157.0229 -24.418869 20.791467 -18.650904 -75.397171 -2157.0229 0 1885000 -2157.023 -2157.023 -0.92842421 0.12016194 1.4420179 -4.3474525 -2157.023 0 1885100 -2157.023 -2157.023 -0.17268961 -0.30410032 -0.14448803 -0.069480481 -2157.023 0 1885200 -2157.023 -2157.023 -0.069585573 -0.49688847 0.3127298 -0.024598055 -2157.023 0 1885279 -2157.023 -2157.023 -0.025239715 -0.030598911 -0.030760704 -0.014359531 -2157.023 0 Loop time of 0.862377 on 1 procs for 505 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 = -2157.01105008 -2157.02296654 -2157.02296654 Force two-norm initial, final = 6.23507 0.000197313 Force max component initial, final = 6.113 0.000115801 Final line search alpha, max atom move = 1 0.000115801 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50931 | 0.50931 | 0.50931 | 0.0 | 59.06 Neigh | 0.25452 | 0.25452 | 0.25452 | 0.0 | 29.51 Comm | 0.038727 | 0.038727 | 0.038727 | 0.0 | 4.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.05 Other | | 0.05925 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 310 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885279 -2157.5084 -2157.5084 -707.59837 190.97441 -15.508041 -2298.2615 -2157.5084 0 1885300 -2157.5281 -2157.5281 -125.96086 -133.38192 -341.74134 97.240701 -2157.5281 0 1885400 -2157.5324 -2157.5324 16.210544 1.7965574 30.606209 16.228865 -2157.5324 0 1885500 -2157.5328 -2157.5328 6.3202102 5.2247468 -1.2600981 14.995982 -2157.5328 0 1885600 -2157.5328 -2157.5328 1.1122912 4.0393786 -1.9232911 1.220786 -2157.5328 0 1885700 -2157.5328 -2157.5328 -0.6123373 -0.16009804 0.22369059 -1.9006044 -2157.5328 0 1885800 -2157.5328 -2157.5328 -0.057511559 -0.085794454 -0.06128118 -0.025459043 -2157.5328 0 1885900 -2157.5328 -2157.5328 -0.1548569 -0.18788451 -0.34378907 0.067102879 -2157.5328 0 1885970 -2157.5328 -2157.5328 0.080747145 0.092555693 0.047392385 0.10229336 -2157.5328 0 Loop time of 1.13306 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.50838157 -2157.53281294 -2157.53281294 Force two-norm initial, final = 8.81644 0.000615551 Force max component initial, final = 8.65187 0.000385085 Final line search alpha, max atom move = 1 0.000385085 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69995 | 0.69995 | 0.69995 | 0.0 | 61.78 Neigh | 0.30156 | 0.30156 | 0.30156 | 0.0 | 26.61 Comm | 0.049897 | 0.049897 | 0.049897 | 0.0 | 4.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.08093 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 368 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885970 -2158.1667 -2158.1667 -926.1007 233.61957 -52.511473 -2959.4102 -2158.1667 0 1886000 -2158.2039 -2158.2039 125.90721 268.55498 -342.20905 451.37571 -2158.2039 0 1886100 -2158.2083 -2158.2083 1.0723921 -5.3851163 12.951561 -4.3492688 -2158.2083 0 1886200 -2158.2083 -2158.2083 4.8955488 0.86910672 8.5843226 5.2332171 -2158.2083 0 1886300 -2158.2083 -2158.2083 -0.15927833 -0.0353587 0.17209047 -0.61456677 -2158.2083 0 1886400 -2158.2083 -2158.2083 -0.16657558 -0.0065142759 -0.16661132 -0.32660116 -2158.2083 0 1886494 -2158.2083 -2158.2083 0.038701419 0.038743698 0.03931953 0.03804103 -2158.2083 0 Loop time of 0.882294 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.16666163 -2158.20834071 -2158.20834071 Force two-norm initial, final = 11.3507 0.000286637 Force max component initial, final = 11.1382 0.000147945 Final line search alpha, max atom move = 1 0.000147945 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52697 | 0.52697 | 0.52697 | 0.0 | 59.73 Neigh | 0.25363 | 0.25363 | 0.25363 | 0.0 | 28.75 Comm | 0.039578 | 0.039578 | 0.039578 | 0.0 | 4.49 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.05 Other | | 0.06154 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 309 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886494 -2158.9944 -2158.9944 -1135.9848 254.63592 -51.81974 -3610.7706 -2158.9944 0 1886500 -2159.036 -2159.036 202.09184 460.71356 382.25683 -236.69487 -2159.036 0 1886600 -2159.0568 -2159.0568 -196.75033 -185.17938 -24.687186 -380.38442 -2159.0568 0 1886700 -2159.0576 -2159.0576 -3.7591843 0.75404872 -14.564452 2.5328503 -2159.0576 0 1886800 -2159.0576 -2159.0576 1.2745613 2.4561633 -2.8978079 4.2653287 -2159.0576 0 1886900 -2159.0576 -2159.0576 0.63307146 -4.1346376 9.6647464 -3.6308944 -2159.0576 0 1887000 -2159.0576 -2159.0576 -0.41827276 -0.40590745 -0.40703475 -0.44187607 -2159.0576 0 1887100 -2159.0576 -2159.0576 -0.17869721 0.85396433 -1.2306093 -0.1594467 -2159.0576 0 1887200 -2159.0576 -2159.0576 -0.26003482 -0.26234864 -0.36635584 -0.15139999 -2159.0576 0 1887300 -2159.0576 -2159.0576 0.10950382 0.070249949 0.25905262 -0.00079111853 -2159.0576 0 1887400 -2159.0576 -2159.0576 0.020397799 0.010876464 -0.00021153348 0.050528468 -2159.0576 0 1887500 -2159.0576 -2159.0576 0.034963338 -0.0137804 -0.0054520557 0.12412247 -2159.0576 0 1887600 -2159.0576 -2159.0576 0.0019868423 0.011137925 0.0097662522 -0.01494365 -2159.0576 0 1887700 -2159.0576 -2159.0576 5.3695034e-05 6.7429335e-05 4.5901783e-05 4.7753984e-05 -2159.0576 0 1887800 -2159.0576 -2159.0576 1.1739352e-05 1.159716e-05 6.6009676e-06 1.7019928e-05 -2159.0576 0 1887813 -2159.0576 -2159.0576 -4.534696e-07 -1.3994961e-06 -4.8685691e-06 4.9076564e-06 -2159.0576 0 Loop time of 1.89302 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.99435685 -2159.05759746 -2159.05759746 Force two-norm initial, final = 13.8389 2.78752e-08 Force max component initial, final = 13.5855 1.84651e-08 Final line search alpha, max atom move = 1 1.84651e-08 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 70.49 Neigh | 0.32416 | 0.32416 | 0.32416 | 0.0 | 17.12 Comm | 0.078353 | 0.078353 | 0.078353 | 0.0 | 4.14 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.06 Other | | 0.1546 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 391 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887813 -2159.9981 -2159.9981 -1357.8965 243.1085 -52.981614 -4263.8164 -2159.9981 0 1887900 -2160.0856 -2160.0856 34.047461 33.450833 26.399368 42.29218 -2160.0856 0 1888000 -2160.0875 -2160.0875 0.61798086 13.38641 -22.497399 10.964931 -2160.0875 0 1888100 -2160.0877 -2160.0877 0.41290687 0.46966157 0.13444252 0.63461654 -2160.0877 0 1888200 -2160.0877 -2160.0877 -6.9880606 -5.1833053 -7.4993075 -8.2815689 -2160.0877 0 1888300 -2160.0877 -2160.0877 2.1686888 1.9351538 2.319226 2.2516867 -2160.0877 0 1888400 -2160.0877 -2160.0877 0.20661779 0.30064566 0.40794292 -0.088735196 -2160.0877 0 1888500 -2160.0877 -2160.0877 -0.01716985 0.11589866 -0.23657582 0.069167613 -2160.0877 0 1888600 -2160.0877 -2160.0877 0.045755804 0.064668991 0.033532311 0.039066109 -2160.0877 0 1888700 -2160.0877 -2160.0877 1.4263759e-07 5.0196121e-06 -6.8858514e-06 2.2941521e-06 -2160.0877 0 1888800 -2160.0877 -2160.0877 8.6253113e-07 7.2764741e-07 1.0633492e-06 7.9659675e-07 -2160.0877 0 1888832 -2160.0877 -2160.0877 4.482416e-08 1.9166858e-08 2.2389304e-08 9.2916319e-08 -2160.0877 0 Loop time of 1.54998 on 1 procs for 1019 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.99810789 -2160.08768381 -2160.08768381 Force two-norm initial, final = 16.324 3.71955e-10 Force max component initial, final = 16.0367 3.4947e-10 Final line search alpha, max atom move = 1 3.4947e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 66.52 Neigh | 0.33129 | 0.33129 | 0.33129 | 0.0 | 21.37 Comm | 0.066251 | 0.066251 | 0.066251 | 0.0 | 4.27 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.1204 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 400 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888832 -2161.1831 -2161.1831 -1574.0545 210.69716 -67.727882 -4865.1328 -2161.1831 0 1888900 -2161.2986 -2161.2986 -246.39349 -718.77434 242.54489 -262.95102 -2161.2986 0 1889000 -2161.3022 -2161.3022 -46.338219 -19.993102 -40.436542 -78.585014 -2161.3022 0 1889100 -2161.3024 -2161.3024 1.7325517 -2.0404796 3.2598583 3.9782764 -2161.3024 0 1889200 -2161.3025 -2161.3025 -2.3008412 -1.2243421 0.070909307 -5.7490907 -2161.3025 0 1889300 -2161.3025 -2161.3025 -11.770435 -5.5309461 -20.444628 -9.3357307 -2161.3025 0 1889400 -2161.3025 -2161.3025 0.17279998 0.094837723 0.0061208986 0.41744132 -2161.3025 0 1889500 -2161.3025 -2161.3025 0.10998699 0.14561818 -0.041210272 0.22555306 -2161.3025 0 1889600 -2161.3025 -2161.3025 -0.090720282 -0.066188632 -0.050166908 -0.15580531 -2161.3025 0 1889700 -2161.3025 -2161.3025 0.0012752098 -0.016468144 0.010749727 0.0095440465 -2161.3025 0 1889800 -2161.3025 -2161.3025 -0.00039268379 -0.00062156148 0.0015305928 -0.0020870827 -2161.3025 0 1889900 -2161.3025 -2161.3025 0.0011332399 0.00098664415 0.0009076608 0.0015054148 -2161.3025 0 1890000 -2161.3025 -2161.3025 5.2285267e-06 6.3290558e-06 6.0762534e-06 3.2802711e-06 -2161.3025 0 1890100 -2161.3025 -2161.3025 2.6936497e-07 9.5442662e-07 2.4897638e-07 -3.9530807e-07 -2161.3025 0 1890165 -2161.3025 -2161.3025 3.8766035e-08 3.2458936e-07 -2.5276533e-07 4.4474082e-08 -2161.3025 0 Loop time of 1.96805 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.18314808 -2161.30246746 -2161.30246746 Force two-norm initial, final = 18.6119 1.5801e-09 Force max component initial, final = 18.2903 1.21959e-09 Final line search alpha, max atom move = 1 1.21959e-09 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 68.62 Neigh | 0.37735 | 0.37735 | 0.37735 | 0.0 | 19.17 Comm | 0.082447 | 0.082447 | 0.082447 | 0.0 | 4.19 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1564 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 456 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890165 -2162.5487 -2162.5487 -1766.6001 150.2664 -23.61393 -5426.4527 -2162.5487 0 1890200 -2162.6867 -2162.6867 -103.93215 -320.52941 -84.614198 93.347173 -2162.6867 0 1890300 -2162.6983 -2162.6983 9.5531024 -30.340716 38.287409 20.712614 -2162.6983 0 1890400 -2162.699 -2162.699 -37.63897 -79.933729 -23.637583 -9.3455972 -2162.699 0 1890500 -2162.699 -2162.699 2.4673633 4.9723994 -1.0578219 3.4875123 -2162.699 0 1890600 -2162.6991 -2162.6991 -1.1649278 -1.9250151 -1.0704992 -0.49926902 -2162.6991 0 1890700 -2162.6991 -2162.6991 0.3339411 0.043296435 1.9466701 -0.98814321 -2162.6991 0 1890800 -2162.6991 -2162.6991 -0.10216037 -0.19447051 -0.54808122 0.43607062 -2162.6991 0 1890900 -2162.6991 -2162.6991 -0.020323148 -0.12087566 0.034305928 0.025600286 -2162.6991 0 1890911 -2162.6991 -2162.6991 0.0067167068 -0.045997653 0.051494186 0.014653587 -2162.6991 0 Loop time of 1.3007 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.54872206 -2162.69905405 -2162.69905405 Force two-norm initial, final = 20.7402 0.000311161 Force max component initial, final = 20.3904 0.000193399 Final line search alpha, max atom move = 1 0.000193399 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75138 | 0.75138 | 0.75138 | 0.0 | 57.77 Neigh | 0.3993 | 0.3993 | 0.3993 | 0.0 | 30.70 Comm | 0.060315 | 0.060315 | 0.060315 | 0.0 | 4.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.08885 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48220 ave 48220 max 48220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48220 Ave neighs/atom = 415.69 Neighbor list builds = 486 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890911 -2164.0766 -2164.0766 -1916.432 46.407642 3.7686596 -5799.4723 -2164.0766 0 1891000 -2164.2513 -2164.2513 -8.5071115 -18.845464 -27.421083 20.745213 -2164.2513 0 1891100 -2164.2542 -2164.2542 -0.71117842 -3.4776554 0.49611584 0.84800429 -2164.2542 0 1891200 -2164.2542 -2164.2542 0.49147587 -10.041505 7.9164399 3.5994924 -2164.2542 0 1891300 -2164.2542 -2164.2542 -0.50240563 -0.374046 -0.44820013 -0.68497075 -2164.2542 0 1891400 -2164.2542 -2164.2542 -0.42269864 -0.63329875 0.38438076 -1.0191779 -2164.2542 0 1891500 -2164.2542 -2164.2542 -0.51527589 -0.097531172 -0.83662543 -0.61167106 -2164.2542 0 1891600 -2164.2542 -2164.2542 -0.13852698 -0.20300825 -0.076164835 -0.13640785 -2164.2542 0 1891641 -2164.2542 -2164.2542 -0.0021710528 0.029190215 -0.035645682 -5.769057e-05 -2164.2542 0 Loop time of 1.24547 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 = -2164.07658726 -2164.25422758 -2164.25422758 Force two-norm initial, final = 22.1603 0.000173794 Force max component initial, final = 21.78 0.000133798 Final line search alpha, max atom move = 1 0.000133798 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73697 | 0.73697 | 0.73697 | 0.0 | 59.17 Neigh | 0.3636 | 0.3636 | 0.3636 | 0.0 | 29.19 Comm | 0.056881 | 0.056881 | 0.056881 | 0.0 | 4.57 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.08722 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 442 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891641 -2165.7189 -2165.7189 -2001.5253 -133.03677 94.196508 -5965.7356 -2165.7189 0 1891700 -2165.9059 -2165.9059 -82.533135 -41.896175 -258.59787 52.894641 -2165.9059 0 1891800 -2165.9113 -2165.9113 -18.134844 35.280438 -92.479173 2.7942027 -2165.9113 0 1891900 -2165.9114 -2165.9114 -0.75152654 -1.1670163 -2.3644106 1.2768473 -2165.9114 0 1892000 -2165.9114 -2165.9114 2.7897362 -1.0851012 5.1256581 4.3286518 -2165.9114 0 1892100 -2165.9114 -2165.9114 0.025367866 0.063990887 0.043274189 -0.031161479 -2165.9114 0 1892200 -2165.9114 -2165.9114 -0.054827082 -0.027726902 -0.00836794 -0.1283864 -2165.9114 0 1892300 -2165.9114 -2165.9114 -0.0021478673 0.0053599072 0.010854183 -0.022657693 -2165.9114 0 1892400 -2165.9114 -2165.9114 -0.0010452281 -0.0014262292 -0.001028844 -0.00068061112 -2165.9114 0 1892401 -2165.9114 -2165.9114 0.00095127752 0.0041557224 0.0019287439 -0.0032306337 -2165.9114 0 Loop time of 1.18631 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.71890797 -2165.91142188 -2165.91142188 Force two-norm initial, final = 22.8046 2.28511e-05 Force max component initial, final = 22.3913 1.55867e-05 Final line search alpha, max atom move = 1 1.55867e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76794 | 0.76794 | 0.76794 | 0.0 | 64.73 Neigh | 0.27743 | 0.27743 | 0.27743 | 0.0 | 23.39 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 4.31 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.08895 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 339 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892401 -2167.3801 -2167.3801 -1991.6025 -368.62454 201.30317 -5807.486 -2167.3801 0 1892500 -2167.5615 -2167.5615 -73.670894 -44.100931 93.406542 -270.31829 -2167.5615 0 1892600 -2167.5655 -2167.5655 -0.86683017 0.15481237 -1.0849312 -1.6703716 -2167.5655 0 1892700 -2167.5656 -2167.5656 -7.5065054 -32.778484 -3.7679112 14.026879 -2167.5656 0 1892800 -2167.5656 -2167.5656 0.40525951 3.0816793 1.1968871 -3.0627878 -2167.5656 0 1892900 -2167.5656 -2167.5656 1.658949 2.4248761 0.57525787 1.9767131 -2167.5656 0 1893000 -2167.5656 -2167.5656 0.033189557 -0.0068374199 0.073245243 0.033160847 -2167.5656 0 1893100 -2167.5656 -2167.5656 0.032127543 0.047956529 0.00018810952 0.048237992 -2167.5656 0 1893200 -2167.5656 -2167.5656 0.00042427184 -0.0049954962 -0.0039753601 0.010243672 -2167.5656 0 1893216 -2167.5656 -2167.5656 0.00084222368 -0.00082856029 0.0035706002 -0.00021536889 -2167.5656 0 Loop time of 1.25559 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.38005747 -2167.56557728 -2167.56557728 Force two-norm initial, final = 22.2472 1.37839e-05 Force max component initial, final = 21.7845 1.33865e-05 Final line search alpha, max atom move = 1 1.33865e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82179 | 0.82179 | 0.82179 | 0.0 | 65.45 Neigh | 0.284 | 0.284 | 0.284 | 0.0 | 22.62 Comm | 0.053822 | 0.053822 | 0.053822 | 0.0 | 4.29 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.06 Other | | 0.09508 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48340 ave 48340 max 48340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48340 Ave neighs/atom = 416.724 Neighbor list builds = 348 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893216 -2168.9072 -2168.9072 -1813.6186 -638.93638 382.5768 -5184.4962 -2168.9072 0 1893300 -2169.0501 -2169.0501 -269.73822 -208.75282 -190.94936 -409.51249 -2169.0501 0 1893400 -2169.0538 -2169.0538 -8.7257008 -11.02835 7.4007248 -22.549477 -2169.0538 0 1893500 -2169.0539 -2169.0539 0.98144105 2.6856201 0.48544606 -0.226743 -2169.0539 0 1893600 -2169.0539 -2169.0539 0.21712885 0.099938153 4.3996057 -3.8481573 -2169.0539 0 1893700 -2169.0539 -2169.0539 -2.040261 -1.5538478 -4.7566281 0.18969295 -2169.0539 0 1893800 -2169.0539 -2169.0539 0.17275566 0.22865828 1.1988981 -0.90928942 -2169.0539 0 1893833 -2169.0539 -2169.0539 -0.091542954 -0.13826891 -0.068367423 -0.067992531 -2169.0539 0 Loop time of 1.06041 on 1 procs for 617 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 = -2168.90715555 -2169.05389858 -2169.05389858 Force two-norm initial, final = 20.0021 0.00108413 Force max component initial, final = 19.4367 0.000518089 Final line search alpha, max atom move = 1 0.000518089 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62213 | 0.62213 | 0.62213 | 0.0 | 58.67 Neigh | 0.31696 | 0.31696 | 0.31696 | 0.0 | 29.89 Comm | 0.047924 | 0.047924 | 0.047924 | 0.0 | 4.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.05 Other | | 0.07272 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 388 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893833 -2170.0897 -2170.0897 -1380.603 -898.7107 616.80177 -3859.9 -2170.0897 0 1893900 -2170.1679 -2170.1679 -23.773291 30.644798 -112.01947 10.054794 -2170.1679 0 1894000 -2170.1712 -2170.1712 -30.269215 -108.1101 6.7075707 10.594883 -2170.1712 0 1894100 -2170.1713 -2170.1713 38.462799 13.099941 68.86225 33.426205 -2170.1713 0 1894200 -2170.1713 -2170.1713 -11.543841 -12.869513 -7.2566985 -14.505311 -2170.1713 0 1894300 -2170.1713 -2170.1713 -1.386092 -2.3821854 -0.905669 -0.8704216 -2170.1713 0 1894400 -2170.1713 -2170.1713 -1.2087105 -0.93669365 0.31675514 -3.0061931 -2170.1713 0 1894500 -2170.1713 -2170.1713 0.16803345 0.37322131 0.097330215 0.033548839 -2170.1713 0 1894600 -2170.1713 -2170.1713 0.048263307 0.035166893 0.10946295 0.00016008018 -2170.1713 0 1894700 -2170.1713 -2170.1713 0.0066019944 -0.0069012776 0.012569569 0.014137692 -2170.1713 0 1894791 -2170.1713 -2170.1713 -0.01009486 -0.02158895 0.001601037 -0.010296667 -2170.1713 0 Loop time of 1.54621 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.08965442 -2170.17134272 -2170.17134272 Force two-norm initial, final = 15.3065 0.00016552 Force max component initial, final = 14.4639 8.08721e-05 Final line search alpha, max atom move = 1 8.08721e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96591 | 0.96591 | 0.96591 | 0.0 | 62.47 Neigh | 0.39799 | 0.39799 | 0.39799 | 0.0 | 25.74 Comm | 0.06803 | 0.06803 | 0.06803 | 0.0 | 4.40 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1132 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48326 ave 48326 max 48326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48326 Ave neighs/atom = 416.603 Neighbor list builds = 482 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894791 -2170.7279 -2170.7279 -768.35964 -1165.2272 902.35975 -2042.2115 -2170.7279 0 1894800 -2170.7427 -2170.7427 -79.919808 -62.836039 -67.721074 -109.20231 -2170.7427 0 1894900 -2170.7502 -2170.7502 -96.063207 -56.665281 -105.02054 -126.5038 -2170.7502 0 1895000 -2170.7503 -2170.7503 0.19843489 -0.90527038 -0.15607377 1.6566488 -2170.7503 0 1895100 -2170.7503 -2170.7503 -0.44574592 -0.60401431 1.0959599 -1.8291834 -2170.7503 0 1895200 -2170.7503 -2170.7503 -1.9848943 2.6600452 4.8729729 -13.487701 -2170.7503 0 1895300 -2170.7503 -2170.7503 0.0047096521 0.051709635 -0.072647977 0.035067298 -2170.7503 0 1895400 -2170.7503 -2170.7503 0.062277856 0.054451503 0.052539385 0.07984268 -2170.7503 0 1895500 -2170.7503 -2170.7503 -0.022651403 -0.02172564 -0.026234399 -0.019994172 -2170.7503 0 1895600 -2170.7503 -2170.7503 0.0044571321 0.0034191975 0.0042138496 0.0057383493 -2170.7503 0 1895700 -2170.7503 -2170.7503 -0.0001261619 0.00028043773 -0.00024511727 -0.00041380616 -2170.7503 0 1895800 -2170.7503 -2170.7503 -7.7994006e-06 0.00012914366 -0.00025358373 0.00010104187 -2170.7503 0 1895826 -2170.7503 -2170.7503 -6.1991877e-07 -1.7518498e-05 2.9420308e-06 1.2716711e-05 -2170.7503 0 Loop time of 1.45285 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.72791933 -2170.75031993 -2170.75031993 Force two-norm initial, final = 9.55804 1.26718e-07 Force max component initial, final = 7.65 6.56199e-08 Final line search alpha, max atom move = 1 6.56199e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 71.91 Neigh | 0.22658 | 0.22658 | 0.22658 | 0.0 | 15.60 Comm | 0.059119 | 0.059119 | 0.059119 | 0.0 | 4.07 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1213 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 276 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895826 -2170.7511 -2170.7511 -66.42263 -1278.3115 1154.9805 -75.936886 -2170.7511 0 1895900 -2170.752 -2170.752 -0.066668163 -0.57329181 0.37159965 0.0016876645 -2170.752 0 1896000 -2170.752 -2170.752 0.00044768155 -0.0084348005 -0.01095213 0.020729975 -2170.752 0 1896038 -2170.752 -2170.752 -0.016245515 -0.0050335117 0.019003391 -0.062706424 -2170.752 0 Loop time of 0.286543 on 1 procs for 212 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 = -2170.75111289 -2170.75204445 -2170.75204445 Force two-norm initial, final = 6.45868 0.000460215 Force max component initial, final = 4.78762 0.000234851 Final line search alpha, max atom move = 1 0.000234851 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2141 | 0.2141 | 0.2141 | 0.0 | 74.72 Neigh | 0.03613 | 0.03613 | 0.03613 | 0.0 | 12.61 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 3.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.07 Other | | 0.02471 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48350 ave 48350 max 48350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48350 Ave neighs/atom = 416.81 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896038 -2170.267 -2170.267 628.84345 -1226.4213 1310.2255 1802.7261 -2170.267 0 1896100 -2170.2833 -2170.2833 -21.432774 -59.489244 11.469802 -16.278879 -2170.2833 0 1896200 -2170.2838 -2170.2838 5.8227317 -7.3761808 9.0928794 15.751496 -2170.2838 0 1896300 -2170.2838 -2170.2838 -1.2379011 2.6321846 -0.25777767 -6.0881102 -2170.2838 0 1896400 -2170.2838 -2170.2838 -0.74498136 0.68574543 -0.81079683 -2.1098927 -2170.2838 0 1896500 -2170.2838 -2170.2838 0.0957315 0.043494667 0.055828784 0.18787105 -2170.2838 0 1896600 -2170.2838 -2170.2838 0.0092510379 -0.20182101 0.1054843 0.12408982 -2170.2838 0 1896700 -2170.2838 -2170.2838 -0.043371859 -0.11214753 -0.03563178 0.017663735 -2170.2838 0 1896800 -2170.2838 -2170.2838 -0.46811505 -0.56070926 -0.44343332 -0.40020257 -2170.2838 0 1896900 -2170.2838 -2170.2838 -0.0013581849 0.00025476272 -0.0020190686 -0.0023102486 -2170.2838 0 1897000 -2170.2838 -2170.2838 -0.00063627103 -0.00019504892 -0.0024629145 0.00074915037 -2170.2838 0 1897100 -2170.2838 -2170.2838 0.0056921514 0.0058353796 0.0055314152 0.0057096594 -2170.2838 0 1897200 -2170.2838 -2170.2838 -2.264987e-06 -1.4276051e-06 -1.3711475e-06 -3.9962083e-06 -2170.2838 0 1897249 -2170.2838 -2170.2838 1.3024273e-07 1.5702916e-07 9.4657556e-08 1.3904148e-07 -2170.2838 0 Loop time of 1.67841 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.26698831 -2170.28384044 -2170.28384044 Force two-norm initial, final = 9.62483 1.38643e-09 Force max component initial, final = 6.7516 5.88327e-10 Final line search alpha, max atom move = 1 5.88327e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 73.09 Neigh | 0.24102 | 0.24102 | 0.24102 | 0.0 | 14.36 Comm | 0.067556 | 0.067556 | 0.067556 | 0.0 | 4.03 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.06 Other | | 0.1418 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48328 ave 48328 max 48328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48328 Ave neighs/atom = 416.621 Neighbor list builds = 290 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897249 -2170.9543 -2170.9543 -916.57281 -183.19768 -80.875778 -2485.645 -2170.9543 0 1897300 -2170.9849 -2170.9849 -3.6344701 -70.409307 69.03196 -9.5260641 -2170.9849 0 1897400 -2170.9867 -2170.9867 -28.096975 -25.510659 -15.90219 -42.878075 -2170.9867 0 1897500 -2170.9867 -2170.9867 -1.6108033 -0.94139084 -1.8930021 -1.9980171 -2170.9867 0 1897600 -2170.9867 -2170.9867 -0.55883148 -0.37886507 -0.63098612 -0.66664324 -2170.9867 0 1897700 -2170.9867 -2170.9867 -0.035841012 -0.013973998 -0.062793308 -0.030755729 -2170.9867 0 1897800 -2170.9867 -2170.9867 0.012476699 0.051645645 -0.00052840031 -0.013687149 -2170.9867 0 1897847 -2170.9867 -2170.9867 -0.016165936 0.01312976 -0.069733056 0.008105489 -2170.9867 0 Loop time of 0.957991 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.95433267 -2170.98673867 -2170.98673867 Force two-norm initial, final = 9.52369 0.000268137 Force max component initial, final = 9.3106 0.000261134 Final line search alpha, max atom move = 1 0.000261134 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61787 | 0.61787 | 0.61787 | 0.0 | 64.50 Neigh | 0.22676 | 0.22676 | 0.22676 | 0.0 | 23.67 Comm | 0.041841 | 0.041841 | 0.041841 | 0.0 | 4.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.07086 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 274 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897847 -2170.2978 -2170.2978 890.71795 -1244.3507 1431.5975 2484.9071 -2170.2978 0 1897900 -2170.3279 -2170.3279 -14.065646 14.015656 -37.02943 -19.183164 -2170.3279 0 1898000 -2170.3288 -2170.3288 -2.7690272 -1.9308544 -1.2366462 -5.1395811 -2170.3288 0 1898100 -2170.3289 -2170.3289 -6.7581646 -14.446372 -15.679062 9.8509402 -2170.3289 0 1898200 -2170.3289 -2170.3289 6.9053214 8.5260117 6.6897543 5.5001982 -2170.3289 0 1898300 -2170.3289 -2170.3289 0.1110663 0.2798868 -0.30151778 0.35482988 -2170.3289 0 1898400 -2170.3289 -2170.3289 -0.0084718252 -0.007664448 -0.023902717 0.006151689 -2170.3289 0 1898500 -2170.3289 -2170.3289 0.0099847558 -0.17262042 0.37082276 -0.16824808 -2170.3289 0 1898600 -2170.3289 -2170.3289 0.007066924 0.02285935 0.015137065 -0.016795643 -2170.3289 0 1898603 -2170.3289 -2170.3289 0.0013040391 0.00037532098 0.0029190421 0.00061775415 -2170.3289 0 Loop time of 1.25024 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.29784176 -2170.32891467 -2170.32891467 Force two-norm initial, final = 11.8623 7.80327e-05 Force max component initial, final = 9.30584 1.68563e-05 Final line search alpha, max atom move = 1 1.68563e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7671 | 0.7671 | 0.7671 | 0.0 | 61.36 Neigh | 0.33763 | 0.33763 | 0.33763 | 0.0 | 27.01 Comm | 0.055472 | 0.055472 | 0.055472 | 0.0 | 4.44 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.08921 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 406 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898603 -2169.4772 -2169.4772 1158.5054 -1054.8121 1356.0115 3174.3169 -2169.4772 0 1898700 -2169.5228 -2169.5228 -3.2895184 -8.3736387 12.299704 -13.79462 -2169.5228 0 1898800 -2169.5238 -2169.5238 -3.444312 -2.4596729 -3.9538419 -3.9194212 -2169.5238 0 1898900 -2169.5238 -2169.5238 -0.82983644 -1.3080195 -0.44470322 -0.73678656 -2169.5238 0 1899000 -2169.5238 -2169.5238 -0.20313921 -0.75295277 0.24432753 -0.10079238 -2169.5238 0 1899100 -2169.5238 -2169.5238 0.75523616 0.02388624 1.1337192 1.108103 -2169.5238 0 1899200 -2169.5238 -2169.5238 -0.061207366 -0.10658364 -0.046137396 -0.03090106 -2169.5238 0 1899205 -2169.5238 -2169.5238 0.1160109 0.070774822 0.22102647 0.056231399 -2169.5238 0 Loop time of 1.01773 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 = -2169.47723555 -2169.52379088 -2169.52379088 Force two-norm initial, final = 13.7252 0.00100964 Force max component initial, final = 11.89 0.000828003 Final line search alpha, max atom move = 1 0.000828003 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61062 | 0.61062 | 0.61062 | 0.0 | 60.00 Neigh | 0.28967 | 0.28967 | 0.28967 | 0.0 | 28.46 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 4.46 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.07149 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48290 ave 48290 max 48290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48290 Ave neighs/atom = 416.293 Neighbor list builds = 349 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899205 -2168.6687 -2168.6687 1166.3565 -876.65143 1175.9518 3199.7691 -2168.6687 0 1899300 -2168.7148 -2168.7148 16.247895 -39.497146 81.412599 6.8282334 -2168.7148 0 1899400 -2168.7154 -2168.7154 -2.7801726 -3.763471 -2.9795784 -1.5974685 -2168.7154 0 1899500 -2168.7155 -2168.7155 17.135995 17.481728 11.017938 22.908318 -2168.7155 0 1899600 -2168.7155 -2168.7155 0.038997368 -2.5980459 -1.9266563 4.6416943 -2168.7155 0 1899700 -2168.7155 -2168.7155 0.47719424 0.50286712 0.90060692 0.028108677 -2168.7155 0 1899800 -2168.7155 -2168.7155 -0.0071611375 -0.012044494 -0.0025599146 -0.0068790037 -2168.7155 0 1899900 -2168.7155 -2168.7155 -8.4260662e-05 -0.00011529859 8.2518226e-05 -0.00022000162 -2168.7155 0 1900000 -2168.7155 -2168.7155 1.23527e-08 8.390812e-08 5.6110236e-08 -1.0296026e-07 -2168.7155 0 1900022 -2168.7155 -2168.7155 3.8095792e-08 3.7120247e-08 4.7345798e-08 2.9821329e-08 -2168.7155 0 Loop time of 1.25716 on 1 procs for 817 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 = -2168.6686912 -2168.71546155 -2168.71546155 Force two-norm initial, final = 13.4012 5.01447e-10 Force max component initial, final = 11.9883 1.77418e-10 Final line search alpha, max atom move = 1 1.77418e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82522 | 0.82522 | 0.82522 | 0.0 | 65.64 Neigh | 0.28237 | 0.28237 | 0.28237 | 0.0 | 22.46 Comm | 0.053508 | 0.053508 | 0.053508 | 0.0 | 4.26 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09522 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 342 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900022 -2167.9585 -2167.9585 1021.6983 -707.18595 951.32859 2820.9522 -2167.9585 0 1900100 -2167.9942 -2167.9942 -93.373624 -54.511276 -71.104868 -154.50473 -2167.9942 0 1900200 -2167.9955 -2167.9955 -3.8731058 -4.449335 -0.68783286 -6.4821495 -2167.9955 0 1900300 -2167.9955 -2167.9955 4.1283958 -9.6692532 15.621459 6.4329816 -2167.9955 0 1900400 -2167.9955 -2167.9955 0.90943645 -1.8360071 2.1527778 2.4115387 -2167.9955 0 1900500 -2167.9955 -2167.9955 0.024228176 0.59592066 0.30627751 -0.82951365 -2167.9955 0 1900600 -2167.9955 -2167.9955 -0.11849122 -0.28629506 -0.21838535 0.14920675 -2167.9955 0 1900700 -2167.9955 -2167.9955 -0.14850768 0.18091371 -0.4007917 -0.22564505 -2167.9955 0 1900800 -2167.9955 -2167.9955 0.028593443 0.020055807 0.058368907 0.0073556147 -2167.9955 0 1900900 -2167.9955 -2167.9955 0.015849362 0.026862954 0.019940008 0.00074512516 -2167.9955 0 1901000 -2167.9955 -2167.9955 0.0050753359 0.00046345256 0.0043025727 0.010459983 -2167.9955 0 1901100 -2167.9955 -2167.9955 -0.0026127829 -0.0022056097 -0.0030931954 -0.0025395436 -2167.9955 0 1901118 -2167.9955 -2167.9955 0.0020622292 0.0021799587 0.0018025096 0.0022042193 -2167.9955 0 Loop time of 1.5841 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.95848456 -2167.99553912 -2167.99553912 Force two-norm initial, final = 11.6602 1.35086e-05 Force max component initial, final = 10.5718 8.26018e-06 Final line search alpha, max atom move = 1 8.26018e-06 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 69.95 Neigh | 0.28262 | 0.28262 | 0.28262 | 0.0 | 17.84 Comm | 0.065089 | 0.065089 | 0.065089 | 0.0 | 4.11 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1271 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 342 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901118 -2167.3943 -2167.3943 837.86409 -493.38082 730.66387 2276.3092 -2167.3943 0 1901200 -2167.4179 -2167.4179 -180.18726 -212.94775 -66.199183 -261.41484 -2167.4179 0 1901300 -2167.4183 -2167.4183 -34.101105 -1.5542322 -81.904045 -18.845038 -2167.4183 0 1901400 -2167.4183 -2167.4183 -9.1035339 -12.967456 -6.5933115 -7.749834 -2167.4183 0 1901500 -2167.4183 -2167.4183 -1.4466231 -1.2287524 -2.5080136 -0.60310337 -2167.4183 0 1901600 -2167.4183 -2167.4183 0.13027298 0.27406607 0.092779251 0.02397362 -2167.4183 0 1901700 -2167.4183 -2167.4183 0.28466533 0.31534278 0.60004106 -0.061387851 -2167.4183 0 1901800 -2167.4183 -2167.4183 0.057185263 0.077786848 -0.050547779 0.14431672 -2167.4183 0 1901900 -2167.4183 -2167.4183 0.075306152 0.15301843 0.12446325 -0.051563232 -2167.4183 0 1902000 -2167.4183 -2167.4183 0.049101333 0.064354412 0.22737772 -0.14442814 -2167.4183 0 1902100 -2167.4183 -2167.4183 0.025564891 -0.022553254 0.029692296 0.069555631 -2167.4183 0 1902200 -2167.4183 -2167.4183 2.8689385e-05 0.23056498 -0.15599974 -0.074479163 -2167.4183 0 1902231 -2167.4183 -2167.4183 0.037286726 0.08025677 0.030035173 0.0015682352 -2167.4183 0 Loop time of 1.59288 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.39434569 -2167.41828607 -2167.41828607 Force two-norm initial, final = 9.30467 0.000343102 Force max component initial, final = 8.53271 0.000300917 Final line search alpha, max atom move = 1 0.000300917 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 70.78 Neigh | 0.26826 | 0.26826 | 0.26826 | 0.0 | 16.84 Comm | 0.065486 | 0.065486 | 0.065486 | 0.0 | 4.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1304 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 322 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902231 -2166.9998 -2166.9998 570.41336 -362.71865 482.819 1591.1397 -2166.9998 0 1902300 -2167.0114 -2167.0114 -27.02082 14.636903 -106.5094 10.810037 -2167.0114 0 1902400 -2167.0116 -2167.0116 8.5272818 17.24657 11.505448 -3.1701723 -2167.0116 0 1902500 -2167.0116 -2167.0116 -0.63880026 0.4125233 -1.0035442 -1.3253799 -2167.0116 0 1902600 -2167.0116 -2167.0116 -0.020967368 -0.020207693 0.0031009428 -0.045795353 -2167.0116 0 1902700 -2167.0116 -2167.0116 0.023098884 0.044192935 0.045855786 -0.020752069 -2167.0116 0 1902800 -2167.0116 -2167.0116 -5.3335984e-05 0.00033793444 0.00071486032 -0.0012128027 -2167.0116 0 1902900 -2167.0116 -2167.0116 -0.00013844772 -1.1988534e-05 -5.2486365e-05 -0.00035086825 -2167.0116 0 1902934 -2167.0116 -2167.0116 9.7479391e-05 0.00017019262 4.5734369e-06 0.00011767211 -2167.0116 0 Loop time of 1.06564 on 1 procs for 703 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 = -2166.99979231 -2167.0116435 -2167.0116435 Force two-norm initial, final = 6.48867 8.64962e-07 Force max component initial, final = 5.96553 6.382e-07 Final line search alpha, max atom move = 1 6.382e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71421 | 0.71421 | 0.71421 | 0.0 | 67.02 Neigh | 0.2213 | 0.2213 | 0.2213 | 0.0 | 20.77 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 4.33 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.0832 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48324 ave 48324 max 48324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48324 Ave neighs/atom = 416.586 Neighbor list builds = 264 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902934 -2166.7865 -2166.7865 307.97035 -196.22204 254.19273 865.94037 -2166.7865 0 1903000 -2166.79 -2166.79 36.97898 0.76743129 19.270064 90.899446 -2166.79 0 1903100 -2166.7901 -2166.7901 -3.0781904 -5.0490671 -2.4642441 -1.7212602 -2166.7901 0 1903200 -2166.7901 -2166.7901 0.36069632 0.70910252 0.81304472 -0.44005828 -2166.7901 0 1903300 -2166.7901 -2166.7901 -0.0074530165 -0.0042341964 0.029577726 -0.047702579 -2166.7901 0 1903400 -2166.7901 -2166.7901 -0.005550651 -0.0059961218 -0.0019884074 -0.0086674239 -2166.7901 0 1903500 -2166.7901 -2166.7901 -0.0068552842 -0.0051478412 -0.010404445 -0.0050135667 -2166.7901 0 1903600 -2166.7901 -2166.7901 -0.0077841712 0.0044740923 -0.019133926 -0.0086926802 -2166.7901 0 1903700 -2166.7901 -2166.7901 -0.0071761156 0.0063051254 -0.019064673 -0.0087687992 -2166.7901 0 1903800 -2166.7901 -2166.7901 -7.6453905e-05 -7.9101482e-05 -6.5673315e-05 -8.4586917e-05 -2166.7901 0 1903900 -2166.7901 -2166.7901 -1.9317178e-07 8.4697699e-07 -1.9609705e-06 5.3447816e-07 -2166.7901 0 1904000 -2166.7901 -2166.7901 7.5749706e-07 7.7287874e-07 8.2289557e-07 6.7671688e-07 -2166.7901 0 1904100 -2166.7901 -2166.7901 7.5822509e-09 4.7425607e-09 -3.3156612e-08 5.1160804e-08 -2166.7901 0 1904150 -2166.7901 -2166.7901 -3.4020422e-09 -4.1653986e-08 3.4587898e-08 -3.1400387e-09 -2166.7901 0 Loop time of 1.60142 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.78650514 -2166.79006307 -2166.79006307 Force two-norm initial, final = 3.5218 2.40016e-10 Force max component initial, final = 3.24704 1.56206e-10 Final line search alpha, max atom move = 1 1.56206e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 77.15 Neigh | 0.15999 | 0.15999 | 0.15999 | 0.0 | 9.99 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 3.90 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.07 Other | | 0.142 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 192 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904150 -2166.7585 -2166.7585 69.955911 -18.888788 74.680844 154.07568 -2166.7585 0 1904200 -2166.7585 -2166.7585 3.8596861 8.6670972 -2.5250592 5.4370203 -2166.7585 0 1904300 -2166.7586 -2166.7586 -1.3059419 -0.77501378 -2.686828 -0.45598392 -2166.7586 0 1904400 -2166.7586 -2166.7586 -0.12968686 -0.25401097 0.0072992215 -0.14234881 -2166.7586 0 1904500 -2166.7586 -2166.7586 -0.049813257 -0.073352404 0.056023803 -0.13211117 -2166.7586 0 1904600 -2166.7586 -2166.7586 -0.00010491143 -0.00013431747 -0.00024354617 6.3129359e-05 -2166.7586 0 1904700 -2166.7586 -2166.7586 -4.3626645e-05 -4.041992e-05 -4.8725995e-05 -4.1734019e-05 -2166.7586 0 1904744 -2166.7586 -2166.7586 -1.3954136e-06 3.481708e-06 -9.0979144e-06 1.4299658e-06 -2166.7586 0 Loop time of 0.807142 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.75846033 -2166.75855621 -2166.75855621 Force two-norm initial, final = 0.653682 3.73754e-08 Force max component initial, final = 0.577785 3.41177e-08 Final line search alpha, max atom move = 1 3.41177e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60478 | 0.60478 | 0.60478 | 0.0 | 74.93 Neigh | 0.099129 | 0.099129 | 0.099129 | 0.0 | 12.28 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 3.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.07074 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48394 ave 48394 max 48394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48394 Ave neighs/atom = 417.19 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904744 -2166.9163 -2166.9163 -238.07326 93.311372 -185.62451 -621.90664 -2166.9163 0 1904800 -2166.918 -2166.918 -38.062357 -86.673053 -46.128447 18.614429 -2166.918 0 1904900 -2166.9181 -2166.9181 -0.4408028 1.9000129 2.0198297 -5.2422511 -2166.9181 0 1905000 -2166.9181 -2166.9181 0.035935974 -0.015053444 -0.079487334 0.2023487 -2166.9181 0 1905100 -2166.9181 -2166.9181 0.052109592 0.27120355 0.11270478 -0.22757956 -2166.9181 0 1905181 -2166.9181 -2166.9181 0.084412545 -0.0020977024 0.14546759 0.10986774 -2166.9181 0 Loop time of 0.689778 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.91629359 -2166.91806524 -2166.91806524 Force two-norm initial, final = 2.49754 0.00071421 Force max component initial, final = 2.33219 0.000545485 Final line search alpha, max atom move = 1 0.000545485 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44486 | 0.44486 | 0.44486 | 0.0 | 64.49 Neigh | 0.16269 | 0.16269 | 0.16269 | 0.0 | 23.59 Comm | 0.029724 | 0.029724 | 0.029724 | 0.0 | 4.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.05199 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48367 ave 48367 max 48367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48367 Ave neighs/atom = 416.957 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905181 -2167.2573 -2167.2573 -454.18818 302.8374 -381.23647 -1284.1655 -2167.2573 0 1905200 -2167.2644 -2167.2644 30.138353 142.99433 -59.021074 6.441799 -2167.2644 0 1905300 -2167.2654 -2167.2654 41.762747 64.17687 66.632603 -5.5212316 -2167.2654 0 1905400 -2167.2655 -2167.2655 2.1227779 3.2856901 -0.28799934 3.3706429 -2167.2655 0 1905500 -2167.2655 -2167.2655 -0.34694957 0.13308904 -0.76412776 -0.40981 -2167.2655 0 1905600 -2167.2655 -2167.2655 0.25180431 0.078421403 0.31964047 0.35735105 -2167.2655 0 1905700 -2167.2655 -2167.2655 -0.25171003 -0.00085104986 -0.21574106 -0.53853798 -2167.2655 0 1905800 -2167.2655 -2167.2655 -0.055376719 0.011045251 -0.18714766 0.0099722491 -2167.2655 0 1905846 -2167.2655 -2167.2655 -0.10365779 -0.19313803 -0.19945865 0.081623304 -2167.2655 0 Loop time of 1.00867 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.25734144 -2167.2654789 -2167.2654789 Force two-norm initial, final = 5.23522 0.00128578 Force max component initial, final = 4.81543 0.000747866 Final line search alpha, max atom move = 1 0.000747866 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.675 | 0.675 | 0.675 | 0.0 | 66.92 Neigh | 0.21222 | 0.21222 | 0.21222 | 0.0 | 21.04 Comm | 0.04257 | 0.04257 | 0.04257 | 0.0 | 4.22 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.06 Other | | 0.07815 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48431 ave 48431 max 48431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48431 Ave neighs/atom = 417.509 Neighbor list builds = 252 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905846 -2167.7716 -2167.7716 -680.94922 449.12411 -586.34344 -1905.6283 -2167.7716 0 1905900 -2167.7892 -2167.7892 29.541993 3.5886882 88.121847 -3.0845571 -2167.7892 0 1906000 -2167.7899 -2167.7899 6.7909608 -1.0842681 1.4866138 19.970537 -2167.7899 0 1906100 -2167.79 -2167.79 -5.1245234 -14.986302 0.10853405 -0.49580204 -2167.79 0 1906200 -2167.79 -2167.79 -1.4093377 -1.2186079 -4.9822101 1.9728048 -2167.79 0 1906300 -2167.79 -2167.79 0.08302884 0.020663254 0.10899157 0.11943169 -2167.79 0 1906400 -2167.79 -2167.79 -0.19983647 -0.48867833 -0.11372929 0.0028982004 -2167.79 0 1906500 -2167.79 -2167.79 -0.063912407 -0.048835686 -0.0468913 -0.096010235 -2167.79 0 1906600 -2167.79 -2167.79 0.025364292 0.076002928 -0.032073222 0.032163172 -2167.79 0 1906700 -2167.79 -2167.79 0.015553394 0.026070355 -0.018664698 0.039254525 -2167.79 0 1906800 -2167.79 -2167.79 0.0046177323 -0.00024231316 0.00671926 0.00737625 -2167.79 0 1906900 -2167.79 -2167.79 0.00020544798 -0.00032152803 5.1311948e-05 0.00088656002 -2167.79 0 1907000 -2167.79 -2167.79 1.9939181e-09 -1.0790225e-06 1.6292142e-06 -5.4420997e-07 -2167.79 0 1907100 -2167.79 -2167.79 -8.7711314e-08 1.813378e-08 -1.1121645e-07 -1.7005127e-07 -2167.79 0 1907156 -2167.79 -2167.79 -7.6708162e-08 -6.2780072e-08 3.5171955e-08 -2.0251637e-07 -2167.79 0 Loop time of 1.89284 on 1 procs for 1310 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 = -2167.77164292 -2167.78999134 -2167.78999134 Force two-norm initial, final = 7.79086 8.30093e-10 Force max component initial, final = 7.14501 7.59339e-10 Final line search alpha, max atom move = 1 7.59339e-10 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 70.24 Neigh | 0.3323 | 0.3323 | 0.3323 | 0.0 | 17.56 Comm | 0.07736 | 0.07736 | 0.07736 | 0.0 | 4.09 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.06 Other | | 0.1523 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48439 ave 48439 max 48439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48439 Ave neighs/atom = 417.578 Neighbor list builds = 398 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907156 -2168.4382 -2168.4382 -893.66359 567.27099 -794.73261 -2453.5292 -2168.4382 0 1907200 -2168.4671 -2168.4671 22.028675 72.244522 38.135302 -44.293798 -2168.4671 0 1907300 -2168.4688 -2168.4688 -1.8423024 33.56451 -62.164371 23.072953 -2168.4688 0 1907400 -2168.4689 -2168.4689 -6.9680544 23.653044 -39.682963 -4.8742452 -2168.4689 0 1907500 -2168.4689 -2168.4689 0.093397178 0.095127017 0.12503662 0.060027899 -2168.4689 0 1907600 -2168.4689 -2168.4689 0.082939891 0.039306417 0.13167888 0.077834379 -2168.4689 0 1907700 -2168.4689 -2168.4689 0.0014526498 0.015278094 -0.0023766209 -0.0085435243 -2168.4689 0 1907800 -2168.4689 -2168.4689 -0.0046041836 -0.0063049804 -0.0077213557 0.00021378524 -2168.4689 0 1907900 -2168.4689 -2168.4689 0.0044274434 0.0083452637 0.00070298061 0.0042340859 -2168.4689 0 1907968 -2168.4689 -2168.4689 0.0064351685 0.0060812506 0.0085571229 0.0046671321 -2168.4689 0 Loop time of 1.23776 on 1 procs for 812 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 = -2168.43818863 -2168.46891319 -2168.46891319 Force two-norm initial, final = 10.0623 4.31581e-05 Force max component initial, final = 9.19774 3.20729e-05 Final line search alpha, max atom move = 1 3.20729e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82358 | 0.82358 | 0.82358 | 0.0 | 66.54 Neigh | 0.26648 | 0.26648 | 0.26648 | 0.0 | 21.53 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 4.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.09477 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48455 ave 48455 max 48455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48455 Ave neighs/atom = 417.716 Neighbor list builds = 319 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907968 -2169.2182 -2169.2182 -990.46687 743.97858 -970.01845 -2745.3607 -2169.2182 0 1908000 -2169.2552 -2169.2552 -401.79144 -900.26137 134.6392 -439.75215 -2169.2552 0 1908100 -2169.2589 -2169.2589 -60.535704 -39.755319 -166.60092 24.749131 -2169.2589 0 1908200 -2169.2593 -2169.2593 -20.436918 -11.877189 -20.530815 -28.90275 -2169.2593 0 1908300 -2169.2593 -2169.2593 -0.3778414 -0.11401924 -1.2427395 0.22323453 -2169.2593 0 1908400 -2169.2593 -2169.2593 -2.3486676 -9.3419481 -0.39316445 2.6891097 -2169.2593 0 1908500 -2169.2593 -2169.2593 0.15978709 -0.029328743 0.002487866 0.50620214 -2169.2593 0 1908600 -2169.2593 -2169.2593 -0.17736483 -0.22828846 -0.27940732 -0.02439871 -2169.2593 0 1908700 -2169.2593 -2169.2593 -0.00081820601 8.848429e-05 0.00043812824 -0.0029812306 -2169.2593 0 1908800 -2169.2593 -2169.2593 0.00033300195 -0.001704202 0.0001635429 0.0025396649 -2169.2593 0 1908824 -2169.2593 -2169.2593 -0.00012974129 -0.00032359227 -2.407597e-05 -4.1555646e-05 -2169.2593 0 Loop time of 1.3733 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.21823081 -2169.25931956 -2169.25931956 Force two-norm initial, final = 11.4535 1.57924e-06 Force max component initial, final = 10.2894 1.21235e-06 Final line search alpha, max atom move = 1 1.21235e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86934 | 0.86934 | 0.86934 | 0.0 | 63.30 Neigh | 0.34177 | 0.34177 | 0.34177 | 0.0 | 24.89 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 4.36 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1014 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48439 ave 48439 max 48439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48439 Ave neighs/atom = 417.578 Neighbor list builds = 406 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908824 -2170.0404 -2170.0404 -1045.9479 901.62614 -1157.688 -2881.7819 -2170.0404 0 1908900 -2170.0838 -2170.0838 134.58372 27.212018 362.29751 14.241622 -2170.0838 0 1909000 -2170.085 -2170.085 -1.0532181 -2.3099533 -1.1016788 0.25197771 -2170.085 0 1909100 -2170.085 -2170.085 -2.8930003 0.11345261 -3.9839339 -4.8085196 -2170.085 0 1909200 -2170.085 -2170.085 3.9567355 4.3156395 0.43471549 7.1198514 -2170.085 0 1909298 -2170.085 -2170.085 0.067789018 0.16629508 0.0038556776 0.033216299 -2170.085 0 Loop time of 0.871491 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.04037618 -2170.08497825 -2170.08497825 Force two-norm initial, final = 12.3089 0.00101156 Force max component initial, final = 10.798 0.000622842 Final line search alpha, max atom move = 1 0.000622842 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48064 | 0.48064 | 0.48064 | 0.0 | 55.15 Neigh | 0.29331 | 0.29331 | 0.29331 | 0.0 | 33.66 Comm | 0.040335 | 0.040335 | 0.040335 | 0.0 | 4.63 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.05671 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 348 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909298 -2170.7844 -2170.7844 -921.42272 1087.1509 -1291.5308 -2559.8883 -2170.7844 0 1909300 -2170.7868 -2170.7868 -256.27364 -319.47672 -336.96463 -112.37957 -2170.7868 0 1909400 -2170.8197 -2170.8197 2.8977389 8.0124228 -12.422909 13.103703 -2170.8197 0 1909500 -2170.8202 -2170.8202 9.0580412 29.592655 -5.608999 3.190468 -2170.8202 0 1909600 -2170.8202 -2170.8202 -1.9022667 -4.4699669 -2.4018879 1.1650547 -2170.8202 0 1909700 -2170.8202 -2170.8202 1.8287324 0.58299083 1.1436408 3.7595656 -2170.8202 0 1909800 -2170.8202 -2170.8202 0.20079881 0.92998028 0.083821664 -0.4114055 -2170.8202 0 1909900 -2170.8202 -2170.8202 -0.019587875 -0.033188984 -0.029818354 0.0042437134 -2170.8202 0 1909984 -2170.8202 -2170.8202 -0.063816836 -0.37719303 -0.029763137 0.21550566 -2170.8202 0 Loop time of 1.19415 on 1 procs for 686 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 = -2170.78440901 -2170.82019793 -2170.82019793 Force two-norm initial, final = 11.6491 0.00163107 Force max component initial, final = 9.58937 0.00141236 Final line search alpha, max atom move = 1 0.00141236 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69723 | 0.69723 | 0.69723 | 0.0 | 58.39 Neigh | 0.35975 | 0.35975 | 0.35975 | 0.0 | 30.13 Comm | 0.053996 | 0.053996 | 0.053996 | 0.0 | 4.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.08242 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 426 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909984 -2171.2732 -2171.2732 -592.3605 1239.185 -1358.2535 -1658.013 -2171.2732 0 1910000 -2171.2863 -2171.2863 91.243465 142.56338 43.471761 87.695251 -2171.2863 0 1910100 -2171.2888 -2171.2888 7.3994924 -0.01350975 10.818134 11.393853 -2171.2888 0 1910200 -2171.2889 -2171.2889 0.35146017 1.5236059 2.6782186 -3.1474441 -2171.2889 0 1910300 -2171.2889 -2171.2889 3.3279049 -0.16265854 -1.0095217 11.155895 -2171.2889 0 1910400 -2171.2889 -2171.2889 -0.72620946 0.013104064 -0.170586 -2.0211464 -2171.2889 0 1910500 -2171.2889 -2171.2889 0.10084034 0.035433401 -0.26117873 0.52826634 -2171.2889 0 1910600 -2171.2889 -2171.2889 0.32209942 0.57577312 0.029759615 0.36076553 -2171.2889 0 1910700 -2171.2889 -2171.2889 0.021254296 -0.095747123 0.03550497 0.12400504 -2171.2889 0 1910800 -2171.2889 -2171.2889 0.002484268 0.0036548884 0.001201715 0.0025962007 -2171.2889 0 1910900 -2171.2889 -2171.2889 -3.4112598e-05 4.5695299e-06 -5.8758644e-05 -4.814868e-05 -2171.2889 0 1910962 -2171.2889 -2171.2889 -1.4491935e-07 4.1772735e-08 -2.0406876e-07 -2.7246203e-07 -2171.2889 0 Loop time of 1.44016 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.27323801 -2171.2889281 -2171.2889281 Force two-norm initial, final = 9.35803 4.05193e-09 Force max component initial, final = 6.20958 1.02047e-09 Final line search alpha, max atom move = 1 1.02047e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99498 | 0.99498 | 0.99498 | 0.0 | 69.09 Neigh | 0.26904 | 0.26904 | 0.26904 | 0.0 | 18.68 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 4.15 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.1153 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 320 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910962 -2171.2994 -2171.2994 0.9907634 1377.3598 -1307.1149 -67.272684 -2171.2994 0 1911000 -2171.3005 -2171.3005 -6.0136375 -8.6957326 5.0115369 -14.356717 -2171.3005 0 1911100 -2171.3005 -2171.3005 -2.1185707 -1.5522909 -3.3278416 -1.4755795 -2171.3005 0 1911200 -2171.3005 -2171.3005 0.071118099 0.073961961 0.045436361 0.093955976 -2171.3005 0 1911258 -2171.3005 -2171.3005 0.002573344 0.013674913 -0.0096136113 0.0036587308 -2171.3005 0 Loop time of 0.407541 on 1 procs for 296 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.29938837 -2171.30054589 -2171.30054589 Force two-norm initial, final = 7.11529 0.000123573 Force max component initial, final = 5.15778 5.11965e-05 Final line search alpha, max atom move = 1 5.11965e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30108 | 0.30108 | 0.30108 | 0.0 | 73.88 Neigh | 0.05535 | 0.05535 | 0.05535 | 0.0 | 13.58 Comm | 0.016199 | 0.016199 | 0.016199 | 0.0 | 3.97 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.06 Other | | 0.03459 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911258 -2170.7093 -2170.7093 780.23157 1384.9986 -1142.3145 2098.0106 -2170.7093 0 1911300 -2170.7299 -2170.7299 23.181154 16.087911 47.01634 6.4392091 -2170.7299 0 1911400 -2170.7318 -2170.7318 0.72084451 0.94712875 -0.38969513 1.6050999 -2170.7318 0 1911500 -2170.7318 -2170.7318 -0.35507872 -0.97760644 1.0875025 -1.1751322 -2170.7318 0 1911600 -2170.7318 -2170.7318 0.076468674 0.21133614 0.30508822 -0.28701833 -2170.7318 0 1911700 -2170.7318 -2170.7318 -0.020396298 -0.047265059 0.014339874 -0.028263708 -2170.7318 0 1911800 -2170.7318 -2170.7318 -0.02634635 -0.038042981 0.016039603 -0.057035674 -2170.7318 0 1911900 -2170.7318 -2170.7318 -0.031273854 -0.014496411 0.0057904732 -0.085115623 -2170.7318 0 1912000 -2170.7318 -2170.7318 -0.0048062189 -0.00012536052 -0.0041293314 -0.010163965 -2170.7318 0 1912100 -2170.7318 -2170.7318 0.00038669327 0.00080408716 0.0012972168 -0.00094122413 -2170.7318 0 1912147 -2170.7318 -2170.7318 0.00033929503 0.00023650379 0.00053437665 0.00024700464 -2170.7318 0 Loop time of 1.27016 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.70932505 -2170.73178621 -2170.73178621 Force two-norm initial, final = 10.4641 2.40676e-06 Force max component initial, final = 7.85639 2.00181e-06 Final line search alpha, max atom move = 1 2.00181e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90383 | 0.90383 | 0.90383 | 0.0 | 71.16 Neigh | 0.2095 | 0.2095 | 0.2095 | 0.0 | 16.49 Comm | 0.051739 | 0.051739 | 0.051739 | 0.0 | 4.07 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1041 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 250 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912147 -2169.5167 -2169.5167 1593.1212 1250.8861 -878.66188 4407.1394 -2169.5167 0 1912200 -2169.6036 -2169.6036 -163.46477 -118.99642 538.40637 -909.80425 -2169.6036 0 1912300 -2169.6069 -2169.6069 -0.78511055 -0.48109017 -4.335364 2.4611225 -2169.6069 0 1912400 -2169.6069 -2169.6069 -0.1374526 -0.54016329 1.7679003 -1.6400948 -2169.6069 0 1912500 -2169.6069 -2169.6069 2.0630995 4.0297715 2.4090604 -0.2495334 -2169.6069 0 1912600 -2169.6069 -2169.6069 0.33818042 0.048227081 1.1094521 -0.14313787 -2169.6069 0 1912700 -2169.6069 -2169.6069 0.32880326 -0.23240785 0.82407256 0.39474506 -2169.6069 0 1912800 -2169.6069 -2169.6069 -0.054463209 0.31969815 -0.17102598 -0.3120618 -2169.6069 0 1912900 -2169.6069 -2169.6069 0.0021552916 -0.00042564123 0.00057060247 0.0063209135 -2169.6069 0 1913000 -2169.6069 -2169.6069 2.439754e-05 -6.5671171e-06 -5.2162516e-05 0.00013192225 -2169.6069 0 1913100 -2169.6069 -2169.6069 3.5654092e-07 -2.7558603e-07 -4.2289389e-07 1.7681027e-06 -2169.6069 0 1913200 -2169.6069 -2169.6069 4.4025884e-08 -7.7275387e-08 1.0370339e-07 1.0564965e-07 -2169.6069 0 1913204 -2169.6069 -2169.6069 -2.0605575e-09 4.1493312e-09 1.5121003e-08 -2.5452006e-08 -2169.6069 0 Loop time of 1.57449 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.51666933 -2169.6069229 -2169.6069229 Force two-norm initial, final = 17.7905 3.21219e-10 Force max component initial, final = 16.5062 9.53171e-11 Final line search alpha, max atom move = 1 9.53171e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 67.98 Neigh | 0.315 | 0.315 | 0.315 | 0.0 | 20.01 Comm | 0.065295 | 0.065295 | 0.065295 | 0.0 | 4.15 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.1227 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 376 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913204 -2167.9132 -2167.9132 2230.5878 985.9919 -589.83175 6295.6033 -2167.9132 0 1913300 -2168.0838 -2168.0838 -22.334846 -13.259721 -23.24166 -30.503156 -2168.0838 0 1913400 -2168.0853 -2168.0853 -2.0574782 -29.744959 29.478342 -5.9058175 -2168.0853 0 1913500 -2168.0855 -2168.0855 -3.0170621 5.9147943 -27.573183 12.607203 -2168.0855 0 1913600 -2168.0855 -2168.0855 -3.7559533 -12.519707 13.850793 -12.598946 -2168.0855 0 1913700 -2168.0855 -2168.0855 -0.13558984 -0.12314931 0.32297866 -0.60659888 -2168.0855 0 1913800 -2168.0855 -2168.0855 0.049871255 -0.85018725 0.036319573 0.96348144 -2168.0855 0 1913900 -2168.0855 -2168.0855 0.10032039 -0.12873812 -0.086989762 0.51668904 -2168.0855 0 1914000 -2168.0855 -2168.0855 0.12189456 0.41959838 0.03440844 -0.088323139 -2168.0855 0 1914100 -2168.0855 -2168.0855 -0.012345493 0.017319251 -0.051931498 -0.0024242337 -2168.0855 0 1914181 -2168.0855 -2168.0855 -0.012897413 -0.050065474 -0.035881694 0.047254929 -2168.0855 0 Loop time of 1.55453 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.91323103 -2168.08548421 -2168.08548421 Force two-norm initial, final = 24.4415 0.000295852 Force max component initial, final = 23.5871 0.000187675 Final line search alpha, max atom move = 1 0.000187675 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9874 | 0.9874 | 0.9874 | 0.0 | 63.52 Neigh | 0.38506 | 0.38506 | 0.38506 | 0.0 | 24.77 Comm | 0.067182 | 0.067182 | 0.067182 | 0.0 | 4.32 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1138 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48452 ave 48452 max 48452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48452 Ave neighs/atom = 417.69 Neighbor list builds = 462 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914181 -2166.1481 -2166.1481 2579.6867 654.62687 -348.67104 7433.1044 -2166.1481 0 1914200 -2166.3425 -2166.3425 41.478312 -324.33571 99.611468 349.15918 -2166.3425 0 1914300 -2166.375 -2166.375 6.9317079 -0.92845564 -1.4694808 23.19306 -2166.375 0 1914400 -2166.3757 -2166.3757 -59.575355 19.031981 -100.64381 -97.11423 -2166.3757 0 1914500 -2166.3759 -2166.3759 -18.990531 -8.6182891 -8.6509154 -39.702389 -2166.3759 0 1914600 -2166.3759 -2166.3759 -9.6159295 -6.8497438 -13.027794 -8.9702505 -2166.3759 0 1914700 -2166.3759 -2166.3759 -1.9145521 -1.5786496 1.8397684 -6.0047752 -2166.3759 0 1914800 -2166.3759 -2166.3759 -0.1046453 -0.63973551 -0.19912444 0.52492404 -2166.3759 0 1914900 -2166.3759 -2166.3759 0.85792414 0.7050841 1.6612833 0.20740503 -2166.3759 0 1915000 -2166.3759 -2166.3759 0.42010766 0.61793991 0.33283023 0.30955284 -2166.3759 0 1915100 -2166.3759 -2166.3759 -0.026691139 0.083653145 -0.14802397 -0.015702593 -2166.3759 0 1915200 -2166.3759 -2166.3759 -0.025519719 -0.022035301 -0.060483855 0.0059599984 -2166.3759 0 1915300 -2166.3759 -2166.3759 -0.00028696319 -0.0032956546 0.0023044856 0.00013027938 -2166.3759 0 1915400 -2166.3759 -2166.3759 9.6338616e-07 -2.2183977e-06 3.6156404e-06 1.4929158e-06 -2166.3759 0 1915500 -2166.3759 -2166.3759 1.6154189e-08 -1.5540261e-08 -1.4308234e-08 7.8311061e-08 -2166.3759 0 1915600 -2166.3759 -2166.3759 -6.5497363e-09 -7.5831677e-08 1.6197943e-08 3.9984525e-08 -2166.3759 0 1915691 -2166.3759 -2166.3759 5.6705893e-08 1.2276159e-07 -1.213646e-09 4.856973e-08 -2166.3759 0 Loop time of 2.23818 on 1 procs for 1510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2166.14810945 -2166.37591068 -2166.37591068 Force two-norm initial, final = 28.5374 5.08988e-10 Force max component initial, final = 27.8623 4.60469e-10 Final line search alpha, max atom move = 1 4.60469e-10 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5319 | 1.5319 | 1.5319 | 0.0 | 68.44 Neigh | 0.43401 | 0.43401 | 0.43401 | 0.0 | 19.39 Comm | 0.093566 | 0.093566 | 0.093566 | 0.0 | 4.18 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.06 Other | | 0.1771 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48412 ave 48412 max 48412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48412 Ave neighs/atom = 417.345 Neighbor list builds = 518 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915691 -2164.4082 -2164.4082 2623.9473 286.30817 -177.25973 7762.7936 -2164.4082 0 1915700 -2164.5763 -2164.5763 246.42214 657.20814 780.42797 -698.36969 -2164.5763 0 1915800 -2164.6487 -2164.6487 15.707833 17.474249 3.5595478 26.089703 -2164.6487 0 1915900 -2164.6499 -2164.6499 -5.7173079 -13.535384 -15.316682 11.700142 -2164.6499 0 1916000 -2164.65 -2164.65 -2.3156143 11.108477 -4.6328059 -13.422514 -2164.65 0 1916100 -2164.65 -2164.65 1.2191213 4.0378656 -3.8227403 3.4422388 -2164.65 0 1916200 -2164.65 -2164.65 0.31165984 -1.2606793 1.4361884 0.75947046 -2164.65 0 1916300 -2164.65 -2164.65 -0.37728392 -0.48758187 -0.42734519 -0.21692469 -2164.65 0 1916400 -2164.65 -2164.65 0.00052483682 0.011945158 -0.023227358 0.012856711 -2164.65 0 1916500 -2164.65 -2164.65 0.00022257533 -0.0036248472 0.0014981333 0.0027944399 -2164.65 0 1916571 -2164.65 -2164.65 -1.6936984e-05 -0.00010103983 -0.00016498763 0.0002152165 -2164.65 0 Loop time of 1.41357 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.40822374 -2164.649999 -2164.649999 Force two-norm initial, final = 29.6896 1.08844e-06 Force max component initial, final = 29.1146 8.07116e-07 Final line search alpha, max atom move = 1 8.07116e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89148 | 0.89148 | 0.89148 | 0.0 | 63.07 Neigh | 0.35503 | 0.35503 | 0.35503 | 0.0 | 25.12 Comm | 0.062231 | 0.062231 | 0.062231 | 0.0 | 4.40 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.1038 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 423 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916571 -2162.7982 -2162.7982 2505.6112 24.351191 -61.365069 7553.8474 -2162.7982 0 1916600 -2162.9995 -2162.9995 -172.08205 -61.395484 -229.57079 -225.27987 -2162.9995 0 1916700 -2163.0218 -2163.0218 -75.311662 20.072621 -152.08173 -93.925873 -2163.0218 0 1916800 -2163.0226 -2163.0226 -2.9583208 0.24948685 -3.8202104 -5.3042388 -2163.0226 0 1916900 -2163.0226 -2163.0226 0.27493833 0.4271499 1.6313839 -1.2337188 -2163.0226 0 1917000 -2163.0226 -2163.0226 0.10059443 -3.1828499 0.14785077 3.3367824 -2163.0226 0 1917100 -2163.0226 -2163.0226 0.19604686 0.14933984 -0.046334394 0.48513513 -2163.0226 0 1917200 -2163.0226 -2163.0226 0.031318174 0.041841158 0.029402679 0.022710685 -2163.0226 0 1917300 -2163.0226 -2163.0226 0.14554182 0.16468827 -0.0003302388 0.27226744 -2163.0226 0 1917400 -2163.0226 -2163.0226 0.0014918059 0.039142046 -0.0030731653 -0.031593463 -2163.0226 0 1917500 -2163.0226 -2163.0226 0.00031055375 0.00037254846 0.0003373151 0.00022179769 -2163.0226 0 1917549 -2163.0226 -2163.0226 -3.4941792e-06 -5.4403336e-06 -5.9133325e-06 8.7112839e-07 -2163.0226 0 Loop time of 1.51093 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.79820619 -2163.02264711 -2163.02264711 Force two-norm initial, final = 28.8638 4.76688e-08 Force max component initial, final = 28.3481 2.22036e-08 Final line search alpha, max atom move = 1 2.22036e-08 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98935 | 0.98935 | 0.98935 | 0.0 | 65.48 Neigh | 0.34085 | 0.34085 | 0.34085 | 0.0 | 22.56 Comm | 0.064596 | 0.064596 | 0.064596 | 0.0 | 4.28 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.1151 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 406 Dangerous builds = 276 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917549 -2161.3626 -2161.3626 2275.956 -132.56539 -16.898187 6977.3317 -2161.3626 0 1917600 -2161.5419 -2161.5419 -253.31282 -882.03631 -80.571514 202.66935 -2161.5419 0 1917700 -2161.5524 -2161.5524 -142.09011 -106.22615 -103.20217 -216.842 -2161.5524 0 1917800 -2161.5525 -2161.5525 0.16260916 11.68651 -3.6966649 -7.5020178 -2161.5525 0 1917900 -2161.5526 -2161.5526 -0.73331411 -0.73706964 -0.73095368 -0.73191903 -2161.5526 0 1918000 -2161.5526 -2161.5526 -0.011295026 0.029343124 -0.027051321 -0.03617688 -2161.5526 0 1918100 -2161.5526 -2161.5526 0.22604101 0.29060536 0.24690237 0.14061528 -2161.5526 0 1918200 -2161.5526 -2161.5526 0.24618057 0.21889796 0.41375439 0.10588937 -2161.5526 0 1918300 -2161.5526 -2161.5526 -0.059431121 -0.022868625 -0.1198675 -0.035557236 -2161.5526 0 1918400 -2161.5526 -2161.5526 -0.0044846417 -0.029270372 0.035030685 -0.019214238 -2161.5526 0 1918500 -2161.5526 -2161.5526 0.022011692 -0.00058437658 0.07809194 -0.011472486 -2161.5526 0 1918600 -2161.5526 -2161.5526 0.09741203 0.13063978 0.1302016 0.031394718 -2161.5526 0 1918700 -2161.5526 -2161.5526 4.4865182e-06 -0.00033106866 -1.4842253e-05 0.00035937046 -2161.5526 0 1918800 -2161.5526 -2161.5526 5.6685887e-06 3.8555996e-05 -3.2875521e-06 -1.8262677e-05 -2161.5526 0 1918900 -2161.5526 -2161.5526 -1.950295e-06 1.8119802e-06 -3.2595674e-06 -4.4032976e-06 -2161.5526 0 1918980 -2161.5526 -2161.5526 -2.3780919e-07 -1.5754674e-08 -3.4467973e-07 -3.5299317e-07 -2161.5526 0 Loop time of 1.9868 on 1 procs for 1431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.36262069 -2161.55256412 -2161.55256412 Force two-norm initial, final = 26.6661 1.87194e-09 Force max component initial, final = 26.2003 1.32547e-09 Final line search alpha, max atom move = 1 1.32547e-09 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 73.22 Neigh | 0.28254 | 0.28254 | 0.28254 | 0.0 | 14.22 Comm | 0.080164 | 0.080164 | 0.080164 | 0.0 | 4.03 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.06 Other | | 0.1679 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 341 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918980 -2160.1151 -2160.1151 2034.6508 -202.18864 28.676686 6277.4643 -2160.1151 0 1919000 -2160.2499 -2160.2499 -536.49393 -2492.3099 1119.1923 -236.36412 -2160.2499 0 1919100 -2160.2658 -2160.2658 21.793676 -0.080532432 60.041072 5.4204891 -2160.2658 0 1919200 -2160.267 -2160.267 4.0809277 13.220912 -5.7096539 4.731525 -2160.267 0 1919300 -2160.2671 -2160.2671 2.2929488 -2.2683045 9.9233778 -0.77622686 -2160.2671 0 1919400 -2160.2671 -2160.2671 -0.54746134 -0.50528915 -0.68592583 -0.45116905 -2160.2671 0 1919500 -2160.2671 -2160.2671 -0.19772265 -0.21724753 0.018772429 -0.39469284 -2160.2671 0 1919600 -2160.2671 -2160.2671 0.49608515 0.9904768 0.053508966 0.4442697 -2160.2671 0 1919700 -2160.2671 -2160.2671 -0.044699014 -0.071256905 -0.074342275 0.011502139 -2160.2671 0 1919800 -2160.2671 -2160.2671 0.030408927 0.11593231 0.19948419 -0.22418971 -2160.2671 0 1919900 -2160.2671 -2160.2671 0.051772042 0.076906066 0.016776643 0.061633416 -2160.2671 0 1920000 -2160.2671 -2160.2671 6.7813916e-06 -0.00036723198 0.00019673775 0.00019083841 -2160.2671 0 1920051 -2160.2671 -2160.2671 0.00012370521 0.00023700717 0.00014785851 -1.3750059e-05 -2160.2671 0 Loop time of 1.63334 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.11509361 -2160.2671022 -2160.2671022 Force two-norm initial, final = 23.9939 1.06101e-06 Force max component initial, final = 23.5857 8.91018e-07 Final line search alpha, max atom move = 1 8.91018e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 66.32 Neigh | 0.35211 | 0.35211 | 0.35211 | 0.0 | 21.56 Comm | 0.070438 | 0.070438 | 0.070438 | 0.0 | 4.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.1264 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 424 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920051 -2159.0582 -2159.0582 1706.4707 -286.40954 38.725623 5367.0961 -2159.0582 0 1920100 -2159.165 -2159.165 4.0427635 40.051864 8.8148631 -36.738436 -2159.165 0 1920200 -2159.1713 -2159.1713 22.912335 21.95492 8.9491718 37.832913 -2159.1713 0 1920300 -2159.1713 -2159.1713 2.1392124 1.4812616 2.4294383 2.5069371 -2159.1713 0 1920400 -2159.1713 -2159.1713 -1.2207013 -1.7332317 -3.3176493 1.3887772 -2159.1713 0 1920500 -2159.1714 -2159.1714 -0.39230672 -0.76055206 0.20681031 -0.6231784 -2159.1714 0 1920532 -2159.1714 -2159.1714 0.0554544 -0.030850695 0.069304199 0.1279097 -2159.1714 0 Loop time of 0.856096 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.05819538 -2159.17135305 -2159.17135305 Force two-norm initial, final = 20.5405 0.000717493 Force max component initial, final = 20.176 0.000480835 Final line search alpha, max atom move = 1 0.000480835 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48516 | 0.48516 | 0.48516 | 0.0 | 56.67 Neigh | 0.2738 | 0.2738 | 0.2738 | 0.0 | 31.98 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 4.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.05 Other | | 0.05726 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 330 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920532 -2158.18 -2158.18 1397.6656 -317.8571 22.508899 4488.345 -2158.18 0 1920600 -2158.2578 -2158.2578 -194.94831 -197.02587 -269.95711 -117.86194 -2158.2578 0 1920700 -2158.2598 -2158.2598 -1.7451342 70.137947 -46.048127 -29.325223 -2158.2598 0 1920800 -2158.26 -2158.26 -1.6097149 -2.4072786 -1.9956418 -0.42622419 -2158.26 0 1920900 -2158.26 -2158.26 1.0840461 0.31509035 -4.1296821 7.0667301 -2158.26 0 1921000 -2158.26 -2158.26 -2.5399842 -0.28813074 -4.3845233 -2.9472987 -2158.26 0 1921100 -2158.26 -2158.26 -0.10252814 -0.15657953 -0.047619059 -0.10338583 -2158.26 0 1921200 -2158.26 -2158.26 0.060112928 -0.016173976 0.013209935 0.18330282 -2158.26 0 1921238 -2158.26 -2158.26 -0.099330503 -0.11553762 -0.10663484 -0.075819055 -2158.26 0 Loop time of 1.20497 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 = energy tolerance Energy initial, next-to-last, final = -2158.17997634 -2158.2600453 -2158.2600453 Force two-norm initial, final = 17.1979 0.000669093 Force max component initial, final = 16.8804 0.00043472 Final line search alpha, max atom move = 1 0.00043472 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71124 | 0.71124 | 0.71124 | 0.0 | 59.03 Neigh | 0.35446 | 0.35446 | 0.35446 | 0.0 | 29.42 Comm | 0.055363 | 0.055363 | 0.055363 | 0.0 | 4.59 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.08311 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 430 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921238 -2157.4724 -2157.4724 1142.0192 -265.99581 45.760113 3646.2933 -2157.4724 0 1921300 -2157.5243 -2157.5243 -61.776474 3.6709077 -246.2934 57.293071 -2157.5243 0 1921400 -2157.5257 -2157.5257 -22.570604 -82.927067 49.202304 -33.987049 -2157.5257 0 1921500 -2157.5258 -2157.5258 -0.15479955 0.57799187 -0.35972414 -0.68266639 -2157.5258 0 1921600 -2157.5258 -2157.5258 -0.36051183 0.67827607 -2.8090485 1.049237 -2157.5258 0 1921700 -2157.5258 -2157.5258 -0.1238757 -0.19272334 -0.19859883 0.019695076 -2157.5258 0 1921800 -2157.5258 -2157.5258 -0.28179877 -0.43502727 -0.44463045 0.034261402 -2157.5258 0 1921897 -2157.5258 -2157.5258 0.026367925 -0.025890292 0.056774794 0.048219272 -2157.5258 0 Loop time of 1.13593 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.47244042 -2157.52577041 -2157.52577041 Force two-norm initial, final = 13.9747 0.000483957 Force max component initial, final = 13.7189 0.000213673 Final line search alpha, max atom move = 1 0.000213673 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66603 | 0.66603 | 0.66603 | 0.0 | 58.63 Neigh | 0.34328 | 0.34328 | 0.34328 | 0.0 | 30.22 Comm | 0.048396 | 0.048396 | 0.048396 | 0.0 | 4.26 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.0775 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 360 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921897 -2156.9274 -2156.9274 848.87693 -266.89457 27.847121 2785.6782 -2156.9274 0 1921900 -2156.9296 -2156.9296 491.09894 269.38024 210.05429 993.86231 -2156.9296 0 1922000 -2156.9584 -2156.9584 -43.740035 90.405741 -119.93582 -101.69002 -2156.9584 0 1922100 -2156.9593 -2156.9593 0.76447012 1.3394365 1.1368265 -0.18285264 -2156.9593 0 1922200 -2156.9593 -2156.9593 0.12078946 -2.3719146 -3.0713104 5.8055933 -2156.9593 0 1922300 -2156.9593 -2156.9593 0.18822167 0.14466981 0.14636813 0.27362705 -2156.9593 0 1922400 -2156.9593 -2156.9593 -0.13621998 -0.072379089 -0.015792758 -0.3204881 -2156.9593 0 1922500 -2156.9593 -2156.9593 -0.00073553483 -0.001831497 0.0006024326 -0.00097754004 -2156.9593 0 1922600 -2156.9593 -2156.9593 0.00022018097 -0.00051562173 0.00013974308 0.0010364216 -2156.9593 0 1922700 -2156.9593 -2156.9593 -3.7716035e-07 3.1606529e-06 -7.6414498e-06 3.3493159e-06 -2156.9593 0 1922789 -2156.9593 -2156.9593 9.12275e-08 1.4401979e-05 -9.1925744e-06 -4.9357224e-06 -2156.9593 0 Loop time of 1.40841 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.92735157 -2156.95928979 -2156.95928979 Force two-norm initial, final = 10.6994 6.72541e-08 Force max component initial, final = 10.4843 5.42193e-08 Final line search alpha, max atom move = 1 5.42193e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90018 | 0.90018 | 0.90018 | 0.0 | 63.91 Neigh | 0.34198 | 0.34198 | 0.34198 | 0.0 | 24.28 Comm | 0.061032 | 0.061032 | 0.061032 | 0.0 | 4.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.05 Other | | 0.1043 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 414 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922789 -2156.5369 -2156.5369 615.8976 -177.54006 20.099969 2005.1329 -2156.5369 0 1922800 -2156.5499 -2156.5499 386.25287 124.06691 -90.960145 1125.6518 -2156.5499 0 1922900 -2156.5534 -2156.5534 14.424365 22.903722 15.473769 4.8956033 -2156.5534 0 1923000 -2156.5536 -2156.5536 -1.1980741 -0.38659488 -3.3153371 0.10770958 -2156.5536 0 1923100 -2156.5536 -2156.5536 -0.10065221 -0.44746813 0.016469599 0.1290419 -2156.5536 0 1923200 -2156.5536 -2156.5536 -0.10411203 -0.046611229 -0.22477578 -0.040949094 -2156.5536 0 1923300 -2156.5536 -2156.5536 -0.008728264 -0.035252889 0.01988797 -0.010819873 -2156.5536 0 1923400 -2156.5536 -2156.5536 -0.0094702508 -0.02235164 0.0029349911 -0.0089941037 -2156.5536 0 1923500 -2156.5536 -2156.5536 0.0022733518 -0.091227977 0.070427006 0.027621026 -2156.5536 0 1923600 -2156.5536 -2156.5536 -0.00023641853 0.0024254936 0.0011488111 -0.0042835603 -2156.5536 0 1923700 -2156.5536 -2156.5536 -8.1091852e-05 -0.00017264181 5.1218265e-06 -7.5755577e-05 -2156.5536 0 1923787 -2156.5536 -2156.5536 -0.00015094474 -0.00017995349 -0.00017962553 -9.3255191e-05 -2156.5536 0 Loop time of 1.40944 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.53691147 -2156.55363634 -2156.55363634 Force two-norm initial, final = 7.69569 1.03904e-06 Force max component initial, final = 7.54856 6.77596e-07 Final line search alpha, max atom move = 1 6.77596e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 71.67 Neigh | 0.22359 | 0.22359 | 0.22359 | 0.0 | 15.86 Comm | 0.057572 | 0.057572 | 0.057572 | 0.0 | 4.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.117 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 268 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923787 -2156.2959 -2156.2959 376.23446 -112.96248 4.8335424 1236.8323 -2156.2959 0 1923800 -2156.3009 -2156.3009 -20.684692 -13.468449 -12.266714 -36.318913 -2156.3009 0 1923900 -2156.3023 -2156.3023 52.328317 -5.1072637 65.270918 96.821297 -2156.3023 0 1924000 -2156.3023 -2156.3023 0.82942853 -0.64249335 0.69090978 2.4398692 -2156.3023 0 1924100 -2156.3023 -2156.3023 -0.062487906 -0.45328867 0.18300079 0.082824163 -2156.3023 0 1924200 -2156.3023 -2156.3023 -0.069769399 -0.067731666 -0.095645119 -0.045931412 -2156.3023 0 1924300 -2156.3023 -2156.3023 0.0011177988 -0.03228819 0.0062368948 0.029404692 -2156.3023 0 1924369 -2156.3023 -2156.3023 0.0016010814 -0.00067992087 0.0036755342 0.0018076307 -2156.3023 0 Loop time of 0.902834 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 = -2156.2958662 -2156.30228956 -2156.30228956 Force two-norm initial, final = 4.74781 1.76254e-05 Force max component initial, final = 4.65709 1.38411e-05 Final line search alpha, max atom move = 1 1.38411e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59051 | 0.59051 | 0.59051 | 0.0 | 65.41 Neigh | 0.20364 | 0.20364 | 0.20364 | 0.0 | 22.56 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 4.34 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.06884 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 244 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924369 -2156.2009 -2156.2009 146.20034 -35.958256 -2.0194756 476.57874 -2156.2009 0 1924400 -2156.2018 -2156.2018 2.0575494 -0.52041095 7.2705976 -0.57753827 -2156.2018 0 1924500 -2156.2019 -2156.2019 -3.1230551 -4.6878192 -4.7635011 0.082154871 -2156.2019 0 1924600 -2156.2019 -2156.2019 0.13200006 0.32382791 0.038742403 0.033429871 -2156.2019 0 1924636 -2156.2019 -2156.2019 0.23267912 0.22432256 0.32557741 0.14813739 -2156.2019 0 Loop time of 0.449856 on 1 procs for 267 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.20085246 -2156.20186458 -2156.20186458 Force two-norm initial, final = 1.82879 0.00174965 Force max component initial, final = 1.79469 0.00122611 Final line search alpha, max atom move = 1 0.00122611 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26954 | 0.26954 | 0.26954 | 0.0 | 59.92 Neigh | 0.12793 | 0.12793 | 0.12793 | 0.0 | 28.44 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 4.54 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.05 Other | | 0.03166 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 156 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924636 -2156.2507 -2156.2507 -52.926292 47.227704 -0.21347226 -205.79311 -2156.2507 0 1924700 -2156.2509 -2156.2509 -2.0935363 -5.1882057 3.6891858 -4.7815892 -2156.2509 0 1924800 -2156.2509 -2156.2509 -0.26833859 -0.32047406 -0.52009413 0.03555241 -2156.2509 0 1924900 -2156.2509 -2156.2509 0.066338186 -0.091146627 0.027451536 0.26270965 -2156.2509 0 1924953 -2156.2509 -2156.2509 0.14729425 0.13930513 0.06727966 0.23529796 -2156.2509 0 Loop time of 0.461976 on 1 procs for 317 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 = -2156.25072474 -2156.2509382 -2156.2509382 Force two-norm initial, final = 0.809353 0.00106273 Force max component initial, final = 0.775008 0.000886123 Final line search alpha, max atom move = 1 0.000886123 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32208 | 0.32208 | 0.32208 | 0.0 | 69.72 Neigh | 0.082843 | 0.082843 | 0.082843 | 0.0 | 17.93 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 4.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.07 Other | | 0.03726 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924953 -2156.4455 -2156.4455 -288.72744 71.701545 -0.36860607 -937.51525 -2156.4455 0 1925000 -2156.4491 -2156.4491 -2.2860955 -19.722723 6.8617416 6.002695 -2156.4491 0 1925100 -2156.4493 -2156.4493 -24.288563 -49.074308 -10.236968 -13.554411 -2156.4493 0 1925200 -2156.4493 -2156.4493 -1.4432422 -4.2549823 0.66173308 -0.73647727 -2156.4493 0 1925300 -2156.4493 -2156.4493 -0.61378102 -0.88224954 -0.1810349 -0.77805862 -2156.4493 0 1925400 -2156.4493 -2156.4493 -0.047039102 -0.37048918 0.26368127 -0.034309387 -2156.4493 0 1925500 -2156.4493 -2156.4493 0.2018899 0.4647011 0.3684269 -0.2274583 -2156.4493 0 1925600 -2156.4493 -2156.4493 -0.052106028 0.0010647903 -0.21440917 0.057026295 -2156.4493 0 1925650 -2156.4493 -2156.4493 -0.12154535 -0.035324877 -0.12942246 -0.19988871 -2156.4493 0 Loop time of 0.998175 on 1 procs for 697 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 = -2156.44545168 -2156.44934296 -2156.44934296 Force two-norm initial, final = 3.59462 0.00109525 Force max component initial, final = 3.53058 0.000752756 Final line search alpha, max atom move = 1 0.000752756 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70523 | 0.70523 | 0.70523 | 0.0 | 70.65 Neigh | 0.16917 | 0.16917 | 0.16917 | 0.0 | 16.95 Comm | 0.041254 | 0.041254 | 0.041254 | 0.0 | 4.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.08177 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 206 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925650 -2156.7877 -2156.7877 -502.96734 140.32074 -21.047136 -1628.1756 -2156.7877 0 1925700 -2156.7991 -2156.7991 -3.6731458 -68.282716 -42.654247 99.917525 -2156.7991 0 1925800 -2156.7997 -2156.7997 13.051207 8.2476607 14.786201 16.11976 -2156.7997 0 1925900 -2156.7997 -2156.7997 0.29877429 0.26486346 0.32750928 0.30395011 -2156.7997 0 1926000 -2156.7997 -2156.7997 -0.0096089155 0.061980777 0.053355007 -0.14416253 -2156.7997 0 1926100 -2156.7997 -2156.7997 -0.018345457 0.010472952 -0.024650439 -0.040858884 -2156.7997 0 1926200 -2156.7997 -2156.7997 -0.014921532 0.028468186 -0.088773809 0.015541027 -2156.7997 0 1926285 -2156.7997 -2156.7997 0.00086006755 0.0039332179 -0.0061717974 0.0048187822 -2156.7997 0 Loop time of 0.991547 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.78769309 -2156.799661 -2156.799661 Force two-norm initial, final = 6.24786 3.72435e-05 Force max component initial, final = 6.13095 2.32367e-05 Final line search alpha, max atom move = 1 2.32367e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65598 | 0.65598 | 0.65598 | 0.0 | 66.16 Neigh | 0.21433 | 0.21433 | 0.21433 | 0.0 | 21.62 Comm | 0.046285 | 0.046285 | 0.046285 | 0.0 | 4.67 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.07422 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 262 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926285 -2157.283 -2157.283 -716.05553 191.19558 -32.049895 -2307.3123 -2157.283 0 1926300 -2157.3014 -2157.3014 -545.56867 -25.323925 -316.60762 -1294.7745 -2157.3014 0 1926400 -2157.3072 -2157.3072 26.673103 -30.841548 22.830569 88.030288 -2157.3072 0 1926500 -2157.3075 -2157.3075 2.1919465 23.182633 -1.6753888 -14.931404 -2157.3075 0 1926600 -2157.3075 -2157.3075 -0.38593737 0.087228505 -0.94555653 -0.29948408 -2157.3075 0 1926700 -2157.3075 -2157.3075 -0.19771133 -0.50795869 -0.46920444 0.38402916 -2157.3075 0 1926800 -2157.3076 -2157.3076 0.015010623 0.0090427996 0.01507565 0.020913421 -2157.3076 0 1926900 -2157.3076 -2157.3076 0.0041441383 0.0048130516 -0.0083363011 0.015955664 -2157.3076 0 1927000 -2157.3076 -2157.3076 -0.0011186413 0.002643581 0.00211543 -0.0081149349 -2157.3076 0 1927100 -2157.3076 -2157.3076 -1.7603663e-07 1.5772009e-05 2.1577551e-07 -1.6515895e-05 -2157.3076 0 1927124 -2157.3076 -2157.3076 4.9800655e-06 2.2404472e-06 7.6550901e-06 5.0446591e-06 -2157.3076 0 Loop time of 1.31036 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.28301068 -2157.30755027 -2157.30755027 Force two-norm initial, final = 8.85134 4.39803e-08 Force max component initial, final = 8.68684 2.88147e-08 Final line search alpha, max atom move = 1 2.88147e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84945 | 0.84945 | 0.84945 | 0.0 | 64.83 Neigh | 0.30511 | 0.30511 | 0.30511 | 0.0 | 23.28 Comm | 0.056612 | 0.056612 | 0.056612 | 0.0 | 4.32 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.09824 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 372 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927124 -2157.9393 -2157.9393 -916.10069 235.87403 -27.445888 -2956.7302 -2157.9393 0 1927200 -2157.9785 -2157.9785 -113.65164 -300.24409 -72.70439 31.993573 -2157.9785 0 1927300 -2157.9806 -2157.9806 52.541873 7.4096268 148.09935 2.1166403 -2157.9806 0 1927400 -2157.9808 -2157.9808 -5.8343845 -22.524967 3.9561596 1.0656536 -2157.9808 0 1927500 -2157.9808 -2157.9808 -0.60826069 -1.0676947 -0.50974409 -0.24734325 -2157.9808 0 1927600 -2157.9808 -2157.9808 -0.21515474 -0.36306168 -0.39206055 0.10965802 -2157.9808 0 1927700 -2157.9808 -2157.9808 0.042136103 -0.43974583 0.30971978 0.25643436 -2157.9808 0 1927800 -2157.9808 -2157.9808 -0.41805034 -0.45511428 -0.60285018 -0.19618656 -2157.9808 0 1927900 -2157.9808 -2157.9808 0.23706142 0.45368484 0.70856852 -0.45106911 -2157.9808 0 1927935 -2157.9808 -2157.9808 -0.029075715 0.14670298 0.073641583 -0.30757171 -2157.9808 0 Loop time of 1.35831 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.93925027 -2157.98076279 -2157.98076279 Force two-norm initial, final = 11.3407 0.00145746 Force max component initial, final = 11.1292 0.00115771 Final line search alpha, max atom move = 1 0.00115771 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81748 | 0.81748 | 0.81748 | 0.0 | 60.18 Neigh | 0.38346 | 0.38346 | 0.38346 | 0.0 | 28.23 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 4.49 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.09553 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 466 Dangerous builds = 318 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927935 -2158.7639 -2158.7639 -1149.2141 233.03615 -44.308086 -3636.3705 -2158.7639 0 1928000 -2158.8247 -2158.8247 5.1798729 -0.33162769 3.1080041 12.763242 -2158.8247 0 1928100 -2158.8274 -2158.8274 -4.5359202 -2.8312312 -3.5512007 -7.2253287 -2158.8274 0 1928200 -2158.8275 -2158.8275 13.727908 11.036301 12.933702 17.213721 -2158.8275 0 1928300 -2158.8275 -2158.8275 -0.38369226 -0.92465738 0.36078143 -0.58720081 -2158.8275 0 1928400 -2158.8275 -2158.8275 -0.16498013 -0.30846907 0.3827336 -0.56920494 -2158.8275 0 1928500 -2158.8275 -2158.8275 -0.025400165 0.16070562 -0.055627059 -0.18127906 -2158.8275 0 1928600 -2158.8275 -2158.8275 0.18680608 0.19524957 0.02583807 0.3393306 -2158.8275 0 1928700 -2158.8275 -2158.8275 -0.032583158 0.077595394 -0.1596447 -0.015700173 -2158.8275 0 1928800 -2158.8275 -2158.8275 -0.0081835641 -0.0035027791 -0.034411028 0.013363114 -2158.8275 0 1928869 -2158.8275 -2158.8275 -0.0050801333 -0.026388238 0.0081326844 0.0030151541 -2158.8275 0 Loop time of 1.38409 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.76391097 -2158.82753275 -2158.82753275 Force two-norm initial, final = 13.929 0.000145109 Force max component initial, final = 13.6833 9.92554e-05 Final line search alpha, max atom move = 1 9.92554e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96673 | 0.96673 | 0.96673 | 0.0 | 69.85 Neigh | 0.25016 | 0.25016 | 0.25016 | 0.0 | 18.07 Comm | 0.056587 | 0.056587 | 0.056587 | 0.0 | 4.09 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1096 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 302 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928869 -2159.7659 -2159.7659 -1368.3174 233.18931 -56.462673 -4281.6789 -2159.7659 0 1928900 -2159.848 -2159.848 -171.0531 -282.61074 -67.813404 -162.73515 -2159.848 0 1929000 -2159.8552 -2159.8552 -299.92436 -150.8682 -607.73466 -141.17022 -2159.8552 0 1929100 -2159.856 -2159.856 -9.8315283 -35.606631 22.883494 -16.771447 -2159.856 0 1929200 -2159.856 -2159.856 -0.53162249 -0.98552889 3.1414183 -3.7507569 -2159.856 0 1929300 -2159.856 -2159.856 -1.0465713 -1.1704612 -0.68363411 -1.2856187 -2159.856 0 1929400 -2159.856 -2159.856 0.30498904 1.2509778 -1.0794948 0.74348414 -2159.856 0 1929500 -2159.856 -2159.856 -0.14250138 -0.21782311 0.017119329 -0.22680036 -2159.856 0 1929600 -2159.856 -2159.856 0.035850655 0.044334215 -0.06668068 0.12989843 -2159.856 0 1929700 -2159.856 -2159.856 -0.00012132828 -0.00056761805 0.00057669544 -0.00037306223 -2159.856 0 1929736 -2159.856 -2159.856 -0.00035898047 0.0020781703 -0.0041971498 0.0010420381 -2159.856 0 Loop time of 1.41943 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.7659011 -2159.85600795 -2159.85600795 Force two-norm initial, final = 16.39 1.80541e-05 Force max component initial, final = 16.1055 1.57814e-05 Final line search alpha, max atom move = 1 1.57814e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8734 | 0.8734 | 0.8734 | 0.0 | 61.53 Neigh | 0.37921 | 0.37921 | 0.37921 | 0.0 | 26.72 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 4.45 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.1026 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 458 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929736 -2160.9518 -2160.9518 -1569.8113 202.1587 -28.844742 -4882.7479 -2160.9518 0 1929800 -2161.0664 -2161.0664 -2.6542353 -80.210732 209.59059 -137.34256 -2161.0664 0 1929900 -2161.0718 -2161.0718 45.411232 85.682793 18.677705 31.873197 -2161.0718 0 1930000 -2161.0719 -2161.0719 1.2740745 -10.556378 4.6106626 9.7679389 -2161.0719 0 1930100 -2161.0719 -2161.0719 -5.6633847 -13.897613 -0.24682198 -2.8457189 -2161.0719 0 1930200 -2161.0719 -2161.0719 -0.0027619429 0.3047499 -0.23885643 -0.074179295 -2161.0719 0 1930300 -2161.0719 -2161.0719 0.15638578 0.4958546 -0.32600163 0.29930437 -2161.0719 0 1930400 -2161.0719 -2161.0719 0.068112686 -0.065146358 -0.036624869 0.30610929 -2161.0719 0 1930482 -2161.0719 -2161.0719 -0.040144054 -0.17014308 0.023784867 0.025926053 -2161.0719 0 Loop time of 1.2433 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.95180158 -2161.07193473 -2161.07193473 Force two-norm initial, final = 18.6773 0.000697904 Force max component initial, final = 18.3583 0.000639345 Final line search alpha, max atom move = 1 0.000639345 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75496 | 0.75496 | 0.75496 | 0.0 | 60.72 Neigh | 0.34311 | 0.34311 | 0.34311 | 0.0 | 27.60 Comm | 0.055726 | 0.055726 | 0.055726 | 0.0 | 4.48 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.0887 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48212 ave 48212 max 48212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48212 Ave neighs/atom = 415.621 Neighbor list builds = 414 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930482 -2162.3229 -2162.3229 -1783.1471 127.08745 -0.70613077 -5475.8225 -2162.3229 0 1930500 -2162.4523 -2162.4523 -3.1572762 371.00377 17.356873 -397.83247 -2162.4523 0 1930600 -2162.4724 -2162.4724 -8.8045756 66.353128 -142.78291 50.016058 -2162.4724 0 1930700 -2162.4755 -2162.4755 11.270566 6.7525978 16.114486 10.944614 -2162.4755 0 1930800 -2162.4757 -2162.4757 3.3684321 1.9814138 2.9237226 5.2001598 -2162.4757 0 1930900 -2162.4757 -2162.4757 -1.635923 -1.457369 -2.9150672 -0.53533264 -2162.4757 0 1931000 -2162.4757 -2162.4757 0.68581562 -1.1605886 1.6124841 1.6055513 -2162.4757 0 1931100 -2162.4757 -2162.4757 -0.71783792 -0.56304944 -0.72890503 -0.86155929 -2162.4757 0 1931200 -2162.4757 -2162.4757 -0.70980534 -0.01184351 -1.2789674 -0.83860514 -2162.4757 0 1931300 -2162.4757 -2162.4757 0.024999011 0.04506142 -0.043602433 0.073538045 -2162.4757 0 1931400 -2162.4757 -2162.4757 0.47564608 0.68028103 0.67114826 0.075508966 -2162.4757 0 1931500 -2162.4757 -2162.4757 -0.038397833 0.00084798086 0.018425151 -0.13446663 -2162.4757 0 1931600 -2162.4757 -2162.4757 0.036944599 -0.015908152 -0.044420159 0.17116211 -2162.4757 0 1931700 -2162.4757 -2162.4757 -0.10307559 -0.12979817 -0.2134326 0.034004012 -2162.4757 0 1931800 -2162.4757 -2162.4757 -0.020940272 -0.030983646 -0.028858592 -0.002978578 -2162.4757 0 1931900 -2162.4757 -2162.4757 0.000112793 -0.00083162519 0.00026416199 0.0009058422 -2162.4757 0 1931949 -2162.4757 -2162.4757 -0.017417338 -0.020501805 -0.014540075 -0.017210134 -2162.4757 0 Loop time of 2.16743 on 1 procs for 1467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.32288469 -2162.47568622 -2162.47568622 Force two-norm initial, final = 20.9262 0.000114583 Force max component initial, final = 20.5778 7.6995e-05 Final line search alpha, max atom move = 1 7.6995e-05 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 68.26 Neigh | 0.42247 | 0.42247 | 0.42247 | 0.0 | 19.49 Comm | 0.091734 | 0.091734 | 0.091734 | 0.0 | 4.23 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.06 Other | | 0.1722 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 514 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931949 -2163.8665 -2163.8665 -1940.7302 14.893327 29.656868 -5866.7409 -2163.8665 0 1932000 -2164.0413 -2164.0413 112.09408 42.045169 185.97445 108.26261 -2164.0413 0 1932100 -2164.0477 -2164.0477 -128.15516 -78.269873 -230.55517 -75.640438 -2164.0477 0 1932200 -2164.0485 -2164.0485 1.0087927 4.1640112 4.0198408 -5.1574739 -2164.0485 0 1932300 -2164.0485 -2164.0485 -1.60329 -0.83780435 -1.9736305 -1.9984352 -2164.0485 0 1932400 -2164.0486 -2164.0486 5.2616104 0.050795506 1.5192645 14.214771 -2164.0486 0 1932500 -2164.0486 -2164.0486 -0.51698782 1.0262343 -0.66596213 -1.9112356 -2164.0486 0 1932600 -2164.0486 -2164.0486 0.0011596671 -0.29365122 -0.051819513 0.34894973 -2164.0486 0 1932700 -2164.0486 -2164.0486 0.14363622 0.12984389 0.14853408 0.1525307 -2164.0486 0 1932800 -2164.0486 -2164.0486 -0.014210067 0.085700672 -0.017705728 -0.11062514 -2164.0486 0 1932813 -2164.0486 -2164.0486 -0.056372849 0.0028632582 -0.059880536 -0.11210127 -2164.0486 0 Loop time of 1.41333 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.86653281 -2164.0485545 -2164.0485545 Force two-norm initial, final = 22.4189 0.000483488 Force max component initial, final = 22.0346 0.000421052 Final line search alpha, max atom move = 1 0.000421052 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89806 | 0.89806 | 0.89806 | 0.0 | 63.54 Neigh | 0.35094 | 0.35094 | 0.35094 | 0.0 | 24.83 Comm | 0.061362 | 0.061362 | 0.061362 | 0.0 | 4.34 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1019 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 428 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932813 -2165.5423 -2165.5423 -2065.6702 -157.10515 105.47088 -6145.3763 -2165.5423 0 1932900 -2165.7409 -2165.7409 -167.7817 -268.32365 -86.03285 -148.98858 -2165.7409 0 1933000 -2165.7449 -2165.7449 1.8359457 -0.56041923 -6.7872182 12.855474 -2165.7449 0 1933100 -2165.7449 -2165.7449 9.0840576 7.6294458 8.692839 10.929888 -2165.7449 0 1933200 -2165.7449 -2165.7449 -0.24300251 1.158862 0.11839751 -2.0062671 -2165.7449 0 1933300 -2165.745 -2165.745 -0.060254047 -0.21553917 -0.083921186 0.11869822 -2165.745 0 1933400 -2165.745 -2165.745 0.031150774 0.18127353 0.13261754 -0.22043875 -2165.745 0 1933500 -2165.745 -2165.745 -0.020592673 0.028325313 -0.071601728 -0.018501603 -2165.745 0 1933600 -2165.745 -2165.745 0.0031668986 0.0035590257 0.0023321417 0.0036095284 -2165.745 0 1933671 -2165.745 -2165.745 -2.6494056e-05 -3.4700532e-05 -2.2993485e-05 -2.1788152e-05 -2165.745 0 Loop time of 1.41256 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.54231553 -2165.74495492 -2165.74495492 Force two-norm initial, final = 23.4887 2.65887e-07 Force max component initial, final = 23.0673 1.30157e-07 Final line search alpha, max atom move = 1 1.30157e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86378 | 0.86378 | 0.86378 | 0.0 | 61.15 Neigh | 0.38457 | 0.38457 | 0.38457 | 0.0 | 27.23 Comm | 0.062707 | 0.062707 | 0.062707 | 0.0 | 4.44 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.05 Other | | 0.1006 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 470 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933671 -2167.2697 -2167.2697 -2067.0864 -400.23395 229.35369 -6030.3791 -2167.2697 0 1933700 -2167.4494 -2167.4494 244.65111 -487.47108 1522.6675 -301.24309 -2167.4494 0 1933800 -2167.4694 -2167.4694 -101.46109 -42.314778 -173.04145 -89.02705 -2167.4694 0 1933900 -2167.4708 -2167.4708 10.362003 21.513024 -9.1098952 18.682881 -2167.4708 0 1934000 -2167.4709 -2167.4709 1.6096171 2.9754157 0.73011115 1.1233244 -2167.4709 0 1934100 -2167.4709 -2167.4709 0.89951219 0.96740153 2.0268887 -0.29575369 -2167.4709 0 1934200 -2167.471 -2167.471 -2.3529764 -0.63374398 -0.97643695 -5.4487483 -2167.471 0 1934300 -2167.471 -2167.471 -0.42663939 -0.40079017 -1.7895277 0.91039967 -2167.471 0 1934400 -2167.471 -2167.471 0.52980881 0.52726349 0.55108106 0.51108186 -2167.471 0 1934500 -2167.471 -2167.471 -0.065040004 0.010633764 -0.09964346 -0.10611032 -2167.471 0 1934600 -2167.471 -2167.471 0.001806928 -0.0005164723 0.0037991382 0.0021381183 -2167.471 0 1934700 -2167.471 -2167.471 0.0022861418 -0.0095493659 0.0049536167 0.011454175 -2167.471 0 1934784 -2167.471 -2167.471 -0.0020761443 -0.0021663833 -0.0019843605 -0.0020776891 -2167.471 0 Loop time of 1.79553 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.26965767 -2167.47095368 -2167.47095368 Force two-norm initial, final = 23.1096 1.35024e-05 Force max component initial, final = 22.6218 8.12112e-06 Final line search alpha, max atom move = 1 8.12112e-06 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 62.40 Neigh | 0.46527 | 0.46527 | 0.46527 | 0.0 | 25.91 Comm | 0.078806 | 0.078806 | 0.078806 | 0.0 | 4.39 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1298 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 570 Dangerous builds = 407 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934784 -2168.9048 -2168.9048 -1949.7374 -684.25351 385.4186 -5550.3774 -2168.9048 0 1934800 -2169.0493 -2169.0493 -578.05844 -832.72471 -1872.7223 971.27167 -2169.0493 0 1934900 -2169.0745 -2169.0745 14.549491 1.5314479 27.016004 15.101021 -2169.0745 0 1935000 -2169.0748 -2169.0748 6.3961299 9.5264034 16.954645 -7.2926587 -2169.0748 0 1935100 -2169.0748 -2169.0748 13.013467 -29.419133 41.803482 26.656051 -2169.0748 0 1935200 -2169.0748 -2169.0748 -0.055654083 -6.7252497 -0.017617803 6.5759053 -2169.0748 0 1935300 -2169.0748 -2169.0748 3.8801129 3.5521086 7.0785822 1.009648 -2169.0748 0 1935400 -2169.0748 -2169.0748 -3.3671514 -5.0855562 0.29018788 -5.3060859 -2169.0748 0 1935500 -2169.0748 -2169.0748 0.031411002 0.073005669 0.025881399 -0.0046540617 -2169.0748 0 1935600 -2169.0748 -2169.0748 0.00047178514 0.0081885429 -0.0056683692 -0.0011048183 -2169.0748 0 1935700 -2169.0748 -2169.0748 1.0223386e-05 7.0044452e-06 1.4058656e-05 9.6070581e-06 -2169.0748 0 1935800 -2169.0748 -2169.0748 1.8257715e-08 1.3519373e-07 2.8442179e-09 -8.32648e-08 -2169.0748 0 1935819 -2169.0748 -2169.0748 -8.6085414e-07 -8.3931785e-07 -1.0768985e-06 -6.6634611e-07 -2169.0748 0 Loop time of 1.65983 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.90484353 -2169.07482455 -2169.07482455 Force two-norm initial, final = 21.408 5.70856e-09 Force max component initial, final = 20.809 4.0352e-09 Final line search alpha, max atom move = 1 4.0352e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 62.91 Neigh | 0.42041 | 0.42041 | 0.42041 | 0.0 | 25.33 Comm | 0.072827 | 0.072827 | 0.072827 | 0.0 | 4.39 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.06 Other | | 0.1211 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48310 ave 48310 max 48310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48310 Ave neighs/atom = 416.466 Neighbor list builds = 514 Dangerous builds = 372 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935819 -2170.2485 -2170.2485 -1568.2082 -975.71524 647.72473 -4376.6341 -2170.2485 0 1935900 -2170.352 -2170.352 -108.22747 63.095493 -596.48813 208.71022 -2170.352 0 1936000 -2170.3547 -2170.3547 -15.705744 -6.728493 -23.215819 -17.17292 -2170.3547 0 1936100 -2170.3548 -2170.3548 -1.7046164 1.1414938 -4.0431878 -2.2121551 -2170.3548 0 1936200 -2170.3548 -2170.3548 -3.7586263 -3.4498451 -4.4882763 -3.3377575 -2170.3548 0 1936300 -2170.3549 -2170.3549 1.3934121 0.20287376 3.4046062 0.57275632 -2170.3549 0 1936400 -2170.3549 -2170.3549 2.2001953 -3.3353679 1.8300727 8.1058812 -2170.3549 0 1936462 -2170.3549 -2170.3549 0.06882715 0.18413056 -0.013151077 0.035501971 -2170.3549 0 Loop time of 1.18121 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.2485451 -2170.35485439 -2170.35485439 Force two-norm initial, final = 17.2922 0.000724012 Force max component initial, final = 16.4 0.000689699 Final line search alpha, max atom move = 1 0.000689699 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64933 | 0.64933 | 0.64933 | 0.0 | 54.97 Neigh | 0.39931 | 0.39931 | 0.39931 | 0.0 | 33.80 Comm | 0.055067 | 0.055067 | 0.055067 | 0.0 | 4.66 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.05 Other | | 0.0768 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48318 ave 48318 max 48318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48318 Ave neighs/atom = 416.534 Neighbor list builds = 484 Dangerous builds = 345 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936462 -2171.0856 -2171.0856 -1013.7861 -1267.0858 947.78357 -2722.0561 -2171.0856 0 1936500 -2171.1215 -2171.1215 29.47932 68.366238 -42.080558 62.15228 -2171.1215 0 1936600 -2171.1248 -2171.1248 -113.02987 -118.35793 -192.15414 -28.577537 -2171.1248 0 1936700 -2171.1249 -2171.1249 -0.44469664 -0.29862851 -0.50819598 -0.52726542 -2171.1249 0 1936800 -2171.1249 -2171.1249 -0.15816711 -0.107301 -0.11006032 -0.25714 -2171.1249 0 1936900 -2171.1249 -2171.1249 0.10932621 0.1938245 -0.020614982 0.1547691 -2171.1249 0 1937000 -2171.1249 -2171.1249 -0.041244637 -0.22057619 0.2082412 -0.11139893 -2171.1249 0 1937100 -2171.1249 -2171.1249 0.011646083 -0.022376803 -0.044804502 0.10211955 -2171.1249 0 1937200 -2171.1249 -2171.1249 0.0066748371 0.015382837 0.014615045 -0.0099733701 -2171.1249 0 1937273 -2171.1249 -2171.1249 -0.00046372519 -0.0066150506 -0.0054328541 0.010656729 -2171.1249 0 Loop time of 1.23435 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.08557526 -2171.12488585 -2171.12488585 Force two-norm initial, final = 11.9656 7.46837e-05 Force max component initial, final = 10.196 3.99193e-05 Final line search alpha, max atom move = 1 3.99193e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81854 | 0.81854 | 0.81854 | 0.0 | 66.31 Neigh | 0.26663 | 0.26663 | 0.26663 | 0.0 | 21.60 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 4.29 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.09529 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 324 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937273 -2171.3051 -2171.3051 -232.64368 -1374.1972 1278.1251 -601.85895 -2171.3051 0 1937300 -2171.3079 -2171.3079 33.331861 9.8268103 59.456969 30.711802 -2171.3079 0 1937400 -2171.3081 -2171.3081 -1.6451617 -6.03287 -0.93166147 2.0290465 -2171.3081 0 1937500 -2171.3081 -2171.3081 -0.29080342 2.2609513 -1.4504235 -1.6829381 -2171.3081 0 1937600 -2171.3081 -2171.3081 -0.0048707575 0.0027312951 -0.046385967 0.0290424 -2171.3081 0 1937700 -2171.3081 -2171.3081 0.043893301 0.16202725 -0.042677147 0.012329797 -2171.3081 0 1937800 -2171.3081 -2171.3081 0.068888687 0.052896992 0.41999398 -0.26622491 -2171.3081 0 1937900 -2171.3081 -2171.3081 -0.0095755769 -0.019410744 -0.013297459 0.0039814728 -2171.3081 0 1938000 -2171.3081 -2171.3081 -0.0015710945 0.010754697 0.0022856634 -0.017753644 -2171.3081 0 1938060 -2171.3081 -2171.3081 0.00033904853 0.00065108551 0.00063492596 -0.00026886588 -2171.3081 0 Loop time of 1.09654 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.30510591 -2171.30814805 -2171.30814805 Force two-norm initial, final = 7.39565 3.56874e-06 Force max component initial, final = 5.14609 2.43857e-06 Final line search alpha, max atom move = 1 2.43857e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79592 | 0.79592 | 0.79592 | 0.0 | 72.58 Neigh | 0.15152 | 0.15152 | 0.15152 | 0.0 | 13.82 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 3.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.1045 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 184 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938060 -2170.972 -2170.972 445.22105 -1357.334 1440.7576 1252.2396 -2170.972 0 1938100 -2170.9802 -2170.9802 -100.67117 7.0746207 -262.65258 -46.435538 -2170.9802 0 1938200 -2170.9809 -2170.9809 13.19545 -1.9710868 5.1608757 36.396562 -2170.9809 0 1938300 -2170.9809 -2170.9809 -0.64574608 -0.90970839 -0.67710745 -0.35042241 -2170.9809 0 1938400 -2170.9809 -2170.9809 -0.86662357 -0.88474749 1.528522 -3.2436452 -2170.9809 0 1938500 -2170.9809 -2170.9809 0.23426028 0.4379541 0.12114892 0.14367782 -2170.9809 0 1938600 -2170.9809 -2170.9809 -0.11935104 -0.0058285661 -0.39264959 0.040425032 -2170.9809 0 1938700 -2170.9809 -2170.9809 0.04805828 0.10783575 -0.042724233 0.079063325 -2170.9809 0 1938800 -2170.9809 -2170.9809 0.1299534 0.048722943 0.18537952 0.15575774 -2170.9809 0 1938900 -2170.9809 -2170.9809 0.0048317132 0.0021242224 0.011294935 0.001075982 -2170.9809 0 1939000 -2170.9809 -2170.9809 0.013561597 0.022596475 0.0060509898 0.012037325 -2170.9809 0 1939093 -2170.9809 -2170.9809 -0.0020104104 -0.0021948125 -0.00079674065 -0.003039678 -2170.9809 0 Loop time of 1.45391 on 1 procs for 1033 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.97203733 -2170.98092337 -2170.98092337 Force two-norm initial, final = 8.822 1.4516e-05 Force max component initial, final = 5.39505 1.1382e-05 Final line search alpha, max atom move = 1 1.1382e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 72.04 Neigh | 0.22582 | 0.22582 | 0.22582 | 0.0 | 15.53 Comm | 0.058603 | 0.058603 | 0.058603 | 0.0 | 4.03 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.121 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 416.759 Neighbor list builds = 272 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939093 -2171.5573 -2171.5573 -811.68737 -160.94943 -138.66734 -2135.4453 -2171.5573 0 1939100 -2171.5729 -2171.5729 -164.53645 -303.15736 -294.27102 103.81903 -2171.5729 0 1939200 -2171.5809 -2171.5809 1.3926351 2.5218448 3.2547904 -1.5987299 -2171.5809 0 1939300 -2171.5809 -2171.5809 -1.6111882 0.96505368 -5.7247088 -0.07390944 -2171.5809 0 1939400 -2171.5809 -2171.5809 1.4881983 4.3379651 3.4995153 -3.3728855 -2171.5809 0 1939500 -2171.5809 -2171.5809 0.043451715 0.071012428 0.046288061 0.013054657 -2171.5809 0 1939600 -2171.5809 -2171.5809 0.046595879 0.051044717 0.008825548 0.079917372 -2171.5809 0 1939700 -2171.5809 -2171.5809 -0.28044272 -0.23669139 -0.33373008 -0.27090668 -2171.5809 0 1939800 -2171.5809 -2171.5809 0.11401255 0.032383676 0.23913841 0.07051556 -2171.5809 0 1939900 -2171.5809 -2171.5809 -0.00017912557 -0.00015484187 -0.0038033752 0.0034208404 -2171.5809 0 1940000 -2171.5809 -2171.5809 -0.00031771322 -0.00045805158 -0.00036422392 -0.00013086415 -2171.5809 0 1940100 -2171.5809 -2171.5809 -2.9372268e-05 -2.682407e-05 -2.7387011e-05 -3.3905724e-05 -2171.5809 0 1940200 -2171.5809 -2171.5809 5.3808224e-06 5.774931e-06 5.9995126e-06 4.3680235e-06 -2171.5809 0 1940300 -2171.5809 -2171.5809 -1.2350731e-08 -1.8747482e-08 1.2936081e-09 -1.9598319e-08 -2171.5809 0 1940355 -2171.5809 -2171.5809 1.9884154e-09 -9.3390527e-10 3.7397098e-09 3.1594417e-09 -2171.5809 0 Loop time of 1.73132 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.55727644 -2171.58093709 -2171.58093709 Force two-norm initial, final = 8.19241 2.75223e-11 Force max component initial, final = 7.99714 1.4002e-11 Final line search alpha, max atom move = 1 1.4002e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 73.98 Neigh | 0.2324 | 0.2324 | 0.2324 | 0.0 | 13.42 Comm | 0.069171 | 0.069171 | 0.069171 | 0.0 | 4.00 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1476 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 280 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940355 -2170.9859 -2170.9859 815.41824 -1330.2337 1605.3582 2171.1302 -2170.9859 0 1940400 -2171.0079 -2171.0079 -23.901937 38.135573 -14.83206 -95.009323 -2171.0079 0 1940500 -2171.0096 -2171.0096 -4.8755405 -5.0797503 -7.440292 -2.1065792 -2171.0096 0 1940600 -2171.0096 -2171.0096 0.091158243 -2.4669785 0.6635149 2.0769383 -2171.0096 0 1940700 -2171.0096 -2171.0096 -0.16228994 0.070380474 0.19421878 -0.75146906 -2171.0096 0 1940800 -2171.0096 -2171.0096 -0.78517707 -0.83642318 -1.0252087 -0.49389931 -2171.0096 0 1940900 -2171.0096 -2171.0096 -0.057476479 -0.017181065 -0.070959563 -0.08428881 -2171.0096 0 1941000 -2171.0096 -2171.0096 -1.3593933e-05 -8.608144e-05 0.00018410217 -0.00013880252 -2171.0096 0 1941100 -2171.0096 -2171.0096 -5.7497157e-05 -0.00021299966 -0.00051274659 0.00055325478 -2171.0096 0 1941200 -2171.0096 -2171.0096 -1.2238322e-08 -9.5057371e-09 -1.277989e-08 -1.4429338e-08 -2171.0096 0 1941250 -2171.0096 -2171.0096 -1.4965437e-08 -2.7590443e-08 -2.0361898e-10 -1.7102249e-08 -2171.0096 0 Loop time of 1.27477 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.98593266 -2171.00964015 -2171.00964015 Force two-norm initial, final = 11.3891 1.32779e-10 Force max component initial, final = 8.12928 1.03349e-10 Final line search alpha, max atom move = 1 1.03349e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90697 | 0.90697 | 0.90697 | 0.0 | 71.15 Neigh | 0.20964 | 0.20964 | 0.20964 | 0.0 | 16.45 Comm | 0.052127 | 0.052127 | 0.052127 | 0.0 | 4.09 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.105 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48320 ave 48320 max 48320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48320 Ave neighs/atom = 416.552 Neighbor list builds = 254 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941250 -2170.2143 -2170.2143 1074.7912 -1134.4561 1466.0524 2892.7773 -2170.2143 0 1941300 -2170.2528 -2170.2528 23.474698 46.066619 72.885152 -48.527677 -2170.2528 0 1941400 -2170.2544 -2170.2544 0.62495458 0.79082906 -5.9294646 7.0134992 -2170.2544 0 1941500 -2170.2545 -2170.2545 -2.1441545 -5.6011561 6.5447909 -7.3760984 -2170.2545 0 1941600 -2170.2545 -2170.2545 0.069121372 0.31226891 -0.35231796 0.24741316 -2170.2545 0 1941700 -2170.2545 -2170.2545 -0.024971968 -0.054994397 -0.02911089 0.0091893831 -2170.2545 0 1941800 -2170.2545 -2170.2545 -0.010253116 -0.045513381 -0.053662741 0.068416773 -2170.2545 0 1941900 -2170.2545 -2170.2545 0.13999929 0.06467145 0.24889289 0.10643352 -2170.2545 0 1942000 -2170.2545 -2170.2545 0.094275326 0.22741627 0.035682161 0.019727551 -2170.2545 0 1942100 -2170.2545 -2170.2545 0.014532821 0.0079844666 0.031389464 0.0042245313 -2170.2545 0 1942200 -2170.2545 -2170.2545 0.023422365 0.015763956 0.030637166 0.023865973 -2170.2545 0 1942300 -2170.2545 -2170.2545 -0.0052141286 -0.010150462 0.014384162 -0.019876086 -2170.2545 0 1942400 -2170.2545 -2170.2545 -0.00019695103 0.00095758904 0.00011415819 -0.0016626003 -2170.2545 0 1942500 -2170.2545 -2170.2545 0.0021342587 0.0041710097 0.0012842518 0.00094751453 -2170.2545 0 1942600 -2170.2545 -2170.2545 -0.0005316082 -0.0016856173 -0.00059316705 0.00068395978 -2170.2545 0 1942700 -2170.2545 -2170.2545 -3.9298134e-05 0.00011001623 0.00010209445 -0.00033000508 -2170.2545 0 1942734 -2170.2545 -2170.2545 -1.1770655e-06 -1.2884141e-06 -7.8040114e-07 -1.4623814e-06 -2170.2545 0 Loop time of 2.05747 on 1 procs for 1484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.21432443 -2170.25454339 -2170.25454339 Force two-norm initial, final = 13.0511 7.86949e-09 Force max component initial, final = 10.8332 5.47616e-09 Final line search alpha, max atom move = 1 5.47616e-09 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 73.00 Neigh | 0.29742 | 0.29742 | 0.29742 | 0.0 | 14.46 Comm | 0.082944 | 0.082944 | 0.082944 | 0.0 | 4.03 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.07 Other | | 0.1734 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 360 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942734 -2169.4284 -2169.4284 1127.3541 -948.67114 1291.1052 3039.6282 -2169.4284 0 1942800 -2169.4699 -2169.4699 -54.746941 -107.39953 -62.939646 6.0983519 -2169.4699 0 1942900 -2169.4713 -2169.4713 -74.593867 -100.86115 -77.723393 -45.197058 -2169.4713 0 1943000 -2169.4715 -2169.4715 -2.1978368 -4.6183718 0.23664537 -2.2117841 -2169.4715 0 1943100 -2169.4715 -2169.4715 1.5841305 3.0431101 1.0677479 0.64153369 -2169.4715 0 1943200 -2169.4715 -2169.4715 -0.126251 0.098446538 0.32589586 -0.8030954 -2169.4715 0 1943300 -2169.4715 -2169.4715 0.32146089 -0.40307252 0.89750981 0.46994539 -2169.4715 0 1943400 -2169.4715 -2169.4715 0.078526879 0.1677815 0.17271143 -0.10491229 -2169.4715 0 1943500 -2169.4715 -2169.4715 0.033130797 0.027269017 0.026575676 0.045547699 -2169.4715 0 1943600 -2169.4715 -2169.4715 -0.0051902418 -0.0066415251 0.0056378416 -0.014567042 -2169.4715 0 1943700 -2169.4715 -2169.4715 -0.0044604597 -0.0011318565 -0.00057058197 -0.011678941 -2169.4715 0 1943769 -2169.4715 -2169.4715 0.0046248804 0.0095840029 0.0082464995 -0.0039558611 -2169.4715 0 Loop time of 1.59788 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.42844561 -2169.47147915 -2169.47147915 Force two-norm initial, final = 13.0705 5.47664e-05 Force max component initial, final = 11.3858 3.59136e-05 Final line search alpha, max atom move = 1 3.59136e-05 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 66.53 Neigh | 0.34658 | 0.34658 | 0.34658 | 0.0 | 21.69 Comm | 0.06687 | 0.06687 | 0.06687 | 0.0 | 4.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1203 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48314 ave 48314 max 48314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48314 Ave neighs/atom = 416.5 Neighbor list builds = 419 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943769 -2168.7272 -2168.7272 1027.8006 -738.92288 1072.8668 2749.4579 -2168.7272 0 1943800 -2168.759 -2168.759 -307.41001 -505.21617 83.601183 -500.61504 -2168.759 0 1943900 -2168.7624 -2168.7624 -6.7318106 -6.0018849 -7.3572648 -6.836282 -2168.7624 0 1944000 -2168.7624 -2168.7624 7.8855853 8.3015719 2.3566615 12.998522 -2168.7624 0 1944100 -2168.7624 -2168.7624 -0.23314273 -0.60342104 -0.64746673 0.55145959 -2168.7624 0 1944200 -2168.7624 -2168.7624 0.16463118 0.11996629 0.23116094 0.14276632 -2168.7624 0 1944300 -2168.7624 -2168.7624 -0.0091604208 -0.039772933 0.088282893 -0.075991222 -2168.7624 0 1944400 -2168.7624 -2168.7624 0.0020530951 -0.011009872 -0.0029365583 0.020105715 -2168.7624 0 1944500 -2168.7624 -2168.7624 0.0047071432 0.0014178141 0.0076228431 0.0050807722 -2168.7624 0 1944600 -2168.7624 -2168.7624 -0.0030959936 -0.0052191865 -0.00271686 -0.0013519343 -2168.7624 0 1944700 -2168.7624 -2168.7624 -4.8405957e-05 -0.0017448664 -0.00018304065 0.0017826892 -2168.7624 0 1944800 -2168.7624 -2168.7624 0.0011530565 0.00047626851 0.0013427338 0.0016401672 -2168.7624 0 1944900 -2168.7624 -2168.7624 0.00091585052 0.00011915683 0.0015681715 0.0010602232 -2168.7624 0 1945000 -2168.7624 -2168.7624 0.0013445619 0.0013354825 0.0017971558 0.00090104745 -2168.7624 0 1945088 -2168.7624 -2168.7624 0.00060478071 0.0010803137 0.00078454791 -5.0519465e-05 -2168.7624 0 Loop time of 1.83512 on 1 procs for 1319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.72716889 -2168.76244905 -2168.76244905 Force two-norm initial, final = 11.5836 6.63857e-06 Force max component initial, final = 10.3014 4.04894e-06 Final line search alpha, max atom move = 1 4.04894e-06 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 72.61 Neigh | 0.27535 | 0.27535 | 0.27535 | 0.0 | 15.00 Comm | 0.073441 | 0.073441 | 0.073441 | 0.0 | 4.00 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.06 Other | | 0.1524 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 334 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945088 -2168.1653 -2168.1653 813.15804 -559.6332 790.81281 2208.2945 -2168.1653 0 1945100 -2168.1828 -2168.1828 -587.73248 -1019.9788 539.88234 -1283.101 -2168.1828 0 1945200 -2168.1882 -2168.1882 -0.50329157 8.1839835 -5.1883796 -4.5054785 -2168.1882 0 1945300 -2168.1883 -2168.1883 2.54846 6.5673701 2.2707337 -1.1927238 -2168.1883 0 1945400 -2168.1883 -2168.1883 0.22012371 0.03424491 0.52858881 0.097537396 -2168.1883 0 1945500 -2168.1883 -2168.1883 -0.013587682 -0.026381758 -0.40739468 0.39301339 -2168.1883 0 1945600 -2168.1883 -2168.1883 -0.46974631 0.15928059 -0.54898855 -1.019531 -2168.1883 0 1945700 -2168.1883 -2168.1883 -0.0015748515 0.059543758 -0.078344531 0.014076218 -2168.1883 0 1945721 -2168.1883 -2168.1883 0.021267437 0.018052333 0.047672219 -0.0019222407 -2168.1883 0 Loop time of 1.01706 on 1 procs for 633 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 = -2168.16531172 -2168.18833201 -2168.18833201 Force two-norm initial, final = 9.18759 0.000239675 Force max component initial, final = 8.27572 0.000178681 Final line search alpha, max atom move = 1 0.000178681 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64133 | 0.64133 | 0.64133 | 0.0 | 63.06 Neigh | 0.25517 | 0.25517 | 0.25517 | 0.0 | 25.09 Comm | 0.044465 | 0.044465 | 0.044465 | 0.0 | 4.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.0754 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 306 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945721 -2167.7705 -2167.7705 573.57241 -365.33083 522.59624 1563.4518 -2167.7705 0 1945800 -2167.7818 -2167.7818 -162.6943 -251.23154 -152.49544 -84.355912 -2167.7818 0 1945900 -2167.7821 -2167.7821 -3.8592251 -11.009096 -4.4857538 3.9171746 -2167.7821 0 1946000 -2167.7821 -2167.7821 0.82154681 -0.13918956 0.69167492 1.9121551 -2167.7821 0 1946100 -2167.7821 -2167.7821 1.0064996 1.022898 0.3213687 1.6752321 -2167.7821 0 1946200 -2167.7821 -2167.7821 -0.43905116 -0.35894496 -0.18338466 -0.77482386 -2167.7821 0 1946300 -2167.7821 -2167.7821 0.016302864 0.0081965924 -0.04147131 0.082183309 -2167.7821 0 1946400 -2167.7821 -2167.7821 -0.0018473083 -0.00053506905 0.005598109 -0.010604965 -2167.7821 0 1946451 -2167.7821 -2167.7821 0.00011602799 -0.0094897782 0.003222065 0.0066157971 -2167.7821 0 Loop time of 1.22236 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.77051565 -2167.78209082 -2167.78209082 Force two-norm initial, final = 6.43498 4.91883e-05 Force max component initial, final = 5.86023 3.55764e-05 Final line search alpha, max atom move = 1 3.55764e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74171 | 0.74171 | 0.74171 | 0.0 | 60.68 Neigh | 0.33874 | 0.33874 | 0.33874 | 0.0 | 27.71 Comm | 0.054477 | 0.054477 | 0.054477 | 0.0 | 4.46 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.08658 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48362 ave 48362 max 48362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48362 Ave neighs/atom = 416.914 Neighbor list builds = 406 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946451 -2167.5579 -2167.5579 325.3319 -198.78723 303.54114 871.2418 -2167.5579 0 1946500 -2167.5612 -2167.5612 -11.334187 -10.211791 -13.074861 -10.715911 -2167.5612 0 1946600 -2167.5614 -2167.5614 3.0644544 17.993415 -3.2718853 -5.528166 -2167.5614 0 1946700 -2167.5614 -2167.5614 1.260451 4.0369415 0.82460122 -1.0801896 -2167.5614 0 1946800 -2167.5614 -2167.5614 0.00074661772 0.064929096 -0.076369619 0.013680376 -2167.5614 0 1946900 -2167.5614 -2167.5614 0.010611994 -0.010290046 0.042137111 -1.1083481e-05 -2167.5614 0 1947000 -2167.5614 -2167.5614 0.10507691 0.062321838 0.14193618 0.1109727 -2167.5614 0 1947100 -2167.5614 -2167.5614 0.059065351 -0.062023262 0.11944259 0.11977673 -2167.5614 0 1947200 -2167.5614 -2167.5614 0.22081436 0.14548255 0.093558037 0.4234025 -2167.5614 0 1947300 -2167.5614 -2167.5614 0.01276876 0.020711213 0.023126785 -0.0055317193 -2167.5614 0 1947400 -2167.5614 -2167.5614 0.0016099818 0.0046320724 0.00031231205 -0.00011443901 -2167.5614 0 1947472 -2167.5614 -2167.5614 0.0072463119 0.014990528 -0.0044927893 0.011241197 -2167.5614 0 Loop time of 1.37563 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.55787655 -2167.56140929 -2167.56140929 Force two-norm initial, final = 3.59423 7.53589e-05 Force max component initial, final = 3.26608 5.62016e-05 Final line search alpha, max atom move = 1 5.62016e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 75.45 Neigh | 0.16276 | 0.16276 | 0.16276 | 0.0 | 11.83 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 3.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1193 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 196 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 : 1947472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947472 -2167.5324 -2167.5324 43.507269 -27.137782 39.535776 118.12381 -2167.5324 0 1947500 -2167.5324 -2167.5324 2.4431956 2.604965 0.33548376 4.3891381 -2167.5324 0 1947600 -2167.5325 -2167.5325 -5.8169519 -8.5718368 0.7922901 -9.6713089 -2167.5325 0 1947700 -2167.5325 -2167.5325 -0.53976602 -0.50488594 -0.53483779 -0.57957432 -2167.5325 0 1947800 -2167.5325 -2167.5325 -0.12678591 -0.22656391 -0.067915459 -0.085878367 -2167.5325 0 1947900 -2167.5325 -2167.5325 0.10502595 -0.037305671 0.073051134 0.2793324 -2167.5325 0 1947911 -2167.5325 -2167.5325 -0.20535742 -0.5281354 -0.047684151 -0.040252707 -2167.5325 0 Loop time of 0.601007 on 1 procs for 439 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 = -2167.53238379 -2167.5324549 -2167.5324549 Force two-norm initial, final = 0.48649 0.00203799 Force max component initial, final = 0.442854 0.00198004 Final line search alpha, max atom move = 1 0.00198004 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 74.25 Neigh | 0.078849 | 0.078849 | 0.078849 | 0.0 | 13.12 Comm | 0.024017 | 0.024017 | 0.024017 | 0.0 | 4.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.07 Other | | 0.05138 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947911 -2167.6938 -2167.6938 -242.75287 102.96312 -207.77833 -623.44339 -2167.6938 0 1948000 -2167.6956 -2167.6956 -8.5414221 6.9910935 -28.827355 -3.7880044 -2167.6956 0 1948100 -2167.6956 -2167.6956 -0.10976873 0.59325374 0.21045741 -1.1330174 -2167.6956 0 1948200 -2167.6956 -2167.6956 -0.035849179 0.010281557 -0.04806235 -0.069766745 -2167.6956 0 1948300 -2167.6956 -2167.6956 -0.077484084 0.0092238793 -0.036189202 -0.20548693 -2167.6956 0 1948400 -2167.6956 -2167.6956 0.0045548059 -0.021787744 -0.035822827 0.071274989 -2167.6956 0 1948500 -2167.6956 -2167.6956 0.00041091826 0.00049474201 0.00036603518 0.0003719776 -2167.6956 0 1948584 -2167.6956 -2167.6956 -0.0003514472 -0.0008851318 -0.00034342211 0.00017421231 -2167.6956 0 Loop time of 0.957764 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.69381908 -2167.69562215 -2167.69562215 Force two-norm initial, final = 2.53267 3.6274e-06 Force max component initial, final = 2.33735 3.31822e-06 Final line search alpha, max atom move = 1 3.31822e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68186 | 0.68186 | 0.68186 | 0.0 | 71.19 Neigh | 0.15744 | 0.15744 | 0.15744 | 0.0 | 16.44 Comm | 0.039177 | 0.039177 | 0.039177 | 0.0 | 4.09 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.06 Other | | 0.0786 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48399 ave 48399 max 48399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48399 Ave neighs/atom = 417.233 Neighbor list builds = 188 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948584 -2168.0388 -2168.0388 -459.04691 324.46738 -426.5535 -1275.0546 -2168.0388 0 1948600 -2168.0455 -2168.0455 -57.780424 46.392428 -192.1004 -27.633299 -2168.0455 0 1948700 -2168.0469 -2168.0469 -61.008308 -69.557399 -128.10757 14.640049 -2168.0469 0 1948800 -2168.0469 -2168.0469 2.7231101 10.101894 -7.1547841 5.2222207 -2168.0469 0 1948900 -2168.0469 -2168.0469 0.28966033 0.49703296 0.21352463 0.1584234 -2168.0469 0 1949000 -2168.0469 -2168.0469 0.14290521 0.13043861 0.15011965 0.14815737 -2168.0469 0 1949100 -2168.0469 -2168.0469 0.53680166 0.61645871 0.5117688 0.48217746 -2168.0469 0 1949200 -2168.0469 -2168.0469 0.018780283 -0.018252729 0.0069845108 0.067609066 -2168.0469 0 1949300 -2168.0469 -2168.0469 0.013206647 0.013595842 0.082086069 -0.056061971 -2168.0469 0 1949400 -2168.0469 -2168.0469 0.014474975 -0.0092753502 0.034518128 0.018182149 -2168.0469 0 1949446 -2168.0469 -2168.0469 0.013993067 0.026353389 0.0098027834 0.0058230297 -2168.0469 0 Loop time of 1.26746 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.03882071 -2168.04694547 -2168.04694547 Force two-norm initial, final = 5.26989 0.000138269 Force max component initial, final = 4.78003 9.87811e-05 Final line search alpha, max atom move = 1 9.87811e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87659 | 0.87659 | 0.87659 | 0.0 | 69.16 Neigh | 0.23625 | 0.23625 | 0.23625 | 0.0 | 18.64 Comm | 0.052808 | 0.052808 | 0.052808 | 0.0 | 4.17 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.06 Other | | 0.1009 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48431 ave 48431 max 48431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48431 Ave neighs/atom = 417.509 Neighbor list builds = 281 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949446 -2168.5555 -2168.5555 -697.28707 468.37748 -661.56597 -1898.6727 -2168.5555 0 1949500 -2168.5728 -2168.5728 63.934323 145.34529 -60.645725 107.10341 -2168.5728 0 1949600 -2168.5737 -2168.5737 13.860956 21.484297 12.700816 7.3977562 -2168.5737 0 1949700 -2168.5737 -2168.5737 -7.2911153 -4.4148469 -13.483429 -3.9750697 -2168.5737 0 1949800 -2168.5737 -2168.5737 -0.20050128 0.11237956 0.56994947 -1.2838329 -2168.5737 0 1949900 -2168.5737 -2168.5737 0.25600438 0.28000194 0.18308528 0.30492592 -2168.5737 0 1950000 -2168.5737 -2168.5737 0.44015175 0.44368608 0.55381844 0.32295071 -2168.5737 0 1950100 -2168.5737 -2168.5737 0.15246497 0.25150341 -0.43826313 0.64415462 -2168.5737 0 1950200 -2168.5737 -2168.5737 -0.069517366 0.17549791 -0.026704556 -0.35734545 -2168.5737 0 1950300 -2168.5737 -2168.5737 -0.12418923 -0.044992459 -0.13305146 -0.19452376 -2168.5737 0 1950351 -2168.5737 -2168.5737 0.0082220653 0.0048888505 -0.0078204503 0.027597796 -2168.5737 0 Loop time of 1.40213 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.55552234 -2168.57373702 -2168.57373702 Force two-norm initial, final = 7.86398 0.000256848 Force max component initial, final = 7.1171 0.000103452 Final line search alpha, max atom move = 1 0.000103452 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91765 | 0.91765 | 0.91765 | 0.0 | 65.45 Neigh | 0.31867 | 0.31867 | 0.31867 | 0.0 | 22.73 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 4.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.1054 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 382 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950351 -2169.2197 -2169.2197 -875.02959 630.98181 -876.52725 -2379.5433 -2169.2197 0 1950400 -2169.2473 -2169.2473 -29.757464 -26.139419 -27.330584 -35.802391 -2169.2473 0 1950500 -2169.2491 -2169.2491 2.5985825 4.6659088 -1.1533076 4.2831462 -2169.2491 0 1950600 -2169.2492 -2169.2492 2.2763085 -1.4582813 3.5567794 4.7304274 -2169.2492 0 1950700 -2169.2492 -2169.2492 -0.73081858 -0.53161905 -0.5097618 -1.1510749 -2169.2492 0 1950800 -2169.2492 -2169.2492 -1.3413495 -1.3593972 -2.7413668 0.076715476 -2169.2492 0 1950900 -2169.2492 -2169.2492 -0.7257545 -0.80884309 -0.68128114 -0.68713926 -2169.2492 0 1950971 -2169.2492 -2169.2492 -0.03679947 -0.0095946396 -0.10395942 0.0031556541 -2169.2492 0 Loop time of 1.05193 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.21968648 -2169.24921043 -2169.24921043 Force two-norm initial, final = 9.95318 0.000447327 Force max component initial, final = 8.91809 0.000389557 Final line search alpha, max atom move = 1 0.000389557 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6287 | 0.6287 | 0.6287 | 0.0 | 59.77 Neigh | 0.30311 | 0.30311 | 0.30311 | 0.0 | 28.81 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 4.43 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.07285 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48447 ave 48447 max 48447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48447 Ave neighs/atom = 417.647 Neighbor list builds = 362 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950971 -2169.9839 -2169.9839 -1002.3352 800.44249 -1076.2109 -2731.2371 -2169.9839 0 1951000 -2170.0187 -2170.0187 -357.71592 -412.25565 -180.53514 -480.35696 -2170.0187 0 1951100 -2170.0225 -2170.0225 -10.783636 12.929903 -29.028465 -16.252346 -2170.0225 0 1951200 -2170.0226 -2170.0226 11.728918 14.837097 -0.52402629 20.873683 -2170.0226 0 1951300 -2170.0226 -2170.0226 -1.5854942 1.8548485 -2.979703 -3.6316281 -2170.0226 0 1951400 -2170.0226 -2170.0226 0.57161309 0.7036362 3.2559487 -2.2447457 -2170.0226 0 1951500 -2170.0226 -2170.0226 0.31431877 -0.0380838 0.50055 0.48049012 -2170.0226 0 1951600 -2170.0226 -2170.0226 -0.14885693 -2.5338778 0.23621886 1.8510882 -2170.0226 0 1951700 -2170.0226 -2170.0226 2.0264037 0.16447168 -0.54769454 6.4624338 -2170.0226 0 1951800 -2170.0226 -2170.0226 0.012618372 0.034501635 0.0011582519 0.002195229 -2170.0226 0 1951900 -2170.0226 -2170.0226 0.0070623677 0.0073779073 0.010066749 0.0037424466 -2170.0226 0 1952000 -2170.0226 -2170.0226 -0.00082165316 -0.0024523102 0.0023121652 -0.0023248145 -2170.0226 0 1952100 -2170.0226 -2170.0226 -0.00013516946 -0.00028493789 1.5263833e-05 -0.0001358343 -2170.0226 0 1952200 -2170.0226 -2170.0226 -7.8187868e-08 -1.1719162e-07 -1.3531844e-07 1.7946454e-08 -2170.0226 0 1952230 -2170.0226 -2170.0226 2.534558e-07 -5.3310928e-07 8.4179052e-07 4.5168614e-07 -2170.0226 0 Loop time of 1.90963 on 1 procs for 1259 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.9838603 -2170.02262237 -2170.02262237 Force two-norm initial, final = 11.5788 4.20506e-09 Force max component initial, final = 10.234 3.15368e-09 Final line search alpha, max atom move = 1 3.15368e-09 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 67.04 Neigh | 0.39909 | 0.39909 | 0.39909 | 0.0 | 20.90 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 4.23 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.06 Other | | 0.1482 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 474 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952230 -2170.7678 -2170.7678 -1011.0573 980.31249 -1268.3224 -2745.1618 -2170.7678 0 1952300 -2170.8066 -2170.8066 -11.215292 -71.138092 8.1312831 29.360933 -2170.8066 0 1952400 -2170.8077 -2170.8077 -1.1110023 30.777397 -29.176444 -4.93396 -2170.8077 0 1952500 -2170.8077 -2170.8077 4.2679633 4.5579795 5.0791302 3.1667803 -2170.8077 0 1952600 -2170.8077 -2170.8077 0.87692999 0.99260263 0.094855131 1.5433322 -2170.8077 0 1952700 -2170.8077 -2170.8077 -0.0090165377 -0.042733425 -0.023973051 0.039656864 -2170.8077 0 1952800 -2170.8077 -2170.8077 0.062208063 0.083199415 0.013630662 0.089794112 -2170.8077 0 1952900 -2170.8077 -2170.8077 0.022181101 -0.00082692981 0.038612458 0.028757775 -2170.8077 0 1953000 -2170.8077 -2170.8077 0.29019984 0.3919853 0.46464004 0.013974164 -2170.8077 0 1953039 -2170.8077 -2170.8077 0.0035374475 -0.19900336 0.055924632 0.15369107 -2170.8077 0 Loop time of 1.29949 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.76777636 -2170.807699 -2170.807699 Force two-norm initial, final = 12.0827 0.000967124 Force max component initial, final = 10.2837 0.000745175 Final line search alpha, max atom move = 1 0.000745175 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82091 | 0.82091 | 0.82091 | 0.0 | 63.17 Neigh | 0.32452 | 0.32452 | 0.32452 | 0.0 | 24.97 Comm | 0.057451 | 0.057451 | 0.057451 | 0.0 | 4.42 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.09573 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 385 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953039 -2171.4368 -2171.4368 -828.37655 1187.6871 -1409.2233 -2263.5934 -2171.4368 0 1953100 -2171.464 -2171.464 129.75309 83.184558 357.98671 -51.91201 -2171.464 0 1953200 -2171.4652 -2171.4652 -11.741535 -10.492586 -2.3149512 -22.417068 -2171.4652 0 1953300 -2171.4653 -2171.4653 -0.34046435 -0.27104828 -2.5160717 1.765727 -2171.4653 0 1953400 -2171.4653 -2171.4653 0.25216663 0.058404857 0.42233877 0.27575628 -2171.4653 0 1953500 -2171.4653 -2171.4653 -1.6460382 -2.2405253 -2.2495349 -0.44805443 -2171.4653 0 1953600 -2171.4653 -2171.4653 0.023468752 -0.37502879 0.64120941 -0.19577436 -2171.4653 0 1953700 -2171.4653 -2171.4653 -0.013060557 0.0028466774 -0.019276122 -0.022752226 -2171.4653 0 1953800 -2171.4653 -2171.4653 -0.00024533043 0.0010555721 -0.0026863704 0.00089480701 -2171.4653 0 1953856 -2171.4653 -2171.4653 -0.00015314775 0.00099410671 5.6078841e-05 -0.0015096288 -2171.4653 0 Loop time of 1.26659 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.43680733 -2171.46529487 -2171.46529487 Force two-norm initial, final = 11.0673 6.80234e-06 Force max component initial, final = 8.47762 5.6542e-06 Final line search alpha, max atom move = 1 5.6542e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83293 | 0.83293 | 0.83293 | 0.0 | 65.76 Neigh | 0.28166 | 0.28166 | 0.28166 | 0.0 | 22.24 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 4.27 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.09703 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 334 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953856 -2171.8014 -2171.8014 -435.4799 1382.5172 -1476.8611 -1212.0959 -2171.8014 0 1953900 -2171.81 -2171.81 -28.984067 -47.364771 23.100084 -62.687514 -2171.81 0 1954000 -2171.8105 -2171.8105 -1.5367914 4.3567875 -2.5127224 -6.4544394 -2171.8105 0 1954100 -2171.8105 -2171.8105 -5.0746459 -13.772626 -7.5380674 6.0867555 -2171.8105 0 1954200 -2171.8105 -2171.8105 0.35266538 -0.20383471 0.59312073 0.66871013 -2171.8105 0 1954300 -2171.8105 -2171.8105 -1.3360889 -0.44591273 -0.72809454 -2.8342595 -2171.8105 0 1954400 -2171.8105 -2171.8105 -0.054223764 -0.15050315 -0.19074287 0.17857472 -2171.8105 0 1954500 -2171.8105 -2171.8105 -0.076733314 -0.069561174 -0.079374668 -0.081264099 -2171.8105 0 1954600 -2171.8105 -2171.8105 -0.020578706 -0.0042951929 -0.01194717 -0.045493755 -2171.8105 0 1954700 -2171.8105 -2171.8105 -0.042258009 -0.0080402898 -0.034640166 -0.084093571 -2171.8105 0 1954800 -2171.8105 -2171.8105 -0.0031191795 -0.0089819118 -0.0020801642 0.0017045375 -2171.8105 0 1954804 -2171.8105 -2171.8105 -0.03521686 -0.051251025 -0.044779554 -0.009620001 -2171.8105 0 Loop time of 1.39971 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.80136812 -2171.81048963 -2171.81048963 Force two-norm initial, final = 8.87949 0.00027355 Force max component initial, final = 5.53009 0.000191841 Final line search alpha, max atom move = 1 0.000191841 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96404 | 0.96404 | 0.96404 | 0.0 | 68.87 Neigh | 0.26477 | 0.26477 | 0.26477 | 0.0 | 18.92 Comm | 0.058505 | 0.058505 | 0.058505 | 0.0 | 4.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1113 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 316 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954804 -2171.6556 -2171.6556 213.50996 1517.9267 -1406.7806 529.38385 -2171.6556 0 1954900 -2171.6583 -2171.6583 0.22420962 -3.8980575 1.7467908 2.8238956 -2171.6583 0 1955000 -2171.6583 -2171.6583 0.0046268033 -0.2262242 0.22222656 0.017878047 -2171.6583 0 1955100 -2171.6583 -2171.6583 0.065726832 1.2249217 0.029670066 -1.0574113 -2171.6583 0 1955200 -2171.6583 -2171.6583 0.22316916 0.076683549 0.43556453 0.1572594 -2171.6583 0 1955300 -2171.6583 -2171.6583 -0.0044750073 -0.0080663223 0.0029751709 -0.0083338705 -2171.6583 0 1955400 -2171.6583 -2171.6583 -0.0036895698 -0.018687085 -0.0041771284 0.011795504 -2171.6583 0 1955500 -2171.6583 -2171.6583 0.0072268892 0.0057141159 0.010821443 0.0051451082 -2171.6583 0 1955600 -2171.6583 -2171.6583 -3.1664325e-05 -0.0001032056 -1.1539851e-05 1.975248e-05 -2171.6583 0 1955614 -2171.6583 -2171.6583 -5.0462905e-06 -8.8328258e-06 -7.5163027e-05 6.8856981e-05 -2171.6583 0 Loop time of 1.11851 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.65561872 -2171.65833129 -2171.65833129 Force two-norm initial, final = 8.00857 3.99835e-07 Force max component initial, final = 5.68331 2.81501e-07 Final line search alpha, max atom move = 1 2.81501e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82565 | 0.82565 | 0.82565 | 0.0 | 73.82 Neigh | 0.15236 | 0.15236 | 0.15236 | 0.0 | 13.62 Comm | 0.044765 | 0.044765 | 0.044765 | 0.0 | 4.00 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.07 Other | | 0.09481 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48524 ave 48524 max 48524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48524 Ave neighs/atom = 418.31 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955614 -2170.8748 -2170.8748 1026.7452 1512.1232 -1212.5806 2780.6931 -2170.8748 0 1955700 -2170.9122 -2170.9122 39.087461 167.80319 123.65578 -174.19659 -2170.9122 0 1955800 -2170.9131 -2170.9131 -5.0343065 -11.653381 -0.47474821 -2.9747902 -2170.9131 0 1955900 -2170.9131 -2170.9131 0.66445761 1.6937235 1.5681083 -1.2684589 -2170.9131 0 1956000 -2170.9131 -2170.9131 -2.8968388 -3.6558824 -3.0818557 -1.9527782 -2170.9131 0 1956100 -2170.9131 -2170.9131 -0.43945652 -1.0125364 -0.25004401 -0.055789101 -2170.9131 0 1956200 -2170.9131 -2170.9131 0.12508833 0.091122363 -0.12680437 0.41094701 -2170.9131 0 1956300 -2170.9131 -2170.9131 -0.052817004 -0.090751705 -0.16693989 0.099240586 -2170.9131 0 1956400 -2170.9131 -2170.9131 -0.047592585 -0.13372912 -0.033527843 0.024479214 -2170.9131 0 1956500 -2170.9131 -2170.9131 -0.027430678 -0.0557907 -0.0066231339 -0.019878201 -2170.9131 0 1956600 -2170.9131 -2170.9131 -0.0037865326 -0.0071437301 -0.0058262127 0.0016103451 -2170.9131 0 1956700 -2170.9131 -2170.9131 0.0046373388 0.0017204711 0.0059450986 0.0062464468 -2170.9131 0 1956800 -2170.9131 -2170.9131 0.00027761031 0.0003427472 0.00013120743 0.00035887631 -2170.9131 0 1956838 -2170.9131 -2170.9131 1.9284038e-07 -2.4821168e-06 3.5912997e-06 -5.3066177e-07 -2170.9131 0 Loop time of 1.76928 on 1 procs for 1224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.87481665 -2170.9131407 -2170.9131407 Force two-norm initial, final = 12.87 2.5265e-08 Force max component initial, final = 10.4117 1.34526e-08 Final line search alpha, max atom move = 1 1.34526e-08 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2453 | 1.2453 | 1.2453 | 0.0 | 70.38 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 17.30 Comm | 0.072748 | 0.072748 | 0.072748 | 0.0 | 4.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.06 Other | | 0.1438 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 364 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956838 -2169.5168 -2169.5168 1849.895 1362.5112 -915.74527 5102.9192 -2169.5168 0 1956900 -2169.63 -2169.63 16.485127 31.275979 24.424464 -6.2450605 -2169.63 0 1957000 -2169.6341 -2169.6341 1.9827979 -1.0597321 5.056078 1.952048 -2169.6341 0 1957100 -2169.6341 -2169.6341 -0.34745171 1.3792206 -2.009545 -0.41203073 -2169.6341 0 1957200 -2169.6341 -2169.6341 -0.38518745 2.7510874 -2.0062392 -1.9004105 -2169.6341 0 1957261 -2169.6341 -2169.6341 0.18085407 0.14410474 0.21370461 0.18475287 -2169.6341 0 Loop time of 0.782375 on 1 procs for 423 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.51679798 -2169.63412906 -2169.63412906 Force two-norm initial, final = 20.4435 0.00137436 Force max component initial, final = 19.111 0.000800765 Final line search alpha, max atom move = 1 0.000800765 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42799 | 0.42799 | 0.42799 | 0.0 | 54.70 Neigh | 0.2679 | 0.2679 | 0.2679 | 0.0 | 34.24 Comm | 0.035987 | 0.035987 | 0.035987 | 0.0 | 4.60 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.05 Other | | 0.05003 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48468 ave 48468 max 48468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48468 Ave neighs/atom = 417.828 Neighbor list builds = 321 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957261 -2167.8026 -2167.8026 2425.2713 1037.6814 -615.48316 6853.6157 -2167.8026 0 1957300 -2167.9882 -2167.9882 -1065.2188 -889.82052 -753.99654 -1551.8392 -2167.9882 0 1957400 -2168.0023 -2168.0023 69.498258 121.68518 -86.71372 173.52331 -2168.0023 0 1957500 -2168.0027 -2168.0027 -1.2054992 -2.0211538 -1.1012029 -0.49414072 -2168.0027 0 1957600 -2168.0028 -2168.0028 -9.2831399 3.8428298 -12.370252 -19.321998 -2168.0028 0 1957700 -2168.0028 -2168.0028 0.0081582327 -0.64081118 -0.04648641 0.71177229 -2168.0028 0 1957800 -2168.0028 -2168.0028 0.011273419 -0.13976272 0.09696951 0.076613469 -2168.0028 0 1957857 -2168.0028 -2168.0028 -0.20594692 -0.23517832 -0.31197489 -0.070687549 -2168.0028 0 Loop time of 1.03885 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.80256519 -2168.00275459 -2168.00275459 Force two-norm initial, final = 26.5729 0.00149135 Force max component initial, final = 25.6774 0.0011695 Final line search alpha, max atom move = 1 0.0011695 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 58.38 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 30.28 Comm | 0.046427 | 0.046427 | 0.046427 | 0.0 | 4.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.07069 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 376 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957857 -2165.9783 -2165.9783 2696.8178 688.88175 -376.22983 7777.8016 -2165.9783 0 1957900 -2166.2065 -2166.2065 -55.30449 -77.409842 -29.589947 -58.913682 -2166.2065 0 1958000 -2166.2252 -2166.2252 85.345052 72.768233 28.337476 154.92945 -2166.2252 0 1958100 -2166.2255 -2166.2255 -18.677484 6.2115274 -19.933935 -42.310045 -2166.2255 0 1958200 -2166.2255 -2166.2255 1.0886932 2.0067881 2.7309696 -1.4716783 -2166.2255 0 1958300 -2166.2255 -2166.2255 0.2077644 0.42756617 0.025394244 0.17033278 -2166.2255 0 1958400 -2166.2255 -2166.2255 -1.1515485 -2.0889241 -1.4220719 0.05635049 -2166.2255 0 1958500 -2166.2255 -2166.2255 -0.026316539 -0.052548538 0.028120906 -0.054521984 -2166.2255 0 1958600 -2166.2255 -2166.2255 -0.028008463 -0.015351392 -0.032051531 -0.036622467 -2166.2255 0 1958700 -2166.2255 -2166.2255 -0.00012002784 0.0010119931 -0.00091742117 -0.0004546554 -2166.2255 0 1958761 -2166.2255 -2166.2255 8.6254042e-06 1.1127021e-05 3.3629061e-06 1.1386286e-05 -2166.2255 0 Loop time of 1.50296 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.97828118 -2166.22549402 -2166.22549402 Force two-norm initial, final = 29.8639 7.77132e-08 Force max component initial, final = 29.1551 4.26773e-08 Final line search alpha, max atom move = 1 4.26773e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91375 | 0.91375 | 0.91375 | 0.0 | 60.80 Neigh | 0.41487 | 0.41487 | 0.41487 | 0.0 | 27.60 Comm | 0.066689 | 0.066689 | 0.066689 | 0.0 | 4.44 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.1067 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48396 ave 48396 max 48396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48396 Ave neighs/atom = 417.207 Neighbor list builds = 496 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958761 -2164.2112 -2164.2112 2690.5377 305.96273 -202.81327 7968.4635 -2164.2112 0 1958800 -2164.4442 -2164.4442 92.865294 -1160.5291 408.12459 1031.0004 -2164.4442 0 1958900 -2164.4615 -2164.4615 -7.852566 -2.0620452 5.7955195 -27.291172 -2164.4615 0 1959000 -2164.4645 -2164.4645 -16.599298 -8.7528822 -41.537838 0.49282681 -2164.4645 0 1959100 -2164.4645 -2164.4645 -0.17535663 -0.38095284 0.24480035 -0.38991741 -2164.4645 0 1959200 -2164.4645 -2164.4645 0.18630468 0.047657057 -0.59487444 1.1061314 -2164.4645 0 1959300 -2164.4645 -2164.4645 0.059894145 0.13049298 0.015214349 0.033975102 -2164.4645 0 1959400 -2164.4645 -2164.4645 -0.067773447 -0.011939956 -0.17985289 -0.011527499 -2164.4645 0 1959500 -2164.4645 -2164.4645 -0.071883117 -0.21392072 0.051212299 -0.052940926 -2164.4645 0 1959600 -2164.4645 -2164.4645 -0.035297896 0.006164543 -0.097033577 -0.015024655 -2164.4645 0 1959700 -2164.4645 -2164.4645 -0.01901606 -0.042268989 -0.0034609048 -0.011318286 -2164.4645 0 1959800 -2164.4645 -2164.4645 -0.015476803 0.00068894378 -0.030253237 -0.016866116 -2164.4645 0 1959801 -2164.4645 -2164.4645 0.0027420079 0.0043475987 -6.0297716e-05 0.0039387228 -2164.4645 0 Loop time of 1.53362 on 1 procs for 1040 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 = -2164.21123155 -2164.46452529 -2164.46452529 Force two-norm initial, final = 30.4796 3.69899e-05 Force max component initial, final = 29.8875 1.63188e-05 Final line search alpha, max atom move = 1 1.63188e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0567 | 1.0567 | 1.0567 | 0.0 | 68.90 Neigh | 0.28967 | 0.28967 | 0.28967 | 0.0 | 18.89 Comm | 0.063571 | 0.063571 | 0.063571 | 0.0 | 4.15 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1225 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 344 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959801 -2162.5928 -2162.5928 2528.2498 37.24364 -89.814806 7637.3205 -2162.5928 0 1959900 -2162.8199 -2162.8199 -609.40218 -475.84029 -405.9914 -946.37485 -2162.8199 0 1960000 -2162.8216 -2162.8216 9.7504747 -26.181916 23.941485 31.491856 -2162.8216 0 1960100 -2162.8219 -2162.8219 -0.76942118 2.6177357 1.8773709 -6.8033701 -2162.8219 0 1960200 -2162.8219 -2162.8219 -0.22640223 5.1879503 -1.0869319 -4.7802251 -2162.8219 0 1960300 -2162.8219 -2162.8219 4.7934735 3.5824204 6.0926928 4.7053072 -2162.8219 0 1960400 -2162.8219 -2162.8219 -0.20143113 -0.41602411 -0.07945992 -0.10880937 -2162.8219 0 1960500 -2162.8219 -2162.8219 0.12963588 0.33184934 0.037683271 0.019375043 -2162.8219 0 1960600 -2162.8219 -2162.8219 -0.27427111 -0.49028779 -0.083629136 -0.24889641 -2162.8219 0 1960698 -2162.8219 -2162.8219 0.043452319 0.0050196141 0.090258834 0.035078509 -2162.8219 0 Loop time of 1.46045 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.59281725 -2162.82189013 -2162.82189013 Force two-norm initial, final = 29.1872 0.000376869 Force max component initial, final = 28.6634 0.000338932 Final line search alpha, max atom move = 1 0.000338932 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92356 | 0.92356 | 0.92356 | 0.0 | 63.24 Neigh | 0.36679 | 0.36679 | 0.36679 | 0.0 | 25.11 Comm | 0.063203 | 0.063203 | 0.063203 | 0.0 | 4.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.106 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 438 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960698 -2161.1558 -2161.1558 2293.9311 -118.35859 -29.84548 7029.9974 -2161.1558 0 1960700 -2161.1674 -2161.1674 -94.214351 224.52361 257.59231 -764.75897 -2161.1674 0 1960800 -2161.3471 -2161.3471 24.274341 57.886455 19.163488 -4.2269214 -2161.3471 0 1960900 -2161.3479 -2161.3479 2.0681203 -1.2487316 4.5217929 2.9312995 -2161.3479 0 1961000 -2161.348 -2161.348 -2.3297902 -1.2772435 -4.0422666 -1.6698605 -2161.348 0 1961100 -2161.348 -2161.348 0.47506452 -3.6989261 4.16734 0.95677961 -2161.348 0 1961200 -2161.348 -2161.348 0.25338681 0.15345558 -0.076671945 0.68337678 -2161.348 0 1961300 -2161.348 -2161.348 -0.040298901 0.014707889 -0.063311527 -0.072293066 -2161.348 0 1961400 -2161.348 -2161.348 -0.069475755 -0.1164156 -0.092490519 0.00047884873 -2161.348 0 1961456 -2161.348 -2161.348 0.18003329 0.02473871 0.16563107 0.34973008 -2161.348 0 Loop time of 1.22054 on 1 procs for 758 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.15580823 -2161.34797038 -2161.34797038 Force two-norm initial, final = 26.8667 0.00146483 Force max component initial, final = 26.4001 0.00131332 Final line search alpha, max atom move = 1 0.00131332 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76581 | 0.76581 | 0.76581 | 0.0 | 62.74 Neigh | 0.31041 | 0.31041 | 0.31041 | 0.0 | 25.43 Comm | 0.053797 | 0.053797 | 0.053797 | 0.0 | 4.41 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.08967 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48276 ave 48276 max 48276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48276 Ave neighs/atom = 416.172 Neighbor list builds = 374 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961456 -2159.9123 -2159.9123 2041.7022 -183.97676 0.85288455 6308.2304 -2159.9123 0 1961500 -2160.0578 -2160.0578 -24.195609 -25.458123 -2.0294287 -45.099275 -2160.0578 0 1961600 -2160.0646 -2160.0646 -99.793153 -21.629771 -6.0411945 -271.70849 -2160.0646 0 1961700 -2160.0648 -2160.0648 -1.4359949 -4.139506 4.4733946 -4.6418733 -2160.0648 0 1961800 -2160.0648 -2160.0648 -7.2814299 -8.1657468 -20.100262 6.4217188 -2160.0648 0 1961900 -2160.0648 -2160.0648 -0.07035557 -3.0374383 2.273405 0.55296656 -2160.0648 0 1962000 -2160.0648 -2160.0648 0.78951794 -0.025516115 1.4301321 0.96393789 -2160.0648 0 1962100 -2160.0648 -2160.0648 0.25941576 0.83424191 0.090795245 -0.14678986 -2160.0648 0 1962200 -2160.0648 -2160.0648 0.41929584 -0.19268349 0.47345412 0.97711689 -2160.0648 0 1962300 -2160.0648 -2160.0648 0.21708515 0.036992532 0.11189534 0.50236758 -2160.0648 0 1962400 -2160.0648 -2160.0648 0.015394915 0.02141041 0.0037664195 0.021007915 -2160.0648 0 1962500 -2160.0648 -2160.0648 -0.04243659 -0.088959638 0.0063953105 -0.044745442 -2160.0648 0 1962600 -2160.0648 -2160.0648 -3.6928812e-05 4.8608696e-05 -3.7832355e-06 -0.0001556119 -2160.0648 0 1962700 -2160.0648 -2160.0648 -1.0040248e-05 -7.7966949e-06 -5.0888808e-06 -1.7235169e-05 -2160.0648 0 1962800 -2160.0648 -2160.0648 -2.6910873e-07 -1.5100479e-07 1.3954557e-06 -2.0517771e-06 -2160.0648 0 1962900 -2160.0648 -2160.0648 -2.0590047e-07 -4.1934351e-07 -9.2227218e-08 -1.0613068e-07 -2160.0648 0 1962977 -2160.0648 -2160.0648 -1.0425336e-09 -1.5130643e-08 -1.8602416e-09 1.3863284e-08 -2160.0648 0 Loop time of 2.23727 on 1 procs for 1521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.91234982 -2160.06483858 -2160.06483858 Force two-norm initial, final = 24.108 8.56618e-11 Force max component initial, final = 23.7032 5.68877e-11 Final line search alpha, max atom move = 1 5.68877e-11 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 69.46 Neigh | 0.41045 | 0.41045 | 0.41045 | 0.0 | 18.35 Comm | 0.092417 | 0.092417 | 0.092417 | 0.0 | 4.13 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.06 Other | | 0.1788 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 495 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962977 -2158.861 -2158.861 1703.366 -279.37151 22.328128 5367.1414 -2158.861 0 1963000 -2158.96 -2158.96 51.966005 88.090395 45.025694 22.781925 -2158.96 0 1963100 -2158.9732 -2158.9732 -7.3011994 -63.917078 -19.366343 61.379823 -2158.9732 0 1963200 -2158.9739 -2158.9739 8.464149 -0.10519677 15.616566 9.8810776 -2158.9739 0 1963300 -2158.974 -2158.974 0.40541778 0.47052659 0.32346996 0.42225678 -2158.974 0 1963400 -2158.974 -2158.974 0.070604876 0.005477853 0.093693825 0.11264295 -2158.974 0 1963500 -2158.974 -2158.974 0.15709708 0.307471 0.064274661 0.099545585 -2158.974 0 1963600 -2158.974 -2158.974 -0.017438426 -0.071608082 0.023608221 -0.0043154162 -2158.974 0 1963609 -2158.974 -2158.974 -0.013668331 0.0070102334 0.056883462 -0.10489869 -2158.974 0 Loop time of 1.03514 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.86101068 -2158.9739596 -2158.9739596 Force two-norm initial, final = 20.5393 0.000479961 Force max component initial, final = 20.1778 0.000394367 Final line search alpha, max atom move = 1 0.000394367 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63729 | 0.63729 | 0.63729 | 0.0 | 61.57 Neigh | 0.27631 | 0.27631 | 0.27631 | 0.0 | 26.69 Comm | 0.04608 | 0.04608 | 0.04608 | 0.0 | 4.45 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.05 Other | | 0.07477 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 334 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963609 -2157.9884 -2157.9884 1401.6844 -307.75375 26.981052 4485.8259 -2157.9884 0 1963700 -2158.0667 -2158.0667 38.371971 -115.44277 124.90217 105.65652 -2158.0667 0 1963800 -2158.0681 -2158.0681 1.7666391 0.86103372 0.92588556 3.5129981 -2158.0681 0 1963900 -2158.0682 -2158.0682 -0.30343769 0.27535046 -0.89287506 -0.29278846 -2158.0682 0 1964000 -2158.0682 -2158.0682 1.2377045 2.0714373 3.3005802 -1.6589042 -2158.0682 0 1964100 -2158.0682 -2158.0682 -0.072433897 0.15608816 -0.15372145 -0.2196684 -2158.0682 0 1964200 -2158.0682 -2158.0682 -0.071131141 0.093932913 -0.077717722 -0.22960861 -2158.0682 0 1964242 -2158.0682 -2158.0682 -0.014999962 -0.0014687448 -0.051616501 0.0080853612 -2158.0682 0 Loop time of 1.06088 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.98840201 -2158.06817381 -2158.06817381 Force two-norm initial, final = 17.1855 0.000224826 Force max component initial, final = 16.8723 0.000194211 Final line search alpha, max atom move = 1 0.000194211 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63887 | 0.63887 | 0.63887 | 0.0 | 60.22 Neigh | 0.3002 | 0.3002 | 0.3002 | 0.0 | 28.30 Comm | 0.047093 | 0.047093 | 0.047093 | 0.0 | 4.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.07404 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 363 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964242 -2157.2862 -2157.2862 1136.1347 -260.70733 35.625939 3633.4856 -2157.2862 0 1964300 -2157.3368 -2157.3368 93.49801 166.65604 56.281491 57.556503 -2157.3368 0 1964400 -2157.3391 -2157.3391 80.324328 44.464164 143.61632 52.892502 -2157.3391 0 1964500 -2157.3391 -2157.3391 0.64713521 -1.3976571 1.2247222 2.1143405 -2157.3391 0 1964600 -2157.3391 -2157.3391 0.058414335 -0.023575323 -0.069185232 0.26800356 -2157.3391 0 1964700 -2157.3391 -2157.3391 -0.04006108 -0.15076383 -0.44742962 0.47801022 -2157.3391 0 1964800 -2157.3391 -2157.3391 -0.06686807 0.28397171 -0.19507991 -0.28949601 -2157.3391 0 1964857 -2157.3391 -2157.3391 -0.060597486 -0.032460555 -0.082828024 -0.06650388 -2157.3391 0 Loop time of 1.0012 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 = -2157.28624734 -2157.33914241 -2157.33914241 Force two-norm initial, final = 13.9243 0.000448496 Force max component initial, final = 13.6719 0.000311753 Final line search alpha, max atom move = 1 0.000311753 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62078 | 0.62078 | 0.62078 | 0.0 | 62.00 Neigh | 0.26395 | 0.26395 | 0.26395 | 0.0 | 26.36 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 4.39 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.0718 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 320 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964857 -2156.7461 -2156.7461 847.56287 -248.01169 4.4196048 2786.2807 -2156.7461 0 1964900 -2156.7759 -2156.7759 -15.453342 -18.614102 -18.126903 -9.6190212 -2156.7759 0 1965000 -2156.7777 -2156.7777 -9.4708924 2.6496209 -26.895023 -4.1672747 -2156.7777 0 1965100 -2156.7778 -2156.7778 0.11487458 -0.30386166 -0.46891539 1.1174008 -2156.7778 0 1965200 -2156.7778 -2156.7778 -0.57474784 -4.0066895 -1.6999637 3.9824096 -2156.7778 0 1965300 -2156.7778 -2156.7778 -0.021999108 0.024576318 -0.08927431 -0.0012993311 -2156.7778 0 1965323 -2156.7778 -2156.7778 0.018035442 0.012444961 0.050312127 -0.0086507636 -2156.7778 0 Loop time of 0.804552 on 1 procs for 466 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 = -2156.74610291 -2156.77777774 -2156.77777774 Force two-norm initial, final = 10.6935 0.000231237 Force max component initial, final = 10.4875 0.000189418 Final line search alpha, max atom move = 1 0.000189418 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47269 | 0.47269 | 0.47269 | 0.0 | 58.75 Neigh | 0.23925 | 0.23925 | 0.23925 | 0.0 | 29.74 Comm | 0.036475 | 0.036475 | 0.036475 | 0.0 | 4.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.05561 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 288 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965323 -2156.3595 -2156.3595 606.24507 -176.97608 17.840333 1977.8709 -2156.3595 0 1965400 -2156.3755 -2156.3755 -102.49969 -81.727594 -76.96367 -148.8078 -2156.3755 0 1965500 -2156.3758 -2156.3758 -8.4963697 -2.0776698 -25.144702 1.7332628 -2156.3758 0 1965600 -2156.3758 -2156.3758 0.4882487 1.9514053 -1.3996581 0.91299889 -2156.3758 0 1965700 -2156.3759 -2156.3759 -0.40579052 -0.03104123 -0.62977606 -0.55655427 -2156.3759 0 1965800 -2156.3759 -2156.3759 0.0099769936 0.14817824 0.18006987 -0.29831712 -2156.3759 0 1965900 -2156.3759 -2156.3759 -0.0089815199 0.031561916 -0.059593083 0.0010866077 -2156.3759 0 1965988 -2156.3759 -2156.3759 -0.086295592 -0.021283651 -0.088380834 -0.14922229 -2156.3759 0 Loop time of 1.05236 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.35950058 -2156.37585139 -2156.37585139 Force two-norm initial, final = 7.59333 0.000860985 Force max component initial, final = 7.44658 0.000561817 Final line search alpha, max atom move = 1 0.000561817 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67282 | 0.67282 | 0.67282 | 0.0 | 63.93 Neigh | 0.2542 | 0.2542 | 0.2542 | 0.0 | 24.15 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 4.37 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.0786 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 306 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965988 -2156.1212 -2156.1212 353.46408 -136.44174 -2.1245218 1198.9585 -2156.1212 0 1966000 -2156.1262 -2156.1262 27.948183 -29.327451 -2.2840935 115.45609 -2156.1262 0 1966100 -2156.1274 -2156.1274 -4.7283352 1.2486264 -9.6377668 -5.7958653 -2156.1274 0 1966200 -2156.1274 -2156.1274 0.15490879 0.043949335 0.21484839 0.20592865 -2156.1274 0 1966300 -2156.1274 -2156.1274 1.0693837 -1.5236013 5.0369509 -0.30519844 -2156.1274 0 1966400 -2156.1274 -2156.1274 -0.0089366415 -0.013026746 0.002971133 -0.016754312 -2156.1274 0 1966500 -2156.1274 -2156.1274 0.023562384 0.032189855 0.0092368744 0.029260423 -2156.1274 0 1966600 -2156.1274 -2156.1274 -0.0022733159 0.00029350442 -0.0035727923 -0.0035406599 -2156.1274 0 1966634 -2156.1274 -2156.1274 0.0046274782 0.0057124244 0.00495966 0.0032103504 -2156.1274 0 Loop time of 0.973899 on 1 procs for 646 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 = -2156.12124245 -2156.12743664 -2156.12743664 Force two-norm initial, final = 4.61539 3.536e-05 Force max component initial, final = 4.51486 2.15137e-05 Final line search alpha, max atom move = 1 2.15137e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6546 | 0.6546 | 0.6546 | 0.0 | 67.21 Neigh | 0.20111 | 0.20111 | 0.20111 | 0.0 | 20.65 Comm | 0.041189 | 0.041189 | 0.041189 | 0.0 | 4.23 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.07628 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 242 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966634 -2156.0287 -2156.0287 156.87094 -20.090001 2.2168863 488.48594 -2156.0287 0 1966700 -2156.0297 -2156.0297 -14.48981 -51.420716 -7.2756578 15.226942 -2156.0297 0 1966800 -2156.0297 -2156.0297 10.502118 4.7603777 11.888285 14.857692 -2156.0297 0 1966900 -2156.0297 -2156.0297 -0.54992964 -1.0165452 -0.34221585 -0.2910279 -2156.0297 0 1967000 -2156.0297 -2156.0297 -0.058885219 -0.043024762 -0.095688388 -0.037942508 -2156.0297 0 1967100 -2156.0297 -2156.0297 0.0032679106 0.0093180037 -0.020534316 0.021020044 -2156.0297 0 1967200 -2156.0297 -2156.0297 -9.2040986e-06 -0.00013737932 8.1703745e-05 2.8063278e-05 -2156.0297 0 1967300 -2156.0297 -2156.0297 -7.0022667e-06 9.758168e-06 4.2251723e-05 -7.3016691e-05 -2156.0297 0 1967400 -2156.0297 -2156.0297 -7.6229711e-08 -1.2201513e-07 -7.7711655e-08 -2.8962351e-08 -2156.0297 0 1967436 -2156.0297 -2156.0297 -1.0384798e-07 -3.3753887e-07 -1.9858469e-08 4.5853395e-08 -2156.0297 0 Loop time of 1.13431 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.02870931 -2156.02971489 -2156.02971489 Force two-norm initial, final = 1.86873 1.28884e-09 Force max component initial, final = 1.83967 1.27126e-09 Final line search alpha, max atom move = 1 1.27126e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81382 | 0.81382 | 0.81382 | 0.0 | 71.75 Neigh | 0.17837 | 0.17837 | 0.17837 | 0.0 | 15.73 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 4.10 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.09467 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 217 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967436 -2156.0794 -2156.0794 -50.438332 41.557795 19.35474 -212.22753 -2156.0794 0 1967500 -2156.0796 -2156.0796 -11.223719 -9.5047732 -1.798372 -22.368012 -2156.0796 0 1967600 -2156.0797 -2156.0797 2.3712258 6.1914009 0.26671937 0.65555723 -2156.0797 0 1967700 -2156.0797 -2156.0797 0.11169365 -0.34257633 0.27574255 0.40191473 -2156.0797 0 1967792 -2156.0797 -2156.0797 -0.0095849434 -0.0056972119 -0.0029368834 -0.020120735 -2156.0797 0 Loop time of 0.572292 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.07942184 -2156.07965637 -2156.07965637 Force two-norm initial, final = 0.832341 0.000210494 Force max component initial, final = 0.799304 7.578e-05 Final line search alpha, max atom move = 1 7.578e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36018 | 0.36018 | 0.36018 | 0.0 | 62.94 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 25.22 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 4.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.06 Other | | 0.04208 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 176 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 : 1967792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967792 -2156.2743 -2156.2743 -276.08062 79.629323 2.6519591 -910.52315 -2156.2743 0 1967800 -2156.2769 -2156.2769 -26.139949 -258.13165 115.19491 64.516887 -2156.2769 0 1967900 -2156.2781 -2156.2781 2.4651827 12.246349 -3.0630389 -1.7877622 -2156.2781 0 1968000 -2156.2781 -2156.2781 -6.793696 -2.853791 -7.0866697 -10.440628 -2156.2781 0 1968100 -2156.2781 -2156.2781 0.091046591 0.076539604 0.23650498 -0.039904812 -2156.2781 0 1968200 -2156.2781 -2156.2781 0.4698757 0.24785992 0.61500215 0.54676503 -2156.2781 0 1968300 -2156.2781 -2156.2781 0.026022734 0.034038511 0.024995977 0.019033712 -2156.2781 0 1968400 -2156.2781 -2156.2781 -0.014973372 0.015991123 -0.010965404 -0.049945835 -2156.2781 0 1968423 -2156.2781 -2156.2781 -0.033543788 0.061441363 -0.18617492 0.024102189 -2156.2781 0 Loop time of 0.910198 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.27426527 -2156.27810893 -2156.27810893 Force two-norm initial, final = 3.49769 0.000796378 Force max component initial, final = 3.4292 0.00070111 Final line search alpha, max atom move = 1 0.00070111 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63843 | 0.63843 | 0.63843 | 0.0 | 70.14 Neigh | 0.15943 | 0.15943 | 0.15943 | 0.0 | 17.52 Comm | 0.037735 | 0.037735 | 0.037735 | 0.0 | 4.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.07387 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968423 -2156.616 -2156.616 -512.7251 131.16756 -30.289655 -1639.0532 -2156.616 0 1968500 -2156.6278 -2156.6278 81.524625 -132.33357 81.353806 295.55364 -2156.6278 0 1968600 -2156.6281 -2156.6281 -14.153339 -10.091182 -13.352887 -19.015948 -2156.6281 0 1968700 -2156.6281 -2156.6281 -2.5705744 -3.7756087 -1.6583992 -2.2777151 -2156.6281 0 1968800 -2156.6281 -2156.6281 2.0197968 -0.53344887 7.1096487 -0.51680946 -2156.6281 0 1968900 -2156.6281 -2156.6281 0.15979198 0.23889614 0.33780587 -0.097326062 -2156.6281 0 1968984 -2156.6281 -2156.6281 -0.041622251 -0.25443687 0.12225179 0.0073183255 -2156.6281 0 Loop time of 0.903153 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.61604485 -2156.6281198 -2156.6281198 Force two-norm initial, final = 6.28667 0.00122407 Force max component initial, final = 6.17241 0.000957997 Final line search alpha, max atom move = 1 0.000957997 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56884 | 0.56884 | 0.56884 | 0.0 | 62.98 Neigh | 0.22866 | 0.22866 | 0.22866 | 0.0 | 25.32 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 4.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.06573 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 278 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968984 -2157.1106 -2157.1106 -702.24688 198.12645 -14.457778 -2290.4093 -2157.1106 0 1969000 -2157.1299 -2157.1299 281.36197 1133.9584 -299.99115 10.118701 -2157.1299 0 1969100 -2157.1349 -2157.1349 -7.2538699 -16.042458 -8.6170448 2.897893 -2157.1349 0 1969200 -2157.135 -2157.135 4.058292 3.6212704 4.8150516 3.7385539 -2157.135 0 1969300 -2157.1351 -2157.1351 -0.36773724 -0.38574631 -2.1905682 1.4731028 -2157.1351 0 1969400 -2157.1351 -2157.1351 -1.1251092 1.022133 -3.0655097 -1.331951 -2157.1351 0 1969500 -2157.1351 -2157.1351 0.055761195 0.49099585 -0.053224809 -0.27048746 -2157.1351 0 1969600 -2157.1351 -2157.1351 -0.27046022 1.0681599 -1.1660635 -0.71347703 -2157.1351 0 1969700 -2157.1351 -2157.1351 0.042689386 -0.49637862 0.49098251 0.13346426 -2157.1351 0 1969800 -2157.1351 -2157.1351 0.0082606888 0.028658888 -0.009521642 0.0056448208 -2157.1351 0 1969900 -2157.1351 -2157.1351 -0.024810981 -0.060963437 0.048683394 -0.062152899 -2157.1351 0 1970000 -2157.1351 -2157.1351 -0.0085222069 -0.0066922617 -0.016475203 -0.0023991564 -2157.1351 0 1970100 -2157.1351 -2157.1351 -5.1518516e-05 -3.052465e-05 -9.6298942e-05 -2.7731957e-05 -2157.1351 0 1970200 -2157.1351 -2157.1351 5.5772459e-06 8.3545023e-07 3.1979375e-06 1.269835e-05 -2157.1351 0 1970300 -2157.1351 -2157.1351 2.4923438e-08 -4.6479224e-08 1.5279838e-07 -3.1548842e-08 -2157.1351 0 1970326 -2157.1351 -2157.1351 -3.209581e-09 -1.1204763e-08 -7.084944e-09 8.6609642e-09 -2157.1351 0 Loop time of 1.94085 on 1 procs for 1342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.11062463 -2157.13507494 -2157.13507494 Force two-norm initial, final = 8.79078 8.00682e-11 Force max component initial, final = 8.62387 4.21777e-11 Final line search alpha, max atom move = 1 4.21777e-11 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 69.86 Neigh | 0.34806 | 0.34806 | 0.34806 | 0.0 | 17.93 Comm | 0.08001 | 0.08001 | 0.08001 | 0.0 | 4.12 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.06 Other | | 0.1555 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 422 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970326 -2157.7652 -2157.7652 -925.07619 223.90339 -23.423574 -2975.7084 -2157.7652 0 1970400 -2157.8055 -2157.8055 -48.343528 6.2447035 -137.46443 -13.810856 -2157.8055 0 1970500 -2157.8067 -2157.8067 -20.953652 -29.019387 4.534231 -38.375801 -2157.8067 0 1970600 -2157.8069 -2157.8069 -7.6471289 -16.333575 -8.9316219 2.32381 -2157.8069 0 1970700 -2157.8069 -2157.8069 0.13786474 -0.070598604 0.19224931 0.29194351 -2157.8069 0 1970800 -2157.8069 -2157.8069 -0.30743884 0.54289737 -0.58589241 -0.87932149 -2157.8069 0 1970900 -2157.8069 -2157.8069 0.10825636 0.14099592 0.044135738 0.13963741 -2157.8069 0 1971000 -2157.8069 -2157.8069 -0.0087182978 0.15263241 0.1512022 -0.3299895 -2157.8069 0 1971100 -2157.8069 -2157.8069 0.00013725699 0.00053794483 -0.00269895 0.0025727762 -2157.8069 0 1971105 -2157.8069 -2157.8069 0.00083170636 0.0029039664 0.0024161794 -0.0028250268 -2157.8069 0 Loop time of 1.26808 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.7651556 -2157.80688415 -2157.80688415 Force two-norm initial, final = 11.4081 2.57113e-05 Force max component initial, final = 11.2016 1.09279e-05 Final line search alpha, max atom move = 1 1.09279e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78571 | 0.78571 | 0.78571 | 0.0 | 61.96 Neigh | 0.33457 | 0.33457 | 0.33457 | 0.0 | 26.38 Comm | 0.055739 | 0.055739 | 0.055739 | 0.0 | 4.40 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.0912 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 406 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971105 -2158.5883 -2158.5883 -1153.9795 232.35595 -46.829253 -3647.4652 -2158.5883 0 1971200 -2158.6509 -2158.6509 -74.361587 -109.97714 75.87025 -188.97788 -2158.6509 0 1971300 -2158.6522 -2158.6522 -14.642405 -17.975586 -0.30730124 -25.644329 -2158.6522 0 1971400 -2158.6522 -2158.6522 -0.28207484 -0.17516058 -2.3449855 1.6739215 -2158.6522 0 1971500 -2158.6522 -2158.6522 -0.97217812 -2.4478495 -2.2628752 1.7941903 -2158.6522 0 1971600 -2158.6522 -2158.6522 -0.64782855 -4.4555514 1.2745994 1.2374664 -2158.6522 0 1971658 -2158.6522 -2158.6522 -0.14289047 -0.28692164 0.013096353 -0.15484611 -2158.6522 0 Loop time of 1.01767 on 1 procs for 553 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 = -2158.58834357 -2158.6521994 -2158.6521994 Force two-norm initial, final = 13.971 0.00128076 Force max component initial, final = 13.7261 0.00107929 Final line search alpha, max atom move = 1 0.00107929 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55757 | 0.55757 | 0.55757 | 0.0 | 54.79 Neigh | 0.34528 | 0.34528 | 0.34528 | 0.0 | 33.93 Comm | 0.047952 | 0.047952 | 0.047952 | 0.0 | 4.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.06628 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 418 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971658 -2159.5896 -2159.5896 -1351.4933 229.19869 -10.730117 -4272.9486 -2159.5896 0 1971700 -2159.6725 -2159.6725 -116.30623 -517.88636 91.219755 77.747912 -2159.6725 0 1971800 -2159.6794 -2159.6794 27.12246 40.511384 19.388252 21.467744 -2159.6794 0 1971900 -2159.6798 -2159.6798 -8.5930534 -8.196735 5.0039804 -22.586406 -2159.6798 0 1972000 -2159.6798 -2159.6798 -1.6127381 -1.9367232 -2.3700126 -0.53147837 -2159.6798 0 1972100 -2159.6798 -2159.6798 -0.46921433 2.3000792 -2.2637762 -1.443946 -2159.6798 0 1972200 -2159.6798 -2159.6798 -0.15658623 -0.27357802 -0.37334243 0.17716177 -2159.6798 0 1972300 -2159.6798 -2159.6798 0.067928992 0.096638955 0.1438584 -0.036710377 -2159.6798 0 1972400 -2159.6798 -2159.6798 0.0068266623 0.1404682 -0.18829277 0.068304559 -2159.6798 0 1972500 -2159.6798 -2159.6798 -0.01246286 0.016197739 -0.051291772 -0.0022945472 -2159.6798 0 1972533 -2159.6798 -2159.6798 -0.0032730031 0.0023245829 -0.01592657 0.003782978 -2159.6798 0 Loop time of 1.34865 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.58960792 -2159.67983636 -2159.67983636 Force two-norm initial, final = 16.3567 0.000102767 Force max component initial, final = 16.0738 5.98883e-05 Final line search alpha, max atom move = 1 5.98883e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88251 | 0.88251 | 0.88251 | 0.0 | 65.44 Neigh | 0.30341 | 0.30341 | 0.30341 | 0.0 | 22.50 Comm | 0.058614 | 0.058614 | 0.058614 | 0.0 | 4.35 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1031 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48084 ave 48084 max 48084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48084 Ave neighs/atom = 414.517 Neighbor list builds = 366 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972533 -2160.7765 -2160.7765 -1546.4077 212.99791 22.79681 -4875.0177 -2160.7765 0 1972600 -2160.8921 -2160.8921 832.90485 830.42025 866.06756 802.22673 -2160.8921 0 1972700 -2160.897 -2160.897 -11.027751 -8.7816157 -14.872035 -9.4296013 -2160.897 0 1972800 -2160.8971 -2160.8971 -24.558035 -31.750945 -40.110758 -1.8124023 -2160.8971 0 1972900 -2160.8971 -2160.8971 1.891566 14.100979 -1.9301159 -6.4961653 -2160.8971 0 1973000 -2160.8971 -2160.8971 -1.0299727 -1.017688 -3.1102111 1.0379809 -2160.8971 0 1973100 -2160.8972 -2160.8972 -3.1840591 -4.5154144 -2.3708117 -2.6659511 -2160.8972 0 1973200 -2160.8972 -2160.8972 0.069012438 -0.14823344 0.40674947 -0.051478722 -2160.8972 0 1973300 -2160.8972 -2160.8972 0.019876992 0.10451841 -0.04245071 -0.0024367227 -2160.8972 0 1973400 -2160.8972 -2160.8972 0.0023355392 0.0088364543 -0.020856625 0.019026788 -2160.8972 0 1973500 -2160.8972 -2160.8972 0.01893621 0.003361331 0.019952754 0.033494544 -2160.8972 0 1973600 -2160.8972 -2160.8972 0.0098970519 0.0085970583 0.007069195 0.014024903 -2160.8972 0 1973700 -2160.8972 -2160.8972 5.0817443e-05 0.00019702671 -1.9884653e-05 -2.4689722e-05 -2160.8972 0 1973780 -2160.8972 -2160.8972 3.3054372e-05 2.8209228e-05 2.2322208e-05 4.863168e-05 -2160.8972 0 Loop time of 1.91013 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.77648813 -2160.89715149 -2160.89715149 Force two-norm initial, final = 18.6524 2.28987e-07 Force max component initial, final = 18.3305 1.82862e-07 Final line search alpha, max atom move = 1 1.82862e-07 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 66.03 Neigh | 0.41861 | 0.41861 | 0.41861 | 0.0 | 21.92 Comm | 0.082086 | 0.082086 | 0.082086 | 0.0 | 4.30 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.06 Other | | 0.1468 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 505 Dangerous builds = 358 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973780 -2162.1516 -2162.1516 -1792.4505 100.21808 19.931001 -5497.5005 -2162.1516 0 1973800 -2162.2836 -2162.2836 -999.96394 -1355.2067 -1075.6914 -568.99373 -2162.2836 0 1973900 -2162.3055 -2162.3055 -2.0219231 -8.1372189 31.401029 -29.329579 -2162.3055 0 1974000 -2162.3063 -2162.3063 -10.659654 0.62886283 -3.144667 -29.463159 -2162.3063 0 1974100 -2162.3065 -2162.3065 -3.2662124 -3.7798122 -6.6864945 0.66766955 -2162.3065 0 1974200 -2162.3065 -2162.3065 9.8332345 12.64524 4.6202626 12.234201 -2162.3065 0 1974300 -2162.3065 -2162.3065 -17.638983 -27.230402 7.759035 -33.445581 -2162.3065 0 1974400 -2162.3065 -2162.3065 -0.17684957 -0.15230871 -0.20026279 -0.17797721 -2162.3065 0 1974500 -2162.3065 -2162.3065 0.0091533065 0.035373393 -0.012398039 0.0044845658 -2162.3065 0 1974600 -2162.3065 -2162.3065 0.012723494 0.031309345 0.010674497 -0.0038133589 -2162.3065 0 1974602 -2162.3065 -2162.3065 0.0090886136 -0.0091040328 0.01955511 0.016814764 -2162.3065 0 Loop time of 1.4297 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.15158696 -2162.30649164 -2162.30649164 Force two-norm initial, final = 21.0091 0.000138838 Force max component initial, final = 20.6607 7.34551e-05 Final line search alpha, max atom move = 1 7.34551e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82756 | 0.82756 | 0.82756 | 0.0 | 57.88 Neigh | 0.43834 | 0.43834 | 0.43834 | 0.0 | 30.66 Comm | 0.06511 | 0.06511 | 0.06511 | 0.0 | 4.55 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.09777 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 522 Dangerous builds = 370 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974602 -2163.7078 -2163.7078 -1959.8522 2.0055479 48.5376 -5930.0997 -2163.7078 0 1974700 -2163.8919 -2163.8919 -26.605214 78.770478 85.312344 -243.89846 -2163.8919 0 1974800 -2163.8934 -2163.8934 -24.235376 24.641897 -18.365261 -78.982764 -2163.8934 0 1974900 -2163.8936 -2163.8936 -0.59339057 -5.7213939 0.024235494 3.9169867 -2163.8936 0 1975000 -2163.8936 -2163.8936 3.6461591 2.5978795 -2.6190488 10.959647 -2163.8936 0 1975100 -2163.8936 -2163.8936 -0.19847476 0.15255838 -1.4876756 0.7396929 -2163.8936 0 1975200 -2163.8936 -2163.8936 -0.37445121 -0.81451779 -0.4883276 0.17949175 -2163.8936 0 1975300 -2163.8936 -2163.8936 0.13284041 0.79569549 -0.17500622 -0.22216805 -2163.8936 0 1975400 -2163.8936 -2163.8936 -0.023730145 -0.043466274 -0.025580819 -0.0021433414 -2163.8936 0 1975402 -2163.8936 -2163.8936 -0.019775088 0.12972884 0.059643171 -0.24869727 -2163.8936 0 Loop time of 1.39588 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.70780853 -2163.89360538 -2163.89360538 Force two-norm initial, final = 22.6615 0.00109639 Force max component initial, final = 22.2739 0.000934164 Final line search alpha, max atom move = 1 0.000934164 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80508 | 0.80508 | 0.80508 | 0.0 | 57.68 Neigh | 0.43078 | 0.43078 | 0.43078 | 0.0 | 30.86 Comm | 0.064174 | 0.064174 | 0.064174 | 0.0 | 4.60 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.09495 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 524 Dangerous builds = 367 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975402 -2165.4085 -2165.4085 -2099.6341 -187.17945 111.97849 -6223.7012 -2165.4085 0 1975500 -2165.6158 -2165.6158 -349.95559 -512.97214 -42.689492 -494.20515 -2165.6158 0 1975600 -2165.6187 -2165.6187 2.0735538 -16.947148 -6.2399014 29.40771 -2165.6187 0 1975700 -2165.6187 -2165.6187 -1.235156 -0.84288924 -0.93320662 -1.9293722 -2165.6187 0 1975800 -2165.6188 -2165.6188 3.3341358 3.9034131 6.4576284 -0.35863403 -2165.6188 0 1975900 -2165.6188 -2165.6188 -0.38269859 -0.22658007 -0.078580168 -0.84293553 -2165.6188 0 1976000 -2165.6188 -2165.6188 0.11618905 -0.04543957 0.013797855 0.38020888 -2165.6188 0 1976100 -2165.6188 -2165.6188 -0.013878154 -0.0086496589 -0.0016054245 -0.031379377 -2165.6188 0 1976150 -2165.6188 -2165.6188 -0.044706291 0.031086274 -0.089565489 -0.075639657 -2165.6188 0 Loop time of 1.25848 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.40845803 -2165.61877024 -2165.61877024 Force two-norm initial, final = 23.7952 0.000616262 Force max component initial, final = 23.3627 0.00033602 Final line search alpha, max atom move = 1 0.00033602 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7533 | 0.7533 | 0.7533 | 0.0 | 59.86 Neigh | 0.35982 | 0.35982 | 0.35982 | 0.0 | 28.59 Comm | 0.056401 | 0.056401 | 0.056401 | 0.0 | 4.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.08811 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 440 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976150 -2167.1857 -2167.1857 -2132.5383 -412.6217 238.59049 -6223.5838 -2167.1857 0 1976200 -2167.387 -2167.387 31.757629 46.922958 -124.30307 172.653 -2167.387 0 1976300 -2167.3992 -2167.3992 -39.357468 -58.017332 24.203106 -84.25818 -2167.3992 0 1976400 -2167.3995 -2167.3995 -2.8042054 -4.388386 -2.2309755 -1.7932545 -2167.3995 0 1976500 -2167.3995 -2167.3995 1.6074589 0.92508462 3.3991581 0.49813391 -2167.3995 0 1976600 -2167.3995 -2167.3995 -0.69327288 -0.62627992 -0.048784638 -1.4047541 -2167.3995 0 1976700 -2167.3995 -2167.3995 -0.32515821 -1.2819281 -0.29254485 0.5989983 -2167.3995 0 1976800 -2167.3995 -2167.3995 0.16648551 0.83075875 -0.12256394 -0.20873827 -2167.3995 0 1976900 -2167.3995 -2167.3995 0.013060531 -0.021029681 0.030224637 0.029986638 -2167.3995 0 1977000 -2167.3995 -2167.3995 0.010944889 -0.012608232 -0.043148154 0.088591052 -2167.3995 0 1977100 -2167.3995 -2167.3995 -0.050211973 -0.02769382 -0.086641835 -0.036300264 -2167.3995 0 1977200 -2167.3995 -2167.3995 -0.081166383 -0.089285754 -0.20133103 0.04711764 -2167.3995 0 1977300 -2167.3995 -2167.3995 -0.10825075 -0.11226708 -0.019815869 -0.1926693 -2167.3995 0 1977336 -2167.3995 -2167.3995 0.0063898672 0.040361706 0.062484759 -0.083676863 -2167.3995 0 Loop time of 1.78224 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.18573227 -2167.39953149 -2167.39953149 Force two-norm initial, final = 23.8481 0.000443799 Force max component initial, final = 23.3476 0.000313939 Final line search alpha, max atom move = 1 0.000313939 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 67.00 Neigh | 0.37367 | 0.37367 | 0.37367 | 0.0 | 20.97 Comm | 0.075433 | 0.075433 | 0.075433 | 0.0 | 4.23 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.06 Other | | 0.1377 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48292 ave 48292 max 48292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48292 Ave neighs/atom = 416.31 Neighbor list builds = 458 Dangerous builds = 321 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977336 -2168.9045 -2168.9045 -2037.8899 -715.89273 409.78991 -5807.5668 -2168.9045 0 1977400 -2169.0863 -2169.0863 1144.405 2271.5473 94.68188 1066.9857 -2169.0863 0 1977500 -2169.0927 -2169.0927 23.078253 56.6306 -2.1893029 14.793462 -2169.0927 0 1977600 -2169.0928 -2169.0928 0.6520775 1.8232108 0.026983288 0.10603836 -2169.0928 0 1977700 -2169.0928 -2169.0928 -0.65325438 -0.47005816 0.38975436 -1.8794593 -2169.0928 0 1977800 -2169.0928 -2169.0928 2.5403291 -0.0044232072 4.9641239 2.6612865 -2169.0928 0 1977900 -2169.0928 -2169.0928 -0.020681633 -0.01017196 -0.016661373 -0.035211566 -2169.0928 0 1978000 -2169.0928 -2169.0928 0.067051923 0.084723609 0.04560191 0.07083025 -2169.0928 0 1978100 -2169.0928 -2169.0928 -0.00066215678 -0.00056807372 -0.0010774132 -0.00034098345 -2169.0928 0 1978200 -2169.0928 -2169.0928 -8.8092182e-08 -2.8258297e-07 -3.8423768e-07 4.025441e-07 -2169.0928 0 1978300 -2169.0928 -2169.0928 -4.1461613e-08 -1.0966852e-07 1.4206293e-08 -2.8922611e-08 -2169.0928 0 1978323 -2169.0928 -2169.0928 -1.3957046e-08 -4.1161546e-08 2.6185597e-08 -2.6895189e-08 -2169.0928 0 Loop time of 1.51132 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.90449659 -2169.09284911 -2169.09284911 Force two-norm initial, final = 22.4046 2.22461e-10 Force max component initial, final = 21.7737 1.54226e-10 Final line search alpha, max atom move = 1 1.54226e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99743 | 0.99743 | 0.99743 | 0.0 | 66.00 Neigh | 0.33296 | 0.33296 | 0.33296 | 0.0 | 22.03 Comm | 0.064396 | 0.064396 | 0.064396 | 0.0 | 4.26 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1154 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48310 ave 48310 max 48310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48310 Ave neighs/atom = 416.466 Neighbor list builds = 405 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978323 -2170.375 -2170.375 -1711.7907 -1029.3993 674.6769 -4780.6497 -2170.375 0 1978400 -2170.4985 -2170.4985 66.170685 -55.957512 144.43588 110.03368 -2170.4985 0 1978500 -2170.5034 -2170.5034 -24.312331 -47.546635 -36.413283 11.022926 -2170.5034 0 1978600 -2170.5036 -2170.5036 -1.5251972 -1.3848276 -0.29475921 -2.8960047 -2170.5036 0 1978700 -2170.5036 -2170.5036 -0.67778716 -0.91192455 -0.41730467 -0.70413226 -2170.5036 0 1978800 -2170.5036 -2170.5036 -0.70172604 1.962524 0.42021082 -4.487913 -2170.5036 0 1978900 -2170.5036 -2170.5036 -0.93405213 0.62858883 -1.2155189 -2.2152263 -2170.5036 0 1978993 -2170.5036 -2170.5036 -0.10491402 -0.046342317 0.030948423 -0.29934818 -2170.5036 0 Loop time of 1.17635 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 = -2170.37498152 -2170.50362871 -2170.50362871 Force two-norm initial, final = 18.8431 0.00122445 Force max component initial, final = 17.9138 0.00112183 Final line search alpha, max atom move = 1 0.00112183 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6762 | 0.6762 | 0.6762 | 0.0 | 57.48 Neigh | 0.36568 | 0.36568 | 0.36568 | 0.0 | 31.09 Comm | 0.053979 | 0.053979 | 0.053979 | 0.0 | 4.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.07977 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 445 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978993 -2171.3764 -2171.3764 -1198.1228 -1345.9431 987.4006 -3235.8258 -2171.3764 0 1979000 -2171.4133 -2171.4133 -206.46344 -383.06545 -665.50343 429.17857 -2171.4133 0 1979100 -2171.4319 -2171.4319 -106.00979 49.055545 -91.150882 -275.93404 -2171.4319 0 1979200 -2171.4331 -2171.4331 -1.7369128 -2.7263992 -4.2790522 1.794713 -2171.4331 0 1979300 -2171.4331 -2171.4331 -9.6029195 -13.719453 -4.3581348 -10.73117 -2171.4331 0 1979400 -2171.4331 -2171.4331 0.45459904 0.28795736 0.51079232 0.56504742 -2171.4331 0 1979500 -2171.4331 -2171.4331 -2.4106286 -7.8335731 -3.0202715 3.6219587 -2171.4331 0 1979600 -2171.4331 -2171.4331 0.8335292 0.4161298 1.377316 0.70714183 -2171.4331 0 1979700 -2171.4331 -2171.4331 0.10745529 0.10299026 0.10354307 0.11583254 -2171.4331 0 1979800 -2171.4331 -2171.4331 0.00067508285 0.018632825 0.0061639192 -0.022771496 -2171.4331 0 1979900 -2171.4331 -2171.4331 0.0026894217 0.013189555 0.0061623409 -0.011283631 -2171.4331 0 1980000 -2171.4331 -2171.4331 -8.4529452e-05 0.00022334715 0.00016497475 -0.00064191025 -2171.4331 0 1980100 -2171.4331 -2171.4331 -0.0011293997 -0.00023753487 0.001858154 -0.0050088182 -2171.4331 0 1980200 -2171.4331 -2171.4331 -1.1896309e-06 -2.9681112e-06 -3.1854398e-07 -2.8223747e-07 -2171.4331 0 1980296 -2171.4331 -2171.4331 2.1299574e-06 1.6695744e-06 1.8016444e-06 2.9186534e-06 -2171.4331 0 Loop time of 1.95573 on 1 procs for 1303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.37640854 -2171.43309851 -2171.43309851 Force two-norm initial, final = 13.8497 1.44556e-08 Force max component initial, final = 12.1198 1.09327e-08 Final line search alpha, max atom move = 1 1.09327e-08 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 67.34 Neigh | 0.40141 | 0.40141 | 0.40141 | 0.0 | 20.52 Comm | 0.082991 | 0.082991 | 0.082991 | 0.0 | 4.24 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.06 Other | | 0.1529 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 488 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980296 -2171.767 -2171.767 -486.05452 -1502.9728 1262.4186 -1217.6093 -2171.767 0 1980300 -2171.7697 -2171.7697 675.18443 -55.76077 1220.3299 860.98412 -2171.7697 0 1980400 -2171.7756 -2171.7756 -55.782824 27.851309 -61.912911 -133.28687 -2171.7756 0 1980500 -2171.7757 -2171.7757 6.4743892 -7.3625859 14.488992 12.296761 -2171.7757 0 1980600 -2171.7757 -2171.7757 -0.036567838 -0.014132919 0.12915785 -0.22472845 -2171.7757 0 1980700 -2171.7757 -2171.7757 0.85180268 0.73010807 0.96738283 0.85791715 -2171.7757 0 1980800 -2171.7757 -2171.7757 -0.1670678 0.24123709 -0.6183532 -0.1240873 -2171.7757 0 1980900 -2171.7757 -2171.7757 -0.01877085 0.0095389136 -0.10094155 0.035090089 -2171.7757 0 1981000 -2171.7757 -2171.7757 -0.15397045 -0.92889758 1.8623706 -1.3953843 -2171.7757 0 1981100 -2171.7757 -2171.7757 -0.071824163 -0.017690102 0.10798101 -0.3057634 -2171.7757 0 1981200 -2171.7757 -2171.7757 -0.0020503737 -0.018773013 0.0033642121 0.0092576802 -2171.7757 0 1981300 -2171.7757 -2171.7757 0.064295203 0.084983725 0.061493856 0.046408027 -2171.7757 0 1981400 -2171.7757 -2171.7757 -0.0037417737 -0.0058267678 -0.0047636517 -0.0006349017 -2171.7757 0 1981500 -2171.7757 -2171.7757 -0.0011039531 0.0053455666 -0.0020814492 -0.0065759767 -2171.7757 0 1981579 -2171.7757 -2171.7757 6.3770002e-05 -0.0002150889 0.00036005346 4.6345454e-05 -2171.7757 0 Loop time of 1.80733 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.76701758 -2171.7756869 -2171.7756869 Force two-norm initial, final = 8.69624 1.58182e-06 Force max component initial, final = 5.62781 1.34774e-06 Final line search alpha, max atom move = 1 1.34774e-06 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 71.73 Neigh | 0.28566 | 0.28566 | 0.28566 | 0.0 | 15.81 Comm | 0.073632 | 0.073632 | 0.073632 | 0.0 | 4.07 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.06 Other | | 0.1502 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 346 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981579 -2171.572 -2171.572 255.7329 -1473.2049 1499.8471 740.55648 -2171.572 0 1981600 -2171.5758 -2171.5758 -9.9146816 -4.9300605 -18.517527 -6.2964571 -2171.5758 0 1981700 -2171.5762 -2171.5762 -7.8617272 52.498591 -23.802274 -52.281499 -2171.5762 0 1981800 -2171.5762 -2171.5762 -10.954574 -6.9187556 -8.3048665 -17.640101 -2171.5762 0 1981900 -2171.5762 -2171.5762 2.5163732 -2.5832165 0.68599805 9.4463382 -2171.5762 0 1982000 -2171.5762 -2171.5762 -0.39668814 0.08235806 -0.57060154 -0.70182094 -2171.5762 0 1982100 -2171.5762 -2171.5762 -0.041170339 -0.57351099 0.17784675 0.27215322 -2171.5762 0 1982200 -2171.5762 -2171.5762 0.050176117 0.10196796 0.090801267 -0.042240875 -2171.5762 0 1982300 -2171.5762 -2171.5762 -0.013481165 0.063522247 -0.014239037 -0.089726705 -2171.5762 0 1982400 -2171.5762 -2171.5762 0.2209797 -0.072551561 0.38304393 0.35244673 -2171.5762 0 1982500 -2171.5762 -2171.5762 0.0614636 -0.0089730668 0.10528795 0.088075912 -2171.5762 0 1982600 -2171.5762 -2171.5762 0.11613936 -0.0040131006 0.16405713 0.18837405 -2171.5762 0 1982700 -2171.5762 -2171.5762 -0.019647552 -0.16077472 0.097550864 0.0042812017 -2171.5762 0 1982800 -2171.5762 -2171.5762 -0.0086820139 -0.022196511 -0.014754867 0.010905337 -2171.5762 0 1982823 -2171.5762 -2171.5762 -0.016576284 -0.0050312949 -0.029778639 -0.014918919 -2171.5762 0 Loop time of 1.71083 on 1 procs for 1244 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.57201828 -2171.57620709 -2171.57620709 Force two-norm initial, final = 8.36482 0.00012766 Force max component initial, final = 5.61551 0.000111473 Final line search alpha, max atom move = 1 0.000111473 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 74.20 Neigh | 0.22642 | 0.22642 | 0.22642 | 0.0 | 13.23 Comm | 0.067667 | 0.067667 | 0.067667 | 0.0 | 3.96 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.07 Other | | 0.1458 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 273 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982823 -2172.0246 -2172.0246 -602.2738 -108.84822 -99.926192 -1598.047 -2172.0246 0 1982900 -2172.0378 -2172.0378 -57.507925 -119.82983 -14.208637 -38.485312 -2172.0378 0 1983000 -2172.0383 -2172.0383 3.675265 8.4311403 -4.1111989 6.7058537 -2172.0383 0 1983100 -2172.0383 -2172.0383 -0.34732028 -0.20466697 -0.049226229 -0.78806764 -2172.0383 0 1983200 -2172.0383 -2172.0383 0.05092295 -0.11231285 -0.76778067 1.0328624 -2172.0383 0 1983300 -2172.0383 -2172.0383 -0.16119965 -0.65836486 -0.18497954 0.35974543 -2172.0383 0 1983400 -2172.0383 -2172.0383 0.040207944 0.062511878 0.23557293 -0.17746098 -2172.0383 0 1983500 -2172.0383 -2172.0383 -0.012390086 -0.14497007 0.033566191 0.074233625 -2172.0383 0 1983600 -2172.0383 -2172.0383 -0.0032687659 -0.054231266 -0.011221783 0.055646752 -2172.0383 0 1983700 -2172.0383 -2172.0383 0.00030355025 -0.0023120976 0.0022199628 0.0010027856 -2172.0383 0 1983800 -2172.0383 -2172.0383 0.0020719075 -0.0063453399 0.019497024 -0.0069359611 -2172.0383 0 1983900 -2172.0383 -2172.0383 0.0018865998 0.0017913147 0.0019017624 0.0019667225 -2172.0383 0 1983984 -2172.0383 -2172.0383 3.0120131e-07 3.1055259e-07 2.8779419e-07 3.0525716e-07 -2172.0383 0 Loop time of 1.65733 on 1 procs for 1161 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 = -2172.0245802 -2172.03828851 -2172.03828851 Force two-norm initial, final = 6.13257 3.0761e-09 Force max component initial, final = 5.98351 1.16262e-09 Final line search alpha, max atom move = 1 1.16262e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 71.08 Neigh | 0.27433 | 0.27433 | 0.27433 | 0.0 | 16.55 Comm | 0.06774 | 0.06774 | 0.06774 | 0.0 | 4.09 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.136 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 330 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983984 -2171.52 -2171.52 692.66571 -1430.7762 1678.3009 1830.4725 -2171.52 0 1984000 -2171.5348 -2171.5348 -36.586176 -19.775607 -18.338067 -71.644854 -2171.5348 0 1984100 -2171.5378 -2171.5378 -4.7496504 2.7967004 9.1240966 -26.169748 -2171.5378 0 1984200 -2171.538 -2171.538 -1.1661432 -0.067522336 -1.0823318 -2.3485756 -2171.538 0 1984300 -2171.538 -2171.538 -0.037828037 0.15828417 -0.034181745 -0.23758653 -2171.538 0 1984400 -2171.538 -2171.538 0.53124937 0.16838493 0.96693348 0.4584297 -2171.538 0 1984500 -2171.538 -2171.538 0.10880317 0.1014556 0.097437729 0.12751617 -2171.538 0 1984600 -2171.538 -2171.538 0.047477587 -0.027467318 0.096778079 0.073122 -2171.538 0 1984700 -2171.538 -2171.538 -0.28826305 -0.18560482 -0.32639053 -0.3527938 -2171.538 0 1984800 -2171.538 -2171.538 0.00069869315 -0.00028984623 0.00025003732 0.0021358884 -2171.538 0 1984900 -2171.538 -2171.538 -0.017641229 -0.0064912954 -0.024266182 -0.022166209 -2171.538 0 1985000 -2171.538 -2171.538 0.0014259418 -8.5641786e-05 0.0016721158 0.0026913513 -2171.538 0 1985046 -2171.538 -2171.538 -0.001876201 -0.0018769979 -0.0018692385 -0.0018823664 -2171.538 0 Loop time of 1.51873 on 1 procs for 1062 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.52000755 -2171.53798049 -2171.53798049 Force two-norm initial, final = 10.8221 1.21788e-05 Force max component initial, final = 6.85286 7.04683e-06 Final line search alpha, max atom move = 1 7.04683e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 71.03 Neigh | 0.2519 | 0.2519 | 0.2519 | 0.0 | 16.59 Comm | 0.062215 | 0.062215 | 0.062215 | 0.0 | 4.10 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.1246 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48378 ave 48378 max 48378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48378 Ave neighs/atom = 417.052 Neighbor list builds = 302 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985046 -2170.7897 -2170.7897 1046.1526 -1186.718 1615.6163 2709.5595 -2170.7897 0 1985100 -2170.8234 -2170.8234 31.680147 16.960315 56.4303 21.649826 -2170.8234 0 1985200 -2170.8251 -2170.8251 -4.2774405 -4.266863 -12.333392 3.7679334 -2170.8251 0 1985300 -2170.8252 -2170.8252 -1.7520702 0.78823225 -7.1361952 1.0917524 -2170.8252 0 1985400 -2170.8252 -2170.8252 0.015397146 0.96753227 -1.5967081 0.67536723 -2170.8252 0 1985500 -2170.8252 -2170.8252 -0.93241407 -2.3828465 -1.2136313 0.79923551 -2170.8252 0 1985600 -2170.8252 -2170.8252 -0.046774312 0.0015644098 -0.024945836 -0.11694151 -2170.8252 0 1985700 -2170.8252 -2170.8252 -0.0063260982 -0.015394923 -0.0048921232 0.001308752 -2170.8252 0 1985713 -2170.8252 -2170.8252 0.010958783 0.020759589 0.010625359 0.0014914004 -2170.8252 0 Loop time of 1.10263 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.78966502 -2170.82518336 -2170.82518336 Force two-norm initial, final = 12.784 9.55385e-05 Force max component initial, final = 10.1454 7.77637e-05 Final line search alpha, max atom move = 1 7.77637e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6748 | 0.6748 | 0.6748 | 0.0 | 61.20 Neigh | 0.29913 | 0.29913 | 0.29913 | 0.0 | 27.13 Comm | 0.048949 | 0.048949 | 0.048949 | 0.0 | 4.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.07903 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 362 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985713 -2170.0243 -2170.0243 1089.4626 -1020.3341 1384.3486 2904.3733 -2170.0243 0 1985800 -2170.0639 -2170.0639 -7.5598627 -14.811149 6.8058855 -14.674325 -2170.0639 0 1985900 -2170.0645 -2170.0645 -1.9497127 -14.985958 9.4165653 -0.27974583 -2170.0645 0 1986000 -2170.0645 -2170.0645 -3.0869666 -5.9211448 -3.6805451 0.34079017 -2170.0645 0 1986100 -2170.0645 -2170.0645 -0.064169111 -0.36852659 0.73779085 -0.56177159 -2170.0645 0 1986200 -2170.0645 -2170.0645 -0.047393022 -0.2244193 0.046380456 0.035859778 -2170.0645 0 1986300 -2170.0645 -2170.0645 0.0071974778 -0.0010345918 0.014716973 0.0079100518 -2170.0645 0 1986344 -2170.0645 -2170.0645 0.00015195586 0.0017120363 -0.0018518737 0.00059570501 -2170.0645 0 Loop time of 0.997842 on 1 procs for 631 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 = -2170.02429758 -2170.06451486 -2170.06451486 Force two-norm initial, final = 12.8288 9.86367e-06 Force max component initial, final = 10.8773 6.93649e-06 Final line search alpha, max atom move = 1 6.93649e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63807 | 0.63807 | 0.63807 | 0.0 | 63.95 Neigh | 0.24236 | 0.24236 | 0.24236 | 0.0 | 24.29 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 4.33 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.07349 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 294 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986344 -2169.3328 -2169.3328 1011.6274 -783.18985 1153.1054 2664.9668 -2169.3328 0 1986400 -2169.3643 -2169.3643 121.24233 220.19232 105.2579 38.276756 -2169.3643 0 1986500 -2169.3661 -2169.3661 -14.601895 -27.444962 0.46874464 -16.829469 -2169.3661 0 1986600 -2169.3664 -2169.3664 -0.28179032 -1.4184023 -0.4028082 0.97583952 -2169.3664 0 1986700 -2169.3664 -2169.3664 2.9032507 3.8365411 0.77123179 4.1019794 -2169.3664 0 1986800 -2169.3664 -2169.3664 -0.41498459 0.60654583 -0.49631892 -1.3551807 -2169.3664 0 1986900 -2169.3664 -2169.3664 0.030761766 -0.063590685 0.087292473 0.068583509 -2169.3664 0 1987000 -2169.3664 -2169.3664 0.13433821 0.44485462 0.18026964 -0.22210963 -2169.3664 0 1987099 -2169.3664 -2169.3664 0.0028295416 0.0086317269 0.0038000829 -0.0039431849 -2169.3664 0 Loop time of 1.16732 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.33276503 -2169.36642411 -2169.36642411 Force two-norm initial, final = 11.4436 5.90739e-05 Force max component initial, final = 9.98305 3.23454e-05 Final line search alpha, max atom move = 1 3.23454e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76452 | 0.76452 | 0.76452 | 0.0 | 65.49 Neigh | 0.26479 | 0.26479 | 0.26479 | 0.0 | 22.68 Comm | 0.049511 | 0.049511 | 0.049511 | 0.0 | 4.24 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.08768 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 318 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987099 -2168.774 -2168.774 806.72656 -589.6402 852.55619 2157.2637 -2168.774 0 1987100 -2168.7752 -2168.7752 -500.73362 -795.04839 -368.69178 -338.4607 -2168.7752 0 1987200 -2168.796 -2168.796 11.678312 14.352105 18.35137 2.3314614 -2168.796 0 1987300 -2168.7963 -2168.7963 2.5950115 3.5106583 0.91641293 3.3579633 -2168.7963 0 1987400 -2168.7963 -2168.7963 0.75011201 0.32817448 0.67449511 1.2476664 -2168.7963 0 1987500 -2168.7963 -2168.7963 -0.56313901 -1.0915734 0.1319973 -0.72984097 -2168.7963 0 1987600 -2168.7963 -2168.7963 -0.023410283 0.096345588 -0.049599459 -0.11697698 -2168.7963 0 1987700 -2168.7963 -2168.7963 -0.0063201753 0.016350453 -0.063485535 0.028174556 -2168.7963 0 1987708 -2168.7963 -2168.7963 -0.0049509524 0.0036438279 -0.018174453 -0.00032223249 -2168.7963 0 Loop time of 0.957678 on 1 procs for 609 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 = -2168.773996 -2168.79627854 -2168.79627854 Force two-norm initial, final = 9.1142 7.09196e-05 Force max component initial, final = 8.08298 6.81069e-05 Final line search alpha, max atom move = 1 6.81069e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61717 | 0.61717 | 0.61717 | 0.0 | 64.44 Neigh | 0.22664 | 0.22664 | 0.22664 | 0.0 | 23.67 Comm | 0.041442 | 0.041442 | 0.041442 | 0.0 | 4.33 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.07174 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 272 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987708 -2168.3803 -2168.3803 580.32147 -392.46784 595.15366 1538.2786 -2168.3803 0 1987800 -2168.3914 -2168.3914 -54.971817 2.3846558 -150.33151 -16.9686 -2168.3914 0 1987900 -2168.3916 -2168.3916 10.573922 1.9069576 10.035636 19.779173 -2168.3916 0 1988000 -2168.3916 -2168.3916 2.0277321 0.26807156 2.8515073 2.9636173 -2168.3916 0 1988100 -2168.3916 -2168.3916 1.19741 1.5798642 1.5167939 0.49557176 -2168.3916 0 1988200 -2168.3916 -2168.3916 0.10058609 0.19032482 0.23170197 -0.12026853 -2168.3916 0 1988300 -2168.3916 -2168.3916 -0.015851623 0.08374526 -0.0066241627 -0.12467596 -2168.3916 0 1988400 -2168.3916 -2168.3916 0.0042833157 0.00070193421 -0.00077144526 0.012919458 -2168.3916 0 1988500 -2168.3916 -2168.3916 -2.4679234e-05 -1.7791231e-05 -2.5637686e-05 -3.0608786e-05 -2168.3916 0 1988600 -2168.3916 -2168.3916 -2.1910097e-06 -1.10974e-06 -4.4696169e-07 -5.0163273e-06 -2168.3916 0 1988681 -2168.3916 -2168.3916 1.555806e-08 2.2967444e-08 1.1914017e-08 1.1792718e-08 -2168.3916 0 Loop time of 1.41688 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.38025031 -2168.39156758 -2168.39156758 Force two-norm initial, final = 6.45677 1.59222e-10 Force max component initial, final = 5.76477 8.60868e-11 Final line search alpha, max atom move = 1 8.60868e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98539 | 0.98539 | 0.98539 | 0.0 | 69.55 Neigh | 0.2562 | 0.2562 | 0.2562 | 0.0 | 18.08 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 4.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1147 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48330 ave 48330 max 48330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48330 Ave neighs/atom = 416.638 Neighbor list builds = 308 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988681 -2168.1695 -2168.1695 318.19869 -199.56438 313.03947 841.12098 -2168.1695 0 1988700 -2168.1723 -2168.1723 177.14048 -28.694199 319.23436 240.88129 -2168.1723 0 1988800 -2168.1729 -2168.1729 -54.722822 -17.339813 -67.364046 -79.464608 -2168.1729 0 1988900 -2168.1729 -2168.1729 -7.9333872 -7.0729371 -13.1113 -3.6159249 -2168.1729 0 1989000 -2168.1729 -2168.1729 0.51182861 0.58983511 1.604449 -0.65879829 -2168.1729 0 1989100 -2168.1729 -2168.1729 0.11693294 0.095228714 0.12307726 0.13249285 -2168.1729 0 1989106 -2168.1729 -2168.1729 0.035511103 0.044914669 -0.020222779 0.08184142 -2168.1729 0 Loop time of 0.711353 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.16951077 -2168.17289704 -2168.17289704 Force two-norm initial, final = 3.50186 0.000397665 Force max component initial, final = 3.15256 0.000306743 Final line search alpha, max atom move = 1 0.000306743 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 60.53 Neigh | 0.19796 | 0.19796 | 0.19796 | 0.0 | 27.83 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 4.50 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05 Other | | 0.05033 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48370 ave 48370 max 48370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48370 Ave neighs/atom = 416.983 Neighbor list builds = 238 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989106 -2168.1461 -2168.1461 31.231443 -43.869199 35.053516 102.51001 -2168.1461 0 1989200 -2168.1461 -2168.1461 -0.34576232 0.84114062 -0.68634122 -1.1920864 -2168.1461 0 1989300 -2168.1461 -2168.1461 0.00018427882 -0.094735052 0.12306095 -0.027773058 -2168.1461 0 1989400 -2168.1461 -2168.1461 -0.018215749 -0.0085906318 -0.0067790215 -0.039277595 -2168.1461 0 1989424 -2168.1461 -2168.1461 -0.040238051 -0.039432836 -0.014758229 -0.066523089 -2168.1461 0 Loop time of 0.449579 on 1 procs for 318 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.14607546 -2168.1461334 -2168.1461334 Force two-norm initial, final = 0.445905 0.000439937 Force max component initial, final = 0.384241 0.000249349 Final line search alpha, max atom move = 1 0.000249349 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32294 | 0.32294 | 0.32294 | 0.0 | 71.83 Neigh | 0.070695 | 0.070695 | 0.070695 | 0.0 | 15.72 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 4.05 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.06 Other | | 0.03737 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989424 -2168.3106 -2168.3106 -237.19189 129.91975 -222.26116 -619.23426 -2168.3106 0 1989500 -2168.3123 -2168.3123 2.9933837 3.7730916 2.1892215 3.017838 -2168.3123 0 1989600 -2168.3124 -2168.3124 1.0988985 0.64459738 1.6968808 0.95521714 -2168.3124 0 1989700 -2168.3124 -2168.3124 0.79114669 0.72062253 0.70786679 0.94495076 -2168.3124 0 1989800 -2168.3124 -2168.3124 -0.072262799 0.0018408665 -0.15045805 -0.068171208 -2168.3124 0 1989900 -2168.3124 -2168.3124 -1.0309378e-05 -0.0023398008 -0.0021149491 0.0044238217 -2168.3124 0 1989924 -2168.3124 -2168.3124 0.00070420255 0.0013113978 -0.0017636011 0.0025648109 -2168.3124 0 Loop time of 0.813426 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.31056662 -2168.31238422 -2168.31238422 Force two-norm initial, final = 2.55276 1.42567e-05 Force max component initial, final = 2.32111 9.61388e-06 Final line search alpha, max atom move = 1 9.61388e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50913 | 0.50913 | 0.50913 | 0.0 | 62.59 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 25.61 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 4.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.05 Other | | 0.06 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 246 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989924 -2168.6586 -2168.6586 -462.89364 343.21441 -465.40639 -1266.489 -2168.6586 0 1990000 -2168.6664 -2168.6664 -5.5529082 -20.918748 -5.1513921 9.4114158 -2168.6664 0 1990100 -2168.6667 -2168.6667 1.8889828 7.9321984 -30.656961 28.391711 -2168.6667 0 1990200 -2168.6667 -2168.6667 -9.9570712 1.6793705 -4.4163546 -27.134229 -2168.6667 0 1990300 -2168.6667 -2168.6667 0.048178562 -1.240244 1.3212284 0.06355122 -2168.6667 0 1990400 -2168.6667 -2168.6667 -0.29291338 -0.70949278 -0.057109374 -0.11213798 -2168.6667 0 1990500 -2168.6667 -2168.6667 -1.8107117 -1.8882222 1.4562284 -5.0001413 -2168.6667 0 1990600 -2168.6667 -2168.6667 -0.083001084 0.12362406 -0.66749068 0.29486337 -2168.6667 0 1990658 -2168.6667 -2168.6667 -0.01346712 -0.033323753 -0.018020001 0.010942395 -2168.6667 0 Loop time of 1.18109 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.65859199 -2168.66670305 -2168.66670305 Force two-norm initial, final = 5.3025 0.000241383 Force max component initial, final = 4.74698 0.000124883 Final line search alpha, max atom move = 1 0.000124883 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74504 | 0.74504 | 0.74504 | 0.0 | 63.08 Neigh | 0.29651 | 0.29651 | 0.29651 | 0.0 | 25.10 Comm | 0.051575 | 0.051575 | 0.051575 | 0.0 | 4.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.08716 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 354 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990658 -2169.1771 -2169.1771 -698.95494 497.27946 -719.34969 -1874.7946 -2169.1771 0 1990700 -2169.1933 -2169.1933 -31.462508 -108.14407 -98.7304 112.48695 -2169.1933 0 1990800 -2169.1948 -2169.1948 -1.3209077 -0.87451641 0.80221684 -3.8904234 -2169.1948 0 1990900 -2169.195 -2169.195 -1.6828153 -1.0520418 -0.86224923 -3.1341549 -2169.195 0 1991000 -2169.195 -2169.195 -0.3666255 -0.052332238 -0.62448072 -0.42306353 -2169.195 0 1991100 -2169.195 -2169.195 -0.038132458 -0.024622165 -0.051657662 -0.038117546 -2169.195 0 1991200 -2169.195 -2169.195 -0.012403875 -0.0032733069 0.00083588093 -0.0347742 -2169.195 0 1991254 -2169.195 -2169.195 -0.0022096744 -0.002224465 -0.0017144578 -0.0026901005 -2169.195 0 Loop time of 0.974506 on 1 procs for 596 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 = -2169.17708038 -2169.19503989 -2169.19503989 Force two-norm initial, final = 7.87644 1.74433e-05 Force max component initial, final = 7.02621 1.0082e-05 Final line search alpha, max atom move = 1 1.0082e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60428 | 0.60428 | 0.60428 | 0.0 | 62.01 Neigh | 0.256 | 0.256 | 0.256 | 0.0 | 26.27 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 4.36 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.06 Other | | 0.0711 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 306 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991254 -2169.8373 -2169.8373 -869.57772 672.89986 -952.09959 -2329.5334 -2169.8373 0 1991300 -2169.8639 -2169.8639 26.203759 52.547738 204.55319 -178.48965 -2169.8639 0 1991400 -2169.8658 -2169.8658 -12.058855 -53.573749 22.973908 -5.5767242 -2169.8658 0 1991500 -2169.8659 -2169.8659 1.9246489 1.5767694 1.1323799 3.0647973 -2169.8659 0 1991600 -2169.8659 -2169.8659 -0.98061136 -0.34115094 -2.6399168 0.039233682 -2169.8659 0 1991700 -2169.8659 -2169.8659 -0.39105108 -0.38900541 -0.45667365 -0.32747417 -2169.8659 0 1991800 -2169.8659 -2169.8659 0.73405413 0.3286648 1.8644505 0.009047079 -2169.8659 0 1991836 -2169.8659 -2169.8659 0.0023667991 0.0081822093 -0.0017534777 0.00067166566 -2169.8659 0 Loop time of 1.06093 on 1 procs for 582 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 = -2169.83730577 -2169.8659315 -2169.8659315 Force two-norm initial, final = 9.91639 0.000152659 Force max component initial, final = 8.72898 3.0842e-05 Final line search alpha, max atom move = 1 3.0842e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60588 | 0.60588 | 0.60588 | 0.0 | 57.11 Neigh | 0.33826 | 0.33826 | 0.33826 | 0.0 | 31.88 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 4.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.05 Other | | 0.06876 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 404 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991836 -2170.5865 -2170.5865 -987.65229 857.71333 -1180.614 -2640.0562 -2170.5865 0 1991900 -2170.6219 -2170.6219 6.6931863 10.140381 12.598803 -2.6596257 -2170.6219 0 1992000 -2170.6231 -2170.6231 -1.6045181 7.1128046 -7.0588858 -4.8674731 -2170.6231 0 1992100 -2170.6231 -2170.6231 -0.91671831 1.6582151 -2.248465 -2.159905 -2170.6231 0 1992200 -2170.6231 -2170.6231 -0.11460127 -0.1275227 -0.27734909 0.061067987 -2170.6231 0 1992300 -2170.6231 -2170.6231 -0.017518404 -0.065614236 -0.013117356 0.026176381 -2170.6231 0 1992400 -2170.6231 -2170.6231 0.072387542 0.051168426 0.0052248593 0.16076934 -2170.6231 0 1992466 -2170.6231 -2170.6231 0.031824811 0.0026630548 0.048262771 0.044548607 -2170.6231 0 Loop time of 1.01368 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.5865341 -2170.62314464 -2170.62314464 Force two-norm initial, final = 11.4699 0.00030113 Force max component initial, final = 9.89047 0.000180781 Final line search alpha, max atom move = 1 0.000180781 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63956 | 0.63956 | 0.63956 | 0.0 | 63.09 Neigh | 0.25463 | 0.25463 | 0.25463 | 0.0 | 25.12 Comm | 0.044318 | 0.044318 | 0.044318 | 0.0 | 4.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.05 Other | | 0.07452 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 302 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992466 -2171.3358 -2171.3358 -972.18889 1055.8339 -1383.7587 -2588.6419 -2171.3358 0 1992500 -2171.3687 -2171.3687 -631.40264 -902.70823 -318.706 -672.7937 -2171.3687 0 1992600 -2171.3714 -2171.3714 -32.060485 -42.845551 -69.486898 16.150995 -2171.3714 0 1992700 -2171.3717 -2171.3717 0.44627536 0.33039387 0.34230652 0.66612569 -2171.3717 0 1992800 -2171.3717 -2171.3717 0.39931582 1.7348076 1.158339 -1.6951991 -2171.3717 0 1992900 -2171.3717 -2171.3717 0.23246777 0.15675127 0.37342416 0.16722788 -2171.3717 0 1992995 -2171.3717 -2171.3717 0.026348734 0.028810635 0.042717026 0.0075185409 -2171.3717 0 Loop time of 0.884862 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.33577102 -2171.3716604 -2171.3716604 Force two-norm initial, final = 11.8428 0.00052404 Force max component initial, final = 9.69559 0.00015998 Final line search alpha, max atom move = 1 0.00015998 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.537 | 0.537 | 0.537 | 0.0 | 60.69 Neigh | 0.24417 | 0.24417 | 0.24417 | 0.0 | 27.59 Comm | 0.039349 | 0.039349 | 0.039349 | 0.0 | 4.45 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.05 Other | | 0.06377 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48487 ave 48487 max 48487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48487 Ave neighs/atom = 417.991 Neighbor list builds = 290 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992995 -2171.9389 -2171.9389 -752.17382 1282.5502 -1527.8849 -2011.1867 -2171.9389 0 1993000 -2171.9484 -2171.9484 -1932.153 -339.06295 -3554.5652 -1902.8309 -2171.9484 0 1993100 -2171.9616 -2171.9616 13.659255 8.4406802 18.592853 13.944232 -2171.9616 0 1993200 -2171.9618 -2171.9618 3.3344182 -0.52334889 7.1703353 3.3562682 -2171.9618 0 1993300 -2171.9619 -2171.9619 0.75388569 2.006236 6.7743028 -6.5188818 -2171.9619 0 1993400 -2171.9619 -2171.9619 0.81325107 1.7112512 -0.7220508 1.4505528 -2171.9619 0 1993500 -2171.9619 -2171.9619 -0.031000534 0.28635154 -0.015843358 -0.36350978 -2171.9619 0 1993600 -2171.9619 -2171.9619 -0.0070848524 0.00059988618 0.11623749 -0.13809194 -2171.9619 0 1993700 -2171.9619 -2171.9619 -0.43670621 -0.42668945 -0.51596256 -0.36746662 -2171.9619 0 1993800 -2171.9619 -2171.9619 -0.0017956627 -0.017270332 -0.0023164967 0.01419984 -2171.9619 0 1993900 -2171.9619 -2171.9619 -0.019607805 -0.03782123 -0.031832095 0.010829908 -2171.9619 0 1994000 -2171.9619 -2171.9619 0.026131491 -0.0094719663 0.051262406 0.036604033 -2171.9619 0 1994100 -2171.9619 -2171.9619 -1.4952772e-05 -0.00046606127 0.00021715575 0.0002040472 -2171.9619 0 1994200 -2171.9619 -2171.9619 -2.1155565e-05 -6.5231191e-06 -3.5358853e-05 -2.1584723e-05 -2171.9619 0 1994300 -2171.9619 -2171.9619 -6.2317775e-09 -3.5067024e-07 3.5740383e-07 -2.5428919e-08 -2171.9619 0 1994311 -2171.9619 -2171.9619 6.7050464e-09 7.2727917e-09 -1.9557977e-08 3.2400325e-08 -2171.9619 0 Loop time of 1.81703 on 1 procs for 1316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.93889589 -2171.96186446 -2171.96186446 Force two-norm initial, final = 10.7186 2.13175e-10 Force max component initial, final = 7.53108 1.21332e-10 Final line search alpha, max atom move = 1 1.21332e-10 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 73.73 Neigh | 0.24933 | 0.24933 | 0.24933 | 0.0 | 13.72 Comm | 0.072679 | 0.072679 | 0.072679 | 0.0 | 4.00 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.07 Other | | 0.1537 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 296 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994311 -2172.1981 -2172.1981 -306.80637 1492.9356 -1573.8296 -839.52506 -2172.1981 0 1994400 -2172.2032 -2172.2032 20.521267 -24.629271 36.235051 49.95802 -2172.2032 0 1994500 -2172.2033 -2172.2033 6.8168416 8.1596476 7.0975873 5.1932899 -2172.2033 0 1994600 -2172.2033 -2172.2033 0.06801539 -0.55306765 -0.8256 1.5827138 -2172.2033 0 1994700 -2172.2033 -2172.2033 -1.3998965 -6.1867778 -3.095032 5.0821203 -2172.2033 0 1994800 -2172.2033 -2172.2033 0.51515304 0.78412774 0.87029529 -0.1089639 -2172.2033 0 1994900 -2172.2033 -2172.2033 0.01745091 -0.0053253474 0.10241597 -0.044737891 -2172.2033 0 1994949 -2172.2033 -2172.2033 0.067743364 0.068458216 0.070206658 0.064565219 -2172.2033 0 Loop time of 0.993059 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.19807785 -2172.20332226 -2172.20332226 Force two-norm initial, final = 8.7327 0.000460675 Force max component initial, final = 5.89235 0.000262898 Final line search alpha, max atom move = 1 0.000262898 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64957 | 0.64957 | 0.64957 | 0.0 | 65.41 Neigh | 0.22508 | 0.22508 | 0.22508 | 0.0 | 22.67 Comm | 0.042553 | 0.042553 | 0.042553 | 0.0 | 4.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.07518 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 268 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994949 -2171.9124 -2171.9124 382.8217 1622.9301 -1487.8667 1013.4017 -2171.9124 0 1995000 -2171.9187 -2171.9187 -6.4854934 -27.030645 -0.80561358 8.3797789 -2171.9187 0 1995100 -2171.919 -2171.919 -4.1614533 14.016698 -1.0132628 -25.487795 -2171.919 0 1995200 -2171.919 -2171.919 -2.0042169 -1.8563153 5.7962863 -9.9526217 -2171.919 0 1995300 -2171.919 -2171.919 -0.29605981 -0.34105179 -0.59565734 0.048529689 -2171.919 0 1995400 -2171.919 -2171.919 -0.047556566 -0.11173089 -0.013134464 -0.017804344 -2171.919 0 1995500 -2171.919 -2171.919 -0.2080366 -0.28280011 -0.014467144 -0.32684254 -2171.919 0 1995600 -2171.919 -2171.919 -0.021213364 -0.0049181855 -0.13849388 0.079771979 -2171.919 0 1995700 -2171.919 -2171.919 0.14180631 0.17639343 0.18986132 0.059164178 -2171.919 0 1995800 -2171.919 -2171.919 0.0014174745 -0.00015707695 0.015252337 -0.010842837 -2171.919 0 1995900 -2171.919 -2171.919 0.011189003 0.0060789175 -0.041851251 0.069339343 -2171.919 0 1996000 -2171.919 -2171.919 0.0017776435 0.019218481 -0.0013535434 -0.012532007 -2171.919 0 1996100 -2171.919 -2171.919 0.0013081034 0.0024363018 -5.3811969e-05 0.0015418205 -2171.919 0 1996200 -2171.919 -2171.919 5.6521644e-05 0.00016530071 -0.00014734151 0.00015160573 -2171.919 0 1996300 -2171.919 -2171.919 -1.2485607e-06 -1.4058825e-06 -1.6703145e-06 -6.6948511e-07 -2171.919 0 1996375 -2171.919 -2171.919 1.8960424e-08 -3.6740016e-08 2.0678253e-07 -1.1316124e-07 -2171.919 0 Loop time of 1.92186 on 1 procs for 1426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.91238654 -2171.91902449 -2171.91902449 Force two-norm initial, final = 9.10752 1.01957e-09 Force max component initial, final = 6.07578 7.74398e-10 Final line search alpha, max atom move = 1 7.74398e-10 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 75.56 Neigh | 0.22626 | 0.22626 | 0.22626 | 0.0 | 11.77 Comm | 0.075437 | 0.075437 | 0.075437 | 0.0 | 3.93 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.07 Other | | 0.1664 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48516 ave 48516 max 48516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48516 Ave neighs/atom = 418.241 Neighbor list builds = 270 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996375 -2170.9837 -2170.9837 1225.3257 1619.7906 -1260.0198 3316.2063 -2170.9837 0 1996400 -2171.031 -2171.031 -114.55311 -102.50074 -58.441687 -182.71691 -2171.031 0 1996500 -2171.0373 -2171.0373 -1.938338 14.693383 25.969106 -46.477503 -2171.0373 0 1996600 -2171.0375 -2171.0375 0.85343265 -1.1845218 3.2718257 0.47299405 -2171.0375 0 1996700 -2171.0375 -2171.0375 0.33151314 0.24104341 0.58526104 0.16823498 -2171.0375 0 1996800 -2171.0375 -2171.0375 -2.4593511 0.27135683 -2.4077489 -5.2416613 -2171.0375 0 1996900 -2171.0375 -2171.0375 -0.01062755 -0.45086716 -0.30327807 0.72226258 -2171.0375 0 1997000 -2171.0375 -2171.0375 -0.018427629 -0.084274099 0.064842111 -0.035850899 -2171.0375 0 1997100 -2171.0375 -2171.0375 -0.078581092 -0.073338802 -0.10567499 -0.056729481 -2171.0375 0 1997200 -2171.0375 -2171.0375 -0.0010373484 -0.0045254521 -0.0021110071 0.003524414 -2171.0375 0 1997300 -2171.0375 -2171.0375 -0.00040244942 -1.3428311e-05 -0.00099238619 -0.00020153377 -2171.0375 0 1997400 -2171.0375 -2171.0375 -1.8903518e-06 -6.5499067e-05 5.125357e-05 8.5744422e-06 -2171.0375 0 1997500 -2171.0375 -2171.0375 1.1435461e-07 4.7420714e-07 -4.6527118e-07 3.3412786e-07 -2171.0375 0 1997525 -2171.0375 -2171.0375 3.4750941e-07 5.8311251e-07 6.7705985e-07 -2.1764414e-07 -2171.0375 0 Loop time of 1.67299 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.98371901 -2171.03753895 -2171.03753895 Force two-norm initial, final = 14.8226 3.48416e-09 Force max component initial, final = 12.4159 2.53612e-09 Final line search alpha, max atom move = 1 2.53612e-09 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 69.88 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 17.82 Comm | 0.069303 | 0.069303 | 0.069303 | 0.0 | 4.14 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.1352 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 356 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997525 -2169.5046 -2169.5046 2025.4786 1432.4947 -947.92132 5591.8625 -2169.5046 0 1997600 -2169.6408 -2169.6408 -30.65393 -2.9971881 -48.3694 -40.595202 -2169.6408 0 1997700 -2169.6443 -2169.6443 -1.8334339 -1.4808312 -1.2508622 -2.7686082 -2169.6443 0 1997800 -2169.6443 -2169.6443 1.0439107 1.0297773 0.84658967 1.2553653 -2169.6443 0 1997900 -2169.6443 -2169.6443 1.0659232 1.0800505 0.86337921 1.2543398 -2169.6443 0 1998000 -2169.6443 -2169.6443 0.86122745 0.74526415 -0.65213166 2.4905498 -2169.6443 0 1998100 -2169.6443 -2169.6443 0.070117396 0.31269339 -0.050756211 -0.051584989 -2169.6443 0 1998200 -2169.6443 -2169.6443 0.029053856 0.063199755 -0.046179881 0.070141692 -2169.6443 0 1998300 -2169.6443 -2169.6443 0.0050836643 0.024462399 -0.0025215082 -0.0066898973 -2169.6443 0 1998400 -2169.6443 -2169.6443 -0.00041214747 0.0011282015 -9.0244635e-05 -0.0022743992 -2169.6443 0 1998500 -2169.6443 -2169.6443 -0.00083566888 -0.012843042 0.0030724877 0.007263548 -2169.6443 0 1998600 -2169.6443 -2169.6443 -5.7267884e-05 0.00025610149 0.000412888 -0.00084079314 -2169.6443 0 1998700 -2169.6443 -2169.6443 -1.8072768e-05 -0.00010569267 -7.3436309e-05 0.00012491067 -2169.6443 0 1998763 -2169.6443 -2169.6443 6.0014729e-07 -6.8313013e-06 -1.5556984e-06 1.0187442e-05 -2169.6443 0 Loop time of 1.80292 on 1 procs for 1238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.50459826 -2169.6443173 -2169.6443173 Force two-norm initial, final = 22.3133 4.65547e-08 Force max component initial, final = 20.9413 3.81471e-08 Final line search alpha, max atom move = 1 3.81471e-08 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2543 | 1.2543 | 1.2543 | 0.0 | 69.57 Neigh | 0.33014 | 0.33014 | 0.33014 | 0.0 | 18.31 Comm | 0.073935 | 0.073935 | 0.073935 | 0.0 | 4.10 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Other | | 0.1431 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48460 ave 48460 max 48460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48460 Ave neighs/atom = 417.759 Neighbor list builds = 396 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998763 -2167.713 -2167.713 2555.6656 1085.5684 -644.03297 7225.4614 -2167.713 0 1998800 -2167.9169 -2167.9169 -102.9064 411.81735 -135.54184 -584.99472 -2167.9169 0 1998900 -2167.9328 -2167.9328 -15.235787 -42.306882 -1.0329506 -2.3675296 -2167.9328 0 1999000 -2167.9336 -2167.9336 -13.0218 -5.3098161 -6.5445918 -27.210992 -2167.9336 0 1999100 -2167.9336 -2167.9336 1.2811885 3.7789541 -1.7325457 1.7971569 -2167.9336 0 1999200 -2167.9336 -2167.9336 0.55381606 0.75131466 0.29036336 0.61977015 -2167.9336 0 1999300 -2167.9336 -2167.9336 1.3546461 -0.96238344 2.0502348 2.9760869 -2167.9336 0 1999400 -2167.9336 -2167.9336 -0.027277011 -0.036052312 -0.1780344 0.13225567 -2167.9336 0 1999500 -2167.9336 -2167.9336 -0.096979201 -0.20407646 -0.061407525 -0.025453618 -2167.9336 0 1999600 -2167.9336 -2167.9336 -0.020307406 -0.031625465 0.00014497679 -0.029441729 -2167.9336 0 1999700 -2167.9336 -2167.9336 -0.05112678 -0.062716232 -0.030751648 -0.059912459 -2167.9336 0 1999800 -2167.9336 -2167.9336 -0.015562689 -0.017663984 -0.012298283 -0.016725801 -2167.9336 0 1999900 -2167.9336 -2167.9336 -0.14429406 -0.29872814 -0.060318993 -0.073835051 -2167.9336 0 2000000 -2167.9336 -2167.9336 -0.0016903231 -0.0021058264 -0.0015623986 -0.0014027444 -2167.9336 0 2000100 -2167.9336 -2167.9336 6.1753508e-05 0.00076301788 -8.8492078e-05 -0.00048926528 -2167.9336 0 2000200 -2167.9336 -2167.9336 -3.4831045e-05 3.1683349e-06 -6.4512894e-05 -4.3148576e-05 -2167.9336 0 2000271 -2167.9336 -2167.9336 3.0710044e-08 5.3529799e-08 4.8672973e-08 -1.007264e-08 -2167.9336 0 Loop time of 2.16363 on 1 procs for 1508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.71302381 -2167.93364814 -2167.93364814 Force two-norm initial, final = 28.0087 9.51927e-10 Force max component initial, final = 27.0704 2.00675e-10 Final line search alpha, max atom move = 1 2.00675e-10 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5362 | 1.5362 | 1.5362 | 0.0 | 71.00 Neigh | 0.36341 | 0.36341 | 0.36341 | 0.0 | 16.80 Comm | 0.087202 | 0.087202 | 0.087202 | 0.0 | 4.03 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.07 Other | | 0.1751 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 436 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000271 -2165.848 -2165.848 2779.6593 711.90185 -394.84957 8021.9256 -2165.848 0 2000300 -2166.0827 -2166.0827 -236.75073 -225.95222 -486.57122 2.2712481 -2166.0827 0 2000400 -2166.1086 -2166.1086 4.7416311 4.5049648 4.5784974 5.1414312 -2166.1086 0 2000500 -2166.1093 -2166.1093 -8.146346 -8.4294198 3.3185568 -19.328175 -2166.1093 0 2000600 -2166.1093 -2166.1093 1.0045633 0.82179951 0.83248779 1.3594025 -2166.1093 0 2000700 -2166.1093 -2166.1093 -3.0145697 -12.304109 5.6308351 -2.370435 -2166.1093 0 2000800 -2166.1093 -2166.1093 0.27886007 0.20218646 -0.79651279 1.4309065 -2166.1093 0 2000900 -2166.1093 -2166.1093 -0.40790725 -0.61611103 -0.13518901 -0.47242172 -2166.1093 0 2001000 -2166.1093 -2166.1093 -0.069053535 0.03570633 -0.11002085 -0.13284608 -2166.1093 0 2001039 -2166.1093 -2166.1093 0.023411771 0.051883882 0.00074304399 0.017608388 -2166.1093 0 Loop time of 1.28119 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.84802867 -2166.10930491 -2166.10930491 Force two-norm initial, final = 30.8028 0.000211794 Force max component initial, final = 30.0708 0.000194631 Final line search alpha, max atom move = 1 0.000194631 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77839 | 0.77839 | 0.77839 | 0.0 | 60.76 Neigh | 0.35392 | 0.35392 | 0.35392 | 0.0 | 27.62 Comm | 0.056938 | 0.056938 | 0.056938 | 0.0 | 4.44 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.09111 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48382 ave 48382 max 48382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48382 Ave neighs/atom = 417.086 Neighbor list builds = 423 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001039 -2164.0637 -2164.0637 2735.9488 318.32894 -220.52423 8110.0417 -2164.0637 0 2001100 -2164.3138 -2164.3138 97.526245 359.88889 369.55968 -436.86984 -2164.3138 0 2001200 -2164.325 -2164.325 -10.924047 47.888682 -44.636634 -36.024189 -2164.325 0 2001300 -2164.3253 -2164.3253 -13.162979 -14.041247 -6.9813456 -18.466343 -2164.3253 0 2001400 -2164.3253 -2164.3253 -9.2866269 -30.771982 0.74095654 2.1711444 -2164.3253 0 2001500 -2164.3253 -2164.3253 -0.043869505 -0.044863586 0.43517024 -0.52191517 -2164.3253 0 2001600 -2164.3253 -2164.3253 0.049480246 -0.26291499 1.2771252 -0.86576946 -2164.3253 0 2001700 -2164.3253 -2164.3253 -0.10220842 -0.24316818 -0.0013813928 -0.062075699 -2164.3253 0 2001800 -2164.3253 -2164.3253 -0.0048958601 -0.0049012841 -0.0090062367 -0.0007800596 -2164.3253 0 2001900 -2164.3253 -2164.3253 0.00072442738 0.00037213494 0.0012706505 0.00053049668 -2164.3253 0 2002000 -2164.3253 -2164.3253 0.00017004277 0.0010423805 3.3995001e-05 -0.00056624719 -2164.3253 0 2002017 -2164.3253 -2164.3253 -0.00012534305 0.00014906033 -0.00015993911 -0.00036515037 -2164.3253 0 Loop time of 1.55417 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2164.06366433 -2164.32531313 -2164.32531313 Force two-norm initial, final = 31.0234 1.5986e-06 Force max component initial, final = 30.4197 1.36953e-06 Final line search alpha, max atom move = 1 1.36953e-06 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99075 | 0.99075 | 0.99075 | 0.0 | 63.75 Neigh | 0.37962 | 0.37962 | 0.37962 | 0.0 | 24.43 Comm | 0.067368 | 0.067368 | 0.067368 | 0.0 | 4.33 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.05 Other | | 0.1154 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48308 ave 48308 max 48308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48308 Ave neighs/atom = 416.448 Neighbor list builds = 452 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002017 -2162.4402 -2162.4402 2540.5714 28.57039 -111.63092 7704.7746 -2162.4402 0 2002100 -2162.6679 -2162.6679 -190.24641 -403.39112 -27.95406 -139.39406 -2162.6679 0 2002200 -2162.6724 -2162.6724 -47.771016 10.136345 -41.813805 -111.63559 -2162.6724 0 2002300 -2162.6728 -2162.6728 -16.631051 -40.569962 2.2878643 -11.611056 -2162.6728 0 2002400 -2162.6728 -2162.6728 -4.3028006 -30.173394 15.132763 2.1322291 -2162.6728 0 2002500 -2162.6729 -2162.6729 -2.4340222 7.4558707 -12.216525 -2.541412 -2162.6729 0 2002600 -2162.6729 -2162.6729 -2.846757 -1.4652805 -4.259536 -2.8154544 -2162.6729 0 2002700 -2162.6729 -2162.6729 0.88413026 1.6217441 2.0884599 -1.0578132 -2162.6729 0 2002768 -2162.6729 -2162.6729 0.014407748 0.027418432 0.027574437 -0.011769624 -2162.6729 0 Loop time of 1.35905 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.44024949 -2162.67287001 -2162.67287001 Force two-norm initial, final = 29.4464 0.00018651 Force max component initial, final = 28.918 0.000103551 Final line search alpha, max atom move = 1 0.000103551 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7604 | 0.7604 | 0.7604 | 0.0 | 55.95 Neigh | 0.44542 | 0.44542 | 0.44542 | 0.0 | 32.77 Comm | 0.062629 | 0.062629 | 0.062629 | 0.0 | 4.61 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.08976 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48316 ave 48316 max 48316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48316 Ave neighs/atom = 416.517 Neighbor list builds = 532 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002768 -2161.0039 -2161.0039 2301.5545 -112.0725 -45.20967 7061.9455 -2161.0039 0 2002800 -2161.1777 -2161.1777 -214.06199 -832.03714 34.4737 155.37748 -2161.1777 0 2002900 -2161.1968 -2161.1968 -87.443938 -106.83894 -185.64822 30.155342 -2161.1968 0 2003000 -2161.1975 -2161.1975 1.5324528 -0.23547341 0.39784167 4.4349901 -2161.1975 0 2003100 -2161.1975 -2161.1975 3.0319662 -0.23258678 4.5364262 4.7920594 -2161.1975 0 2003200 -2161.1975 -2161.1975 0.55227611 -0.19168329 1.3730089 0.47550269 -2161.1975 0 2003300 -2161.1975 -2161.1975 0.00090050308 -0.020371226 0.019675546 0.0033971895 -2161.1975 0 2003400 -2161.1975 -2161.1975 0.002289264 0.00069811957 -0.0060136427 0.012183315 -2161.1975 0 2003500 -2161.1975 -2161.1975 -0.0064890566 -0.005854547 -0.0081128692 -0.0054997537 -2161.1975 0 2003600 -2161.1975 -2161.1975 0.0011749442 0.0029757431 5.0258555e-05 0.00049883106 -2161.1975 0 2003653 -2161.1975 -2161.1975 3.1499852e-05 0.0011793287 -0.00018825485 -0.00089657425 -2161.1975 0 Loop time of 1.39132 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.00393412 -2161.19753389 -2161.19753389 Force two-norm initial, final = 26.9888 1.02334e-05 Force max component initial, final = 26.5216 4.43201e-06 Final line search alpha, max atom move = 1 4.43201e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89416 | 0.89416 | 0.89416 | 0.0 | 64.27 Neigh | 0.33145 | 0.33145 | 0.33145 | 0.0 | 23.82 Comm | 0.060465 | 0.060465 | 0.060465 | 0.0 | 4.35 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1042 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 398 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003653 -2159.765 -2159.765 2026.8822 -196.33843 -8.0379946 6285.0232 -2159.765 0 2003700 -2159.9098 -2159.9098 50.838076 9.5452408 148.4197 -5.4507158 -2159.9098 0 2003800 -2159.9168 -2159.9168 7.1280319 11.613306 5.3590185 4.4117709 -2159.9168 0 2003900 -2159.9171 -2159.9171 18.789459 40.567384 17.473307 -1.6723145 -2159.9171 0 2004000 -2159.9171 -2159.9171 0.53467133 -20.244796 -3.4999863 25.348797 -2159.9171 0 2004100 -2159.9171 -2159.9171 -0.61810604 -1.744828 -3.0977807 2.9882906 -2159.9171 0 2004200 -2159.9171 -2159.9171 -3.2957391 -7.5350591 -0.95242293 -1.3997355 -2159.9171 0 2004300 -2159.9171 -2159.9171 0.0235764 0.025986415 0.010006294 0.034736492 -2159.9171 0 2004400 -2159.9171 -2159.9171 0.0021368733 0.029412999 -0.03391896 0.010916581 -2159.9171 0 2004460 -2159.9171 -2159.9171 -0.0009091693 -0.00074049502 -0.00014634345 -0.0018406694 -2159.9171 0 Loop time of 1.33077 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.76497013 -2159.91710039 -2159.91710039 Force two-norm initial, final = 24.0247 1.18969e-05 Force max component initial, final = 23.6176 6.91671e-06 Final line search alpha, max atom move = 1 6.91671e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8156 | 0.8156 | 0.8156 | 0.0 | 61.29 Neigh | 0.3593 | 0.3593 | 0.3593 | 0.0 | 27.00 Comm | 0.059294 | 0.059294 | 0.059294 | 0.0 | 4.46 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.06 Other | | 0.09568 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 433 Dangerous builds = 297 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004460 -2158.7177 -2158.7177 1695.2796 -278.56094 2.099304 5362.3004 -2158.7177 0 2004500 -2158.8235 -2158.8235 96.065229 -44.601925 267.26056 65.537056 -2158.8235 0 2004600 -2158.8296 -2158.8296 -34.101765 -36.945407 -44.101172 -21.258717 -2158.8296 0 2004700 -2158.8302 -2158.8302 2.1250311 5.3431402 3.5921782 -2.5602251 -2158.8302 0 2004800 -2158.8303 -2158.8303 -7.5045175 -5.1934363 -9.3248426 -7.9952737 -2158.8303 0 2004900 -2158.8303 -2158.8303 2.7791172 0.20789928 4.627526 3.5019263 -2158.8303 0 2005000 -2158.8303 -2158.8303 0.39001087 0.51257683 0.40086295 0.25659284 -2158.8303 0 2005068 -2158.8303 -2158.8303 -0.0067945231 0.2811973 -0.45618917 0.15460831 -2158.8303 0 Loop time of 1.05443 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.7176617 -2158.8302663 -2158.8302663 Force two-norm initial, final = 20.5207 0.00216521 Force max component initial, final = 20.1609 0.00171586 Final line search alpha, max atom move = 1 0.00171586 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61356 | 0.61356 | 0.61356 | 0.0 | 58.19 Neigh | 0.32003 | 0.32003 | 0.32003 | 0.0 | 30.35 Comm | 0.047901 | 0.047901 | 0.047901 | 0.0 | 4.54 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.05 Other | | 0.07226 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 386 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005068 -2157.8498 -2157.8498 1392.0822 -306.98917 7.8647319 4475.3711 -2157.8498 0 2005100 -2157.9219 -2157.9219 -191.01527 321.0604 -405.33861 -488.76759 -2157.9219 0 2005200 -2157.929 -2157.929 -20.030035 -41.56156 12.507172 -31.035718 -2157.929 0 2005300 -2157.9292 -2157.9292 -2.4139281 -1.0551547 -3.4084064 -2.7782232 -2157.9292 0 2005400 -2157.9292 -2157.9292 5.1090679 10.365329 13.880879 -8.919004 -2157.9292 0 2005500 -2157.9292 -2157.9292 -2.159102 -0.72622574 -1.7926501 -3.9584301 -2157.9292 0 2005600 -2157.9292 -2157.9292 -1.5272458 -2.4108553 -0.51570103 -1.6551812 -2157.9292 0 2005700 -2157.9292 -2157.9292 -0.0083488127 0.0045251123 -0.058389967 0.028818416 -2157.9292 0 2005800 -2157.9292 -2157.9292 0.022428673 0.014312754 0.031246752 0.021726512 -2157.9292 0 2005900 -2157.9292 -2157.9292 0.010047292 0.007397394 0.011258725 0.011485756 -2157.9292 0 2005943 -2157.9292 -2157.9292 -0.005311107 -0.0044420841 -0.0026312617 -0.0088599752 -2157.9292 0 Loop time of 1.39541 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.84980292 -2157.92922158 -2157.92922158 Force two-norm initial, final = 17.1454 5.01788e-05 Force max component initial, final = 16.8341 3.33268e-05 Final line search alpha, max atom move = 1 3.33268e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 63.25 Neigh | 0.34891 | 0.34891 | 0.34891 | 0.0 | 25.00 Comm | 0.060398 | 0.060398 | 0.060398 | 0.0 | 4.33 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1025 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 422 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005943 -2157.1525 -2157.1525 1107.3201 -302.13311 17.185302 3606.9083 -2157.1525 0 2006000 -2157.2023 -2157.2023 38.503065 7.0297605 66.934786 41.544649 -2157.2023 0 2006100 -2157.2046 -2157.2046 21.309879 35.487955 30.185775 -1.7440924 -2157.2046 0 2006200 -2157.2047 -2157.2047 12.277672 14.356022 13.404617 9.0723756 -2157.2047 0 2006300 -2157.2047 -2157.2047 4.6757048 3.4420428 3.2879594 7.2971123 -2157.2047 0 2006400 -2157.2047 -2157.2047 2.1797719 3.5092997 -0.18256034 3.2125762 -2157.2047 0 2006500 -2157.2047 -2157.2047 0.42229334 0.26471594 0.55944176 0.44272232 -2157.2047 0 2006600 -2157.2047 -2157.2047 -0.52011355 -0.73862819 -0.41311223 -0.40860022 -2157.2047 0 2006700 -2157.2047 -2157.2047 0.006100489 0.0265319 0.012631616 -0.020862049 -2157.2047 0 2006800 -2157.2047 -2157.2047 0.013631951 0.040125184 0.054112459 -0.053341791 -2157.2047 0 2006900 -2157.2047 -2157.2047 0.0084698527 -0.00050715564 0.0020289303 0.023887783 -2157.2047 0 2006931 -2157.2047 -2157.2047 0.0018944337 -0.00068291895 -0.0023735497 0.0087397697 -2157.2047 0 Loop time of 1.50624 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.15246555 -2157.20472983 -2157.20472983 Force two-norm initial, final = 13.8358 6.62159e-05 Force max component initial, final = 13.5728 3.28877e-05 Final line search alpha, max atom move = 1 3.28877e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 66.42 Neigh | 0.32593 | 0.32593 | 0.32593 | 0.0 | 21.64 Comm | 0.063852 | 0.063852 | 0.063852 | 0.0 | 4.24 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1149 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48180 ave 48180 max 48180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48180 Ave neighs/atom = 415.345 Neighbor list builds = 392 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006931 -2156.6159 -2156.6159 870.77998 -215.67412 38.67257 2789.3415 -2156.6159 0 2007000 -2156.6466 -2156.6466 21.252964 8.6537224 33.018528 22.086643 -2156.6466 0 2007100 -2156.6475 -2156.6475 4.3756573 10.530115 7.040406 -4.4435491 -2156.6475 0 2007200 -2156.6475 -2156.6475 -1.3030492 -1.1510412 -1.3208386 -1.4372678 -2156.6475 0 2007300 -2156.6475 -2156.6475 -1.1745025 1.0348503 -2.8538715 -1.7044865 -2156.6475 0 2007400 -2156.6475 -2156.6475 -0.089941918 -0.024775625 -0.11124311 -0.13380702 -2156.6475 0 2007500 -2156.6475 -2156.6475 -0.5184058 -0.65792162 -0.18798611 -0.70930969 -2156.6475 0 2007600 -2156.6475 -2156.6475 -0.1524368 -0.21065965 -0.15140716 -0.095243593 -2156.6475 0 2007700 -2156.6475 -2156.6475 0.088190988 0.077932588 0.077828757 0.10881162 -2156.6475 0 2007800 -2156.6475 -2156.6475 -0.036906161 -0.02920911 -0.045050191 -0.036459183 -2156.6475 0 2007821 -2156.6475 -2156.6475 -0.0051944808 0.032318712 0.16480555 -0.2127077 -2156.6475 0 Loop time of 1.35323 on 1 procs for 890 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 = -2156.61591928 -2156.64750573 -2156.64750573 Force two-norm initial, final = 10.6952 0.00104367 Force max component initial, final = 10.4997 0.000800683 Final line search alpha, max atom move = 1 0.000800683 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90452 | 0.90452 | 0.90452 | 0.0 | 66.84 Neigh | 0.28435 | 0.28435 | 0.28435 | 0.0 | 21.01 Comm | 0.057756 | 0.057756 | 0.057756 | 0.0 | 4.27 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1056 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48164 ave 48164 max 48164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48164 Ave neighs/atom = 415.207 Neighbor list builds = 338 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007821 -2156.2325 -2156.2325 597.25197 -177.60707 4.4264044 1964.9366 -2156.2325 0 2007900 -2156.2482 -2156.2482 -11.269201 -31.039147 -11.341998 8.5735438 -2156.2482 0 2008000 -2156.2486 -2156.2486 4.3431066 12.319645 -12.422765 13.13244 -2156.2486 0 2008100 -2156.2487 -2156.2487 -1.995237 -2.3169664 -2.4027673 -1.2659773 -2156.2487 0 2008200 -2156.2487 -2156.2487 0.58507945 -1.4400681 1.3218462 1.8734603 -2156.2487 0 2008300 -2156.2487 -2156.2487 -0.019564722 0.28592729 -0.38676515 0.042143704 -2156.2487 0 2008383 -2156.2487 -2156.2487 0.040810209 -0.0019422762 0.0059139115 0.11845899 -2156.2487 0 Loop time of 0.915207 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.23251129 -2156.24865599 -2156.24865599 Force two-norm initial, final = 7.54413 0.000481519 Force max component initial, final = 7.39836 0.000446023 Final line search alpha, max atom move = 1 0.000446023 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56831 | 0.56831 | 0.56831 | 0.0 | 62.10 Neigh | 0.23931 | 0.23931 | 0.23931 | 0.0 | 26.15 Comm | 0.040414 | 0.040414 | 0.040414 | 0.0 | 4.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.06658 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 288 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008383 -2155.9976 -2155.9976 349.46955 -125.79322 -13.957435 1188.1593 -2155.9976 0 2008400 -2156.0027 -2156.0027 -127.01114 -277.39428 -13.984607 -89.654532 -2156.0027 0 2008500 -2156.0036 -2156.0036 -5.2992755 -1.203453 -7.0161571 -7.6782163 -2156.0036 0 2008600 -2156.0037 -2156.0037 0.42454277 -0.026727924 1.8319781 -0.53162183 -2156.0037 0 2008700 -2156.0037 -2156.0037 -0.18649477 -0.39000719 -0.39716514 0.22768802 -2156.0037 0 2008800 -2156.0037 -2156.0037 0.29452374 -0.053478319 -0.34054901 1.2775986 -2156.0037 0 2008900 -2156.0037 -2156.0037 0.13348577 0.37089721 -0.45260984 0.48216993 -2156.0037 0 2008971 -2156.0037 -2156.0037 0.00016962829 -0.027585098 0.017155638 0.010938345 -2156.0037 0 Loop time of 0.850778 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.99758196 -2156.00365627 -2156.00365627 Force two-norm initial, final = 4.57038 0.000133628 Force max component initial, final = 4.47447 0.000103895 Final line search alpha, max atom move = 1 0.000103895 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59785 | 0.59785 | 0.59785 | 0.0 | 70.27 Neigh | 0.14814 | 0.14814 | 0.14814 | 0.0 | 17.41 Comm | 0.03524 | 0.03524 | 0.03524 | 0.0 | 4.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.06887 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008971 -2155.907 -2155.907 153.90646 -10.308477 -7.2703068 479.29817 -2155.907 0 2009000 -2155.9078 -2155.9078 4.2732102 1.0585882 10.511132 1.2499102 -2155.9078 0 2009100 -2155.9079 -2155.9079 -6.6767433 -4.1422131 -11.665451 -4.222566 -2155.9079 0 2009200 -2155.9079 -2155.9079 0.16140646 0.2796724 0.26799643 -0.063449462 -2155.9079 0 2009215 -2155.9079 -2155.9079 -0.070714358 -0.10723201 0.058144713 -0.16305577 -2155.9079 0 Loop time of 0.457938 on 1 procs for 244 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.90695603 -2155.90792317 -2155.90792317 Force two-norm initial, final = 1.83269 0.00110117 Force max component initial, final = 1.80518 0.00061412 Final line search alpha, max atom move = 1 0.00061412 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2467 | 0.2467 | 0.2467 | 0.0 | 53.87 Neigh | 0.15998 | 0.15998 | 0.15998 | 0.0 | 34.94 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 4.76 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.05 Other | | 0.02919 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 194 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009215 -2155.959 -2155.959 -76.103519 20.699708 -1.0299551 -247.98031 -2155.959 0 2009300 -2155.9593 -2155.9593 -1.6249104 -12.11745 0.48401131 6.758708 -2155.9593 0 2009400 -2155.9593 -2155.9593 -2.0241109 -0.75988014 -2.465562 -2.8468905 -2155.9593 0 2009500 -2155.9593 -2155.9593 0.076469513 0.96094808 0.47519677 -1.2067363 -2155.9593 0 2009600 -2155.9593 -2155.9593 -0.26264896 -1.5403451 -0.26316121 1.0155594 -2155.9593 0 2009700 -2155.9593 -2155.9593 -0.0050348365 -0.025213502 -0.0073278068 0.017436799 -2155.9593 0 2009800 -2155.9593 -2155.9593 0.016770811 0.01704137 0.02689101 0.0063800531 -2155.9593 0 2009900 -2155.9593 -2155.9593 -0.0036116552 0.0022500715 -0.0072193158 -0.0058657212 -2155.9593 0 2010000 -2155.9593 -2155.9593 0.00014283229 0.0059454103 -0.0021688615 -0.0033480519 -2155.9593 0 2010007 -2155.9593 -2155.9593 -0.0012092278 0.005613795 -0.010512812 0.0012713334 -2155.9593 0 Loop time of 1.10949 on 1 procs for 792 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 = -2155.95903079 -2155.95929685 -2155.95929685 Force two-norm initial, final = 0.951362 4.60845e-05 Force max component initial, final = 0.934015 3.95955e-05 Final line search alpha, max atom move = 1 3.95955e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8019 | 0.8019 | 0.8019 | 0.0 | 72.28 Neigh | 0.16876 | 0.16876 | 0.16876 | 0.0 | 15.21 Comm | 0.045287 | 0.045287 | 0.045287 | 0.0 | 4.08 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.09269 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010007 -2156.1537 -2156.1537 -286.51849 77.230375 -6.146446 -930.63939 -2156.1537 0 2010100 -2156.1575 -2156.1575 15.695548 10.979264 10.857069 25.250311 -2156.1575 0 2010200 -2156.1576 -2156.1576 -5.514709 2.9108999 -18.676165 -0.77886154 -2156.1576 0 2010300 -2156.1576 -2156.1576 -1.6035018 -3.4133282 0.69582461 -2.093002 -2156.1576 0 2010400 -2156.1576 -2156.1576 -0.083653571 -0.17643569 -0.072629455 -0.0018955683 -2156.1576 0 2010500 -2156.1576 -2156.1576 -0.062529388 0.083758894 -0.24061114 -0.030735915 -2156.1576 0 2010600 -2156.1576 -2156.1576 -0.16168406 -0.16895981 -0.21889254 -0.097199817 -2156.1576 0 2010625 -2156.1576 -2156.1576 0.093452681 0.14033005 0.011970897 0.12805709 -2156.1576 0 Loop time of 0.934135 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.15365984 -2156.15759951 -2156.15759951 Force two-norm initial, final = 3.57242 0.0008824 Force max component initial, final = 3.50516 0.000528486 Final line search alpha, max atom move = 1 0.000528486 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62502 | 0.62502 | 0.62502 | 0.0 | 66.91 Neigh | 0.19568 | 0.19568 | 0.19568 | 0.0 | 20.95 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 4.27 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.07288 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48156 ave 48156 max 48156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48156 Ave neighs/atom = 415.138 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010625 -2156.4959 -2156.4959 -509.18243 133.37368 -17.026955 -1643.894 -2156.4959 0 2010700 -2156.5077 -2156.5077 12.175944 4.6859942 19.687368 12.154469 -2156.5077 0 2010800 -2156.508 -2156.508 -1.0093316 -1.0398313 -0.70548067 -1.2826828 -2156.508 0 2010900 -2156.508 -2156.508 0.031686411 0.80289716 -0.24944621 -0.45839172 -2156.508 0 2011000 -2156.508 -2156.508 0.6237378 1.0306396 -0.22006872 1.0606425 -2156.508 0 2011100 -2156.508 -2156.508 -0.075913604 0.15856263 -0.28268385 -0.1036196 -2156.508 0 2011163 -2156.508 -2156.508 0.0095372294 -0.0094230739 0.016108243 0.021926519 -2156.508 0 Loop time of 0.846383 on 1 procs for 538 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 = -2156.49588486 -2156.50804262 -2156.50804262 Force two-norm initial, final = 6.30523 0.000147342 Force max component initial, final = 6.19097 8.25757e-05 Final line search alpha, max atom move = 1 8.25757e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54441 | 0.54441 | 0.54441 | 0.0 | 64.32 Neigh | 0.20212 | 0.20212 | 0.20212 | 0.0 | 23.88 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 4.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.06285 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 246 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011163 -2156.9904 -2156.9904 -707.75599 195.91907 -22.136216 -2297.0508 -2156.9904 0 2011200 -2157.0124 -2157.0124 -276.38723 117.21129 -426.56982 -519.80317 -2157.0124 0 2011300 -2157.0149 -2157.0149 5.8507385 16.248339 -3.3699206 4.673797 -2157.0149 0 2011400 -2157.015 -2157.015 -5.2616027 -11.154714 0.13177584 -4.7618702 -2157.015 0 2011500 -2157.015 -2157.015 -6.1096941 -3.4045576 -11.415964 -3.5085607 -2157.015 0 2011600 -2157.015 -2157.015 0.0089455027 -1.1996626 0.79928698 0.42721214 -2157.015 0 2011700 -2157.015 -2157.015 0.029728911 -0.004036443 -0.058202879 0.15142605 -2157.015 0 2011748 -2157.015 -2157.015 -0.031918595 -0.1782073 -0.10665167 0.18910319 -2157.015 0 Loop time of 0.990706 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.99041072 -2157.01499705 -2157.01499705 Force two-norm initial, final = 8.81568 0.00115311 Force max component initial, final = 8.64935 0.000712046 Final line search alpha, max atom move = 1 0.000712046 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59023 | 0.59023 | 0.59023 | 0.0 | 59.58 Neigh | 0.2867 | 0.2867 | 0.2867 | 0.0 | 28.94 Comm | 0.044367 | 0.044367 | 0.044367 | 0.0 | 4.48 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.06872 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 350 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011748 -2157.6446 -2157.6446 -921.31912 227.93043 -11.184575 -2980.7032 -2157.6446 0 2011800 -2157.6836 -2157.6836 12.363329 45.043671 -107.4713 99.517615 -2157.6836 0 2011900 -2157.6863 -2157.6863 -8.7367774 -9.2296015 -11.247865 -5.7328662 -2157.6863 0 2012000 -2157.6864 -2157.6864 1.0198952 2.4547058 -0.87106571 1.4760455 -2157.6864 0 2012100 -2157.6864 -2157.6864 -0.70047855 2.1927962 -2.1849499 -2.1092819 -2157.6864 0 2012200 -2157.6864 -2157.6864 0.34956777 0.12808604 0.706465 0.21415226 -2157.6864 0 2012300 -2157.6864 -2157.6864 -0.072587752 -0.10609689 0.095887197 -0.20755356 -2157.6864 0 2012400 -2157.6864 -2157.6864 0.031758467 -0.016596734 5.6501965e-05 0.11181563 -2157.6864 0 2012420 -2157.6864 -2157.6864 0.030724443 -0.016017546 0.058590086 0.049600789 -2157.6864 0 Loop time of 1.13602 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.64459597 -2157.68643084 -2157.68643084 Force two-norm initial, final = 11.4282 0.000319747 Force max component initial, final = 11.2209 0.000220503 Final line search alpha, max atom move = 1 0.000220503 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7132 | 0.7132 | 0.7132 | 0.0 | 62.78 Neigh | 0.29451 | 0.29451 | 0.29451 | 0.0 | 25.92 Comm | 0.048463 | 0.048463 | 0.048463 | 0.0 | 4.27 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.05 Other | | 0.07916 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48116 ave 48116 max 48116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48116 Ave neighs/atom = 414.793 Neighbor list builds = 358 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012420 -2158.4673 -2158.4673 -1145.7096 231.05767 -19.845928 -3648.3406 -2158.4673 0 2012500 -2158.5288 -2158.5288 -14.998424 40.44196 -53.372949 -32.064282 -2158.5288 0 2012600 -2158.5312 -2158.5312 -30.606673 -18.383373 -34.075255 -39.36139 -2158.5312 0 2012700 -2158.5312 -2158.5312 0.58693798 -0.33237877 -0.55661107 2.6498038 -2158.5312 0 2012800 -2158.5312 -2158.5312 -8.6819886 11.391409 -28.349192 -9.0881829 -2158.5312 0 2012900 -2158.5312 -2158.5312 0.11835646 0.00018369796 0.21211922 0.14276646 -2158.5312 0 2012964 -2158.5312 -2158.5312 0.0080232782 0.0070006736 0.0086921761 0.008376985 -2158.5312 0 Loop time of 0.972971 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.46725869 -2158.5312042 -2158.5312042 Force two-norm initial, final = 13.9738 8.1277e-05 Force max component initial, final = 13.7301 3.27009e-05 Final line search alpha, max atom move = 1 3.27009e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54818 | 0.54818 | 0.54818 | 0.0 | 56.34 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 32.30 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 4.64 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.06 Other | | 0.06468 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48092 ave 48092 max 48092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48092 Ave neighs/atom = 414.586 Neighbor list builds = 380 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012964 -2159.4682 -2159.4682 -1348.3641 241.99226 1.4600373 -4288.5447 -2159.4682 0 2013000 -2159.5508 -2159.5508 -364.00374 -121.37207 -618.57979 -352.05937 -2159.5508 0 2013100 -2159.5582 -2159.5582 -43.003522 10.795781 -66.003565 -73.802782 -2159.5582 0 2013200 -2159.5588 -2159.5588 0.44476133 1.3133531 -1.802313 1.8232439 -2159.5588 0 2013300 -2159.5588 -2159.5588 -1.2152583 11.35823 -11.814384 -3.1896213 -2159.5588 0 2013400 -2159.5588 -2159.5588 0.4197965 0.56880347 0.3031793 0.38740672 -2159.5588 0 2013500 -2159.5588 -2159.5588 0.29012763 1.2197746 -1.1966726 0.84728095 -2159.5588 0 2013593 -2159.5588 -2159.5588 0.015219933 0.028095637 0.027248299 -0.0096841386 -2159.5588 0 Loop time of 1.09728 on 1 procs for 629 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 = -2159.46819498 -2159.5588147 -2159.5588147 Force two-norm initial, final = 16.4182 0.000171823 Force max component initial, final = 16.1333 0.000105642 Final line search alpha, max atom move = 1 0.000105642 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63472 | 0.63472 | 0.63472 | 0.0 | 57.85 Neigh | 0.336 | 0.336 | 0.336 | 0.0 | 30.62 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 4.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.07557 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48068 ave 48068 max 48068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48068 Ave neighs/atom = 414.379 Neighbor list builds = 406 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013593 -2160.6562 -2160.6562 -1568.6116 201.88757 3.6529901 -4911.3755 -2160.6562 0 2013600 -2160.7362 -2160.7362 -186.71598 -217.31927 -229.5001 -113.32859 -2160.7362 0 2013700 -2160.7765 -2160.7765 -152.22407 -288.14548 35.419268 -203.946 -2160.7765 0 2013800 -2160.7777 -2160.7777 -13.478888 -67.100855 7.5904936 19.073698 -2160.7777 0 2013900 -2160.7778 -2160.7778 -1.5509914 -2.8801932 0.32080426 -2.0935852 -2160.7778 0 2014000 -2160.7778 -2160.7778 0.21957429 -0.50883943 -0.16408098 1.3316433 -2160.7778 0 2014100 -2160.7778 -2160.7778 0.3256753 1.1850816 0.23597042 -0.44402612 -2160.7778 0 2014200 -2160.7778 -2160.7778 -0.01523283 -0.015899179 -0.022581152 -0.0072181593 -2160.7778 0 2014300 -2160.7778 -2160.7778 -0.002417617 -0.01305304 -0.00840251 0.014202699 -2160.7778 0 2014397 -2160.7778 -2160.7778 6.3667587e-05 -2.1347461e-05 7.1384837e-05 0.00014096538 -2160.7778 0 Loop time of 1.73354 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.65622974 -2160.77776904 -2160.77776904 Force two-norm initial, final = 18.7873 1.7669e-06 Force max component initial, final = 18.4682 5.30076e-07 Final line search alpha, max atom move = 1 5.30076e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 72.77 Neigh | 0.31996 | 0.31996 | 0.31996 | 0.0 | 18.46 Comm | 0.056307 | 0.056307 | 0.056307 | 0.0 | 3.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.09498 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 387 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014397 -2162.0349 -2162.0349 -1804.109 105.81784 19.198908 -5537.3436 -2162.0349 0 2014400 -2162.0446 -2162.0446 469.05291 -860.03725 -656.10362 2923.2996 -2162.0446 0 2014500 -2162.1885 -2162.1885 46.495509 -8.4903115 126.53952 21.437319 -2162.1885 0 2014600 -2162.1909 -2162.1909 -28.299627 88.820277 -63.101029 -110.61813 -2162.1909 0 2014700 -2162.1911 -2162.1911 3.4439686 2.3215459 8.1473394 -0.13697953 -2162.1911 0 2014800 -2162.1911 -2162.1911 0.55896736 2.2389671 -2.0044624 1.4423975 -2162.1911 0 2014900 -2162.1911 -2162.1911 5.0333835 4.235145 3.665889 7.1991166 -2162.1911 0 2015000 -2162.1911 -2162.1911 0.059870641 0.53545925 -0.16510733 -0.19074 -2162.1911 0 2015100 -2162.1911 -2162.1911 -0.05109867 -0.011138658 -0.20316914 0.061011793 -2162.1911 0 2015200 -2162.1911 -2162.1911 -0.018635619 -0.021454948 -0.0092047002 -0.02524721 -2162.1911 0 2015230 -2162.1911 -2162.1911 -0.00015160457 0.0061865737 0.012166181 -0.018807568 -2162.1911 0 Loop time of 1.39462 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.03493501 -2162.19109393 -2162.19109393 Force two-norm initial, final = 21.1602 0.000100153 Force max component initial, final = 20.8115 7.06876e-05 Final line search alpha, max atom move = 1 7.06876e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83903 | 0.83903 | 0.83903 | 0.0 | 60.16 Neigh | 0.39244 | 0.39244 | 0.39244 | 0.0 | 28.14 Comm | 0.062939 | 0.062939 | 0.062939 | 0.0 | 4.51 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.09927 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 478 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015230 -2163.5997 -2163.5997 -1982.5616 -21.214603 53.764141 -5980.2343 -2163.5997 0 2015300 -2163.7839 -2163.7839 -152.58799 -30.800302 -112.40645 -314.5572 -2163.7839 0 2015400 -2163.7881 -2163.7881 -47.448154 85.013904 34.439338 -261.7977 -2163.7881 0 2015500 -2163.7885 -2163.7885 -9.134537 -14.16684 -4.1354252 -9.1013455 -2163.7885 0 2015600 -2163.7885 -2163.7885 0.4946689 -5.3167632 2.063035 4.7377349 -2163.7885 0 2015700 -2163.7885 -2163.7885 3.9930585 1.103641 4.2794931 6.5960415 -2163.7885 0 2015800 -2163.7885 -2163.7885 -0.012980547 -0.031742904 -0.044716356 0.03751762 -2163.7885 0 2015900 -2163.7885 -2163.7885 0.10020234 0.077408095 0.066138951 0.15705997 -2163.7885 0 2016000 -2163.7885 -2163.7885 -0.013668481 -0.011449473 -0.01899562 -0.010560351 -2163.7885 0 2016100 -2163.7885 -2163.7885 0.00021856757 0.00091002019 0.00015308341 -0.00040740088 -2163.7885 0 2016200 -2163.7885 -2163.7885 5.9283927e-06 -6.7604207e-05 4.1558765e-05 4.383062e-05 -2163.7885 0 2016300 -2163.7885 -2163.7885 6.8788123e-07 -6.9435255e-06 9.5281912e-06 -5.2102196e-07 -2163.7885 0 2016400 -2163.7885 -2163.7885 -9.3964634e-08 1.0368486e-07 -2.5129425e-07 -1.3428451e-07 -2163.7885 0 2016453 -2163.7885 -2163.7885 4.5385107e-08 -3.5839574e-09 8.8265306e-08 5.1473972e-08 -2163.7885 0 Loop time of 1.81825 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.59973309 -2163.78851654 -2163.78851654 Force two-norm initial, final = 22.853 4.11642e-10 Force max component initial, final = 22.4633 3.31366e-10 Final line search alpha, max atom move = 1 3.31366e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 67.96 Neigh | 0.36057 | 0.36057 | 0.36057 | 0.0 | 19.83 Comm | 0.077085 | 0.077085 | 0.077085 | 0.0 | 4.24 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.06 Other | | 0.1436 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48228 ave 48228 max 48228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48228 Ave neighs/atom = 415.759 Neighbor list builds = 439 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016453 -2165.3194 -2165.3194 -2124.4386 -200.16006 126.33395 -6299.4896 -2165.3194 0 2016500 -2165.5259 -2165.5259 8.1432628 -2.9303779 -39.870419 67.230585 -2165.5259 0 2016600 -2165.5336 -2165.5336 73.418317 -9.2955089 151.86344 77.687022 -2165.5336 0 2016700 -2165.534 -2165.534 -21.902506 -62.062539 -42.074565 38.429586 -2165.534 0 2016800 -2165.5341 -2165.5341 -5.6955497 8.6137097 -10.928085 -14.772274 -2165.5341 0 2016900 -2165.5341 -2165.5341 -0.43652414 0.18491375 -0.91159459 -0.58289158 -2165.5341 0 2017000 -2165.5341 -2165.5341 -0.36449638 -0.99342166 -0.33358881 0.23352134 -2165.5341 0 2017100 -2165.5341 -2165.5341 -0.0025057216 -0.2320101 0.031482679 0.19301026 -2165.5341 0 2017200 -2165.5341 -2165.5341 -0.0059062775 -0.088161032 0.075853361 -0.0054111623 -2165.5341 0 2017300 -2165.5341 -2165.5341 -0.074102984 -0.049518044 -0.06312826 -0.10966265 -2165.5341 0 2017369 -2165.5341 -2165.5341 0.009038256 -0.045303627 0.060727676 0.011690719 -2165.5341 0 Loop time of 1.44288 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.31944097 -2165.53411695 -2165.53411695 Force two-norm initial, final = 24.0872 0.000375354 Force max component initial, final = 23.6481 0.000227838 Final line search alpha, max atom move = 1 0.000227838 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92186 | 0.92186 | 0.92186 | 0.0 | 63.89 Neigh | 0.35028 | 0.35028 | 0.35028 | 0.0 | 24.28 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 4.35 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.107 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 428 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017369 -2167.1295 -2167.1295 -2197.2319 -434.03731 230.85266 -6388.5109 -2167.1295 0 2017400 -2167.3301 -2167.3301 439.22714 31.801875 1541.088 -255.20847 -2167.3301 0 2017500 -2167.3527 -2167.3527 -34.342477 -13.236426 -8.5616029 -81.229403 -2167.3527 0 2017600 -2167.3531 -2167.3531 -3.1526321 2.8556384 0.64291831 -12.956453 -2167.3531 0 2017700 -2167.3532 -2167.3532 -2.3003985 -3.125989 -3.1214467 -0.65375993 -2167.3532 0 2017800 -2167.3532 -2167.3532 1.9689677 6.7563361 -1.9739997 1.1245668 -2167.3532 0 2017900 -2167.3532 -2167.3532 0.38810052 0.89175684 0.40305953 -0.13051479 -2167.3532 0 2018000 -2167.3532 -2167.3532 -0.11730122 -0.33444343 -0.091632864 0.074172649 -2167.3532 0 2018100 -2167.3532 -2167.3532 0.0041669943 0.009703545 -0.0072165548 0.010013993 -2167.3532 0 2018200 -2167.3532 -2167.3532 -0.0033667421 -0.017391994 -0.058409745 0.065701513 -2167.3532 0 2018300 -2167.3532 -2167.3532 -3.3326274e-06 -4.1158315e-05 4.3774975e-06 2.6782935e-05 -2167.3532 0 2018320 -2167.3532 -2167.3532 -1.4257893e-05 0.00018924124 -0.00012575972 -0.0001062552 -2167.3532 0 Loop time of 1.62061 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.12951732 -2167.35320977 -2167.35320977 Force two-norm initial, final = 24.4753 9.44742e-07 Force max component initial, final = 23.9671 7.0943e-07 Final line search alpha, max atom move = 1 7.0943e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 66.53 Neigh | 0.36547 | 0.36547 | 0.36547 | 0.0 | 22.55 Comm | 0.06531 | 0.06531 | 0.06531 | 0.0 | 4.03 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1106 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48260 ave 48260 max 48260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48260 Ave neighs/atom = 416.034 Neighbor list builds = 448 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018320 -2168.9085 -2168.9085 -2097.3699 -731.39866 425.19542 -5985.9064 -2168.9085 0 2018400 -2169.1014 -2169.1014 -32.412893 284.47681 102.22256 -483.93805 -2169.1014 0 2018500 -2169.1096 -2169.1096 -52.132796 -77.858693 -17.814561 -60.725135 -2169.1096 0 2018600 -2169.1102 -2169.1102 2.0545612 5.1424601 -5.1839322 6.2051558 -2169.1102 0 2018700 -2169.1102 -2169.1102 -0.24447975 -0.33681738 0.63111666 -1.0277385 -2169.1102 0 2018800 -2169.1102 -2169.1102 -4.6685589 -4.2919712 -0.80935542 -8.9043501 -2169.1102 0 2018900 -2169.1102 -2169.1102 -0.63125977 -1.5664138 0.78587115 -1.1132367 -2169.1102 0 2019000 -2169.1102 -2169.1102 -0.17069876 -0.18508252 -0.60531528 0.27830151 -2169.1102 0 2019100 -2169.1102 -2169.1102 0.01093883 0.013336382 0.014174656 0.0053054521 -2169.1102 0 2019126 -2169.1102 -2169.1102 -0.0095026974 -0.0094448628 -0.00038563757 -0.018677592 -2169.1102 0 Loop time of 1.37867 on 1 procs for 806 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 = -2168.90845879 -2169.11019551 -2169.11019551 Force two-norm initial, final = 23.0928 0.000107444 Force max component initial, final = 22.4427 7.0035e-05 Final line search alpha, max atom move = 1 7.0035e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81316 | 0.81316 | 0.81316 | 0.0 | 58.98 Neigh | 0.40739 | 0.40739 | 0.40739 | 0.0 | 29.55 Comm | 0.062252 | 0.062252 | 0.062252 | 0.0 | 4.52 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.05 Other | | 0.09497 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48294 ave 48294 max 48294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48294 Ave neighs/atom = 416.328 Neighbor list builds = 497 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019126 -2170.4706 -2170.4706 -1815.2111 -1069.6606 695.07522 -5071.0479 -2170.4706 0 2019200 -2170.6108 -2170.6108 -1.7914665 88.49286 -58.929989 -34.93727 -2170.6108 0 2019300 -2170.615 -2170.615 12.673768 -12.598672 -11.743646 62.363623 -2170.615 0 2019400 -2170.6158 -2170.6158 0.60298511 -4.6793545 -3.0514662 9.539776 -2170.6158 0 2019500 -2170.6159 -2170.6159 4.0754516 -1.7609763 7.885069 6.1022621 -2170.6159 0 2019600 -2170.6159 -2170.6159 -5.0348341 -1.8186836 -6.754612 -6.5312065 -2170.6159 0 2019700 -2170.6159 -2170.6159 -0.093443326 0.063730153 0.7510408 -1.0951009 -2170.6159 0 2019800 -2170.6159 -2170.6159 -0.28802564 -0.12618615 -0.23286009 -0.50503069 -2170.6159 0 2019897 -2170.6159 -2170.6159 0.22025206 -0.097156035 0.24986823 0.50804397 -2170.6159 0 Loop time of 1.34179 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.47059963 -2170.61586532 -2170.61586532 Force two-norm initial, final = 19.9604 0.00221413 Force max component initial, final = 19.0017 0.00190392 Final line search alpha, max atom move = 1 0.00190392 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77993 | 0.77993 | 0.77993 | 0.0 | 58.13 Neigh | 0.40905 | 0.40905 | 0.40905 | 0.0 | 30.49 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 4.46 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.09216 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 470 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019897 -2171.5936 -2171.5936 -1356.7058 -1434.4615 987.67112 -3623.3269 -2171.5936 0 2019900 -2171.5984 -2171.5984 366.99237 895.64709 -958.86977 1164.1998 -2171.5984 0 2020000 -2171.6648 -2171.6648 -13.373572 7.4176317 -61.917156 14.378808 -2171.6648 0 2020100 -2171.6651 -2171.6651 -4.4663737 -11.15667 -14.275872 12.033421 -2171.6651 0 2020200 -2171.6651 -2171.6651 0.92795524 3.310885 1.2860773 -1.8130966 -2171.6651 0 2020300 -2171.6651 -2171.6651 -1.2541417 0.62674293 -1.7435344 -2.6456336 -2171.6651 0 2020400 -2171.6651 -2171.6651 -0.45922179 0.042361583 -0.80674452 -0.61328244 -2171.6651 0 2020500 -2171.6651 -2171.6651 -0.0074754261 -0.010809123 -0.049950858 0.038333703 -2171.6651 0 2020600 -2171.6651 -2171.6651 -0.021609664 0.0024783102 -0.036547006 -0.030760296 -2171.6651 0 2020642 -2171.6651 -2171.6651 0.0061686312 0.0046215508 0.0039830134 0.0099013293 -2171.6651 0 Loop time of 1.20555 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.59356721 -2171.66514922 -2171.66514922 Force two-norm initial, final = 15.2982 5.56415e-05 Force max component initial, final = 13.5707 3.70873e-05 Final line search alpha, max atom move = 1 3.70873e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75294 | 0.75294 | 0.75294 | 0.0 | 62.46 Neigh | 0.31079 | 0.31079 | 0.31079 | 0.0 | 25.78 Comm | 0.052944 | 0.052944 | 0.052944 | 0.0 | 4.39 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.088 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 378 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020642 -2172.116 -2172.116 -597.86502 -1549.0939 1345.8884 -1590.3896 -2172.116 0 2020700 -2172.1299 -2172.1299 -86.406313 -48.620308 -137.00609 -73.592543 -2172.1299 0 2020800 -2172.1308 -2172.1308 -1.0274376 -9.2594753 1.132652 5.0445105 -2172.1308 0 2020900 -2172.1308 -2172.1308 2.7750263 3.7101294 6.004008 -1.3890585 -2172.1308 0 2021000 -2172.1309 -2172.1309 0.27306828 0.24311055 0.053482829 0.52261145 -2172.1309 0 2021100 -2172.1309 -2172.1309 -0.06143351 -0.055203698 -0.040685449 -0.088411383 -2172.1309 0 2021200 -2172.1309 -2172.1309 0.056384755 -0.044481524 0.050882131 0.16275366 -2172.1309 0 2021300 -2172.1309 -2172.1309 -0.038844016 0.12106553 -0.016985923 -0.22061166 -2172.1309 0 2021325 -2172.1309 -2172.1309 -0.15916735 -0.13854346 -0.21715226 -0.12180633 -2172.1309 0 Loop time of 1.11679 on 1 procs for 683 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 = -2172.11597272 -2172.13085281 -2172.13085281 Force two-norm initial, final = 9.79741 0.00115709 Force max component initial, final = 5.95469 0.00081274 Final line search alpha, max atom move = 1 0.00081274 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69094 | 0.69094 | 0.69094 | 0.0 | 61.87 Neigh | 0.29442 | 0.29442 | 0.29442 | 0.0 | 26.36 Comm | 0.049556 | 0.049556 | 0.049556 | 0.0 | 4.44 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.08107 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 358 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021325 -2172.0323 -2172.0323 125.95788 -1563.7571 1585.7208 355.90994 -2172.0323 0 2021400 -2172.0345 -2172.0345 -15.440908 -26.445904 -13.281304 -6.5955149 -2172.0345 0 2021500 -2172.0345 -2172.0345 -0.8563545 -0.62899164 -0.3510938 -1.5889781 -2172.0345 0 2021600 -2172.0345 -2172.0345 -0.041081185 0.32085167 -0.53992205 0.095826823 -2172.0345 0 2021700 -2172.0345 -2172.0345 0.15278835 -0.17171537 0.30214641 0.32793401 -2172.0345 0 2021800 -2172.0345 -2172.0345 -0.028165783 -0.032148178 0.024922563 -0.077271734 -2172.0345 0 2021900 -2172.0345 -2172.0345 -0.0017151371 0.014410051 -0.019787492 0.0002320306 -2172.0345 0 2022000 -2172.0345 -2172.0345 -0.0049503388 -0.0032218551 -0.0061284243 -0.0055007369 -2172.0345 0 2022100 -2172.0345 -2172.0345 8.9074882e-06 -1.5389951e-05 3.6658546e-05 5.4538699e-06 -2172.0345 0 2022188 -2172.0345 -2172.0345 5.3490669e-08 7.701469e-08 6.7858097e-08 1.559922e-08 -2172.0345 0 Loop time of 1.15957 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.03230334 -2172.03449135 -2172.03449135 Force two-norm initial, final = 8.4477 6.03191e-10 Force max component initial, final = 5.93642 2.88402e-10 Final line search alpha, max atom move = 1 2.88402e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87618 | 0.87618 | 0.87618 | 0.0 | 75.56 Neigh | 0.1357 | 0.1357 | 0.1357 | 0.0 | 11.70 Comm | 0.045671 | 0.045671 | 0.045671 | 0.0 | 3.94 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.07 Other | | 0.1011 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48410 ave 48410 max 48410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48410 Ave neighs/atom = 417.328 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022188 -2172.3201 -2172.3201 -373.64837 -66.811149 -48.036155 -1006.0978 -2172.3201 0 2022200 -2172.3245 -2172.3245 -29.230452 -197.70683 -201.04377 311.05924 -2172.3245 0 2022300 -2172.3255 -2172.3255 5.2576219 6.0118751 6.3135554 3.4474352 -2172.3255 0 2022400 -2172.3255 -2172.3255 -0.48019121 -0.57260888 -0.63060866 -0.2373561 -2172.3255 0 2022500 -2172.3255 -2172.3255 -0.3299652 -0.47268731 -0.12572547 -0.39148281 -2172.3255 0 2022600 -2172.3255 -2172.3255 0.83512927 -0.46539357 2.3690706 0.60171077 -2172.3255 0 2022700 -2172.3255 -2172.3255 0.39976457 0.72205821 0.27764769 0.1995878 -2172.3255 0 2022800 -2172.3255 -2172.3255 -0.041371151 0.10351798 -0.20151269 -0.026118739 -2172.3255 0 2022900 -2172.3255 -2172.3255 -0.076423853 -0.088438305 -0.063051597 -0.077781656 -2172.3255 0 2023000 -2172.3255 -2172.3255 0.024167662 0.013065812 0.015371386 0.044065789 -2172.3255 0 2023100 -2172.3255 -2172.3255 0.0020314919 0.00017437678 -0.0033485248 0.0092686237 -2172.3255 0 2023200 -2172.3255 -2172.3255 3.3138275e-06 -3.145413e-06 -1.3437923e-05 2.6524819e-05 -2172.3255 0 2023278 -2172.3255 -2172.3255 1.0320387e-05 4.5684878e-06 3.4224051e-06 2.2970268e-05 -2172.3255 0 Loop time of 1.53046 on 1 procs for 1090 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.32011697 -2172.32554598 -2172.32554598 Force two-norm initial, final = 3.85812 8.94962e-08 Force max component initial, final = 3.7666 8.5998e-08 Final line search alpha, max atom move = 1 8.5998e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 72.54 Neigh | 0.22955 | 0.22955 | 0.22955 | 0.0 | 15.00 Comm | 0.061771 | 0.061771 | 0.061771 | 0.0 | 4.04 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.07 Other | | 0.1277 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 276 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023278 -2171.8573 -2171.8573 614.76426 -1508.0328 1722.005 1630.3207 -2171.8573 0 2023300 -2171.8702 -2171.8702 -1.1853439 65.705592 -29.770496 -39.491127 -2171.8702 0 2023400 -2171.8721 -2171.8721 -22.97395 -66.057735 -17.778676 14.914562 -2171.8721 0 2023500 -2171.8722 -2171.8722 -0.59522295 -1.3351399 -0.93880148 0.48827251 -2171.8722 0 2023600 -2171.8722 -2171.8722 -1.957789 -1.5975359 -4.6349768 0.35914578 -2171.8722 0 2023700 -2171.8722 -2171.8722 -1.4923796 -1.2084457 -2.3962031 -0.87248982 -2171.8722 0 2023800 -2171.8722 -2171.8722 0.59757137 0.38589555 1.9921941 -0.58537551 -2171.8722 0 2023900 -2171.8722 -2171.8722 0.018929981 -0.072331541 0.061836069 0.067285415 -2171.8722 0 2024000 -2171.8722 -2171.8722 -0.022024809 -0.018260424 -0.02011347 -0.027700533 -2171.8722 0 2024100 -2171.8722 -2171.8722 2.9868534e-06 9.1547242e-05 5.0882413e-05 -0.0001334691 -2171.8722 0 2024200 -2171.8722 -2171.8722 -1.5422909e-07 2.1067767e-06 -1.8212718e-06 -7.4819214e-07 -2171.8722 0 2024251 -2171.8722 -2171.8722 -3.951094e-08 4.3506052e-08 -8.4699413e-09 -1.5356893e-07 -2171.8722 0 Loop time of 1.44914 on 1 procs for 973 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 = -2171.85732725 -2171.87215722 -2171.87215722 Force two-norm initial, final = 10.5954 1.31103e-09 Force max component initial, final = 6.44627 5.74856e-10 Final line search alpha, max atom move = 1 5.74856e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98757 | 0.98757 | 0.98757 | 0.0 | 68.15 Neigh | 0.28706 | 0.28706 | 0.28706 | 0.0 | 19.81 Comm | 0.059196 | 0.059196 | 0.059196 | 0.0 | 4.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1143 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48418 ave 48418 max 48418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48418 Ave neighs/atom = 417.397 Neighbor list builds = 316 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024251 -2171.1547 -2171.1547 996.39822 -1229.7211 1665.0988 2553.8169 -2171.1547 0 2024300 -2171.1854 -2171.1854 20.195651 -41.520065 114.73752 -12.630504 -2171.1854 0 2024400 -2171.1869 -2171.1869 6.8483108 36.662017 22.118466 -38.23555 -2171.1869 0 2024500 -2171.187 -2171.187 -1.4146592 -5.2392898 5.2194663 -4.2241541 -2171.187 0 2024600 -2171.187 -2171.187 4.1812374 -0.033735839 13.203022 -0.62557335 -2171.187 0 2024700 -2171.187 -2171.187 0.27392238 -0.85015588 1.4646907 0.20723227 -2171.187 0 2024800 -2171.187 -2171.187 -0.13909881 -0.16524578 -0.074876613 -0.17717402 -2171.187 0 2024900 -2171.187 -2171.187 0.0039681511 0.028344073 -0.064597187 0.048157568 -2171.187 0 2025000 -2171.187 -2171.187 0.060832562 0.069147528 0.077453881 0.035896276 -2171.187 0 2025100 -2171.187 -2171.187 -0.0011130957 -0.0072976947 0.0077438908 -0.0037854832 -2171.187 0 2025200 -2171.187 -2171.187 -7.7555949e-05 0.00020710958 0.0001449205 -0.00058469793 -2171.187 0 2025300 -2171.187 -2171.187 -4.9456991e-06 -2.274797e-05 2.2727216e-05 -1.4816343e-05 -2171.187 0 2025353 -2171.187 -2171.187 -5.5380647e-06 -9.480845e-07 -1.0988331e-05 -4.6777781e-06 -2171.187 0 Loop time of 1.68552 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.15470271 -2171.18704571 -2171.18704571 Force two-norm initial, final = 12.4596 5.5048e-08 Force max component initial, final = 9.56135 4.11416e-08 Final line search alpha, max atom move = 1 4.11416e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 66.31 Neigh | 0.36416 | 0.36416 | 0.36416 | 0.0 | 21.61 Comm | 0.071569 | 0.071569 | 0.071569 | 0.0 | 4.25 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.06 Other | | 0.1308 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48384 ave 48384 max 48384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48384 Ave neighs/atom = 417.103 Neighbor list builds = 440 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025353 -2170.403 -2170.403 1085.9559 -1046.9847 1479.0341 2825.8182 -2170.403 0 2025400 -2170.4378 -2170.4378 -119.94842 -12.085373 -246.52842 -101.23146 -2170.4378 0 2025500 -2170.4412 -2170.4412 -19.883286 -36.996591 -0.12662817 -22.526639 -2170.4412 0 2025600 -2170.4414 -2170.4414 1.1547376 0.59921916 1.0392706 1.8257231 -2170.4414 0 2025700 -2170.4414 -2170.4414 -0.39446346 -0.161664 -0.30869583 -0.71303054 -2170.4414 0 2025800 -2170.4414 -2170.4414 -0.19370163 1.1846634 -1.3084299 -0.45733836 -2170.4414 0 2025900 -2170.4414 -2170.4414 0.077623178 0.072097109 0.11070147 0.050070954 -2170.4414 0 2026000 -2170.4414 -2170.4414 -0.029809682 -0.089246833 -0.063672746 0.063490532 -2170.4414 0 2026100 -2170.4414 -2170.4414 0.0064400437 -0.063662445 0.042391692 0.040590884 -2170.4414 0 2026200 -2170.4414 -2170.4414 0.037084019 0.024115749 0.018536224 0.068600084 -2170.4414 0 2026233 -2170.4414 -2170.4414 0.0014141114 0.016350255 0.013599444 -0.025707365 -2170.4414 0 Loop time of 1.30922 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.40296518 -2170.44142563 -2170.44142563 Force two-norm initial, final = 12.7495 0.000157089 Force max component initial, final = 10.5819 9.62623e-05 Final line search alpha, max atom move = 1 9.62623e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88925 | 0.88925 | 0.88925 | 0.0 | 67.92 Neigh | 0.26207 | 0.26207 | 0.26207 | 0.0 | 20.02 Comm | 0.054673 | 0.054673 | 0.054673 | 0.0 | 4.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1022 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 318 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026233 -2169.7191 -2169.7191 990.34469 -829.22866 1200.2844 2599.9784 -2169.7191 0 2026300 -2169.7501 -2169.7501 54.096247 77.209076 -6.4614098 91.541077 -2169.7501 0 2026400 -2169.7515 -2169.7515 -10.965669 -38.288181 25.652928 -20.261753 -2169.7515 0 2026500 -2169.7516 -2169.7516 -12.502785 -7.6832579 -13.816252 -16.008845 -2169.7516 0 2026600 -2169.7516 -2169.7516 0.29451294 0.26334406 0.29834841 0.32184634 -2169.7516 0 2026700 -2169.7516 -2169.7516 -0.18799029 -0.35628551 -0.31085414 0.10316878 -2169.7516 0 2026800 -2169.7516 -2169.7516 -0.00089340207 -0.011171982 0.033125709 -0.024633933 -2169.7516 0 2026863 -2169.7516 -2169.7516 0.00038868318 -0.0014086157 0.0012974892 0.001277176 -2169.7516 0 Loop time of 1.04027 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.71910557 -2169.75155947 -2169.75155947 Force two-norm initial, final = 11.339 9.53798e-06 Force max component initial, final = 9.73854 5.27788e-06 Final line search alpha, max atom move = 1 5.27788e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63691 | 0.63691 | 0.63691 | 0.0 | 61.23 Neigh | 0.28317 | 0.28317 | 0.28317 | 0.0 | 27.22 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 4.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.07382 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 342 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026863 -2169.1634 -2169.1634 810.52653 -605.16281 911.13895 2125.6034 -2169.1634 0 2026900 -2169.183 -2169.183 118.83058 570.817 -159.6042 -54.721055 -2169.183 0 2027000 -2169.1851 -2169.1851 -1.7406558 -0.79863606 -9.4773204 5.053989 -2169.1851 0 2027100 -2169.1852 -2169.1852 -13.651434 -46.543208 15.183591 -9.594685 -2169.1852 0 2027200 -2169.1852 -2169.1852 -1.2711358 -0.21017445 -1.9741019 -1.629131 -2169.1852 0 2027300 -2169.1852 -2169.1852 0.29607421 0.48446772 0.23581856 0.16793636 -2169.1852 0 2027400 -2169.1852 -2169.1852 -0.2533644 -0.17173182 -0.16818454 -0.42017683 -2169.1852 0 2027500 -2169.1852 -2169.1852 -0.11635956 -0.47414342 0.1187315 0.0063332307 -2169.1852 0 2027600 -2169.1852 -2169.1852 0.58112193 0.47658727 0.43478164 0.83199688 -2169.1852 0 2027700 -2169.1852 -2169.1852 -0.040996517 -0.00075719694 -0.038561133 -0.08367122 -2169.1852 0 2027800 -2169.1852 -2169.1852 0.044549967 0.040846286 0.047243409 0.045560208 -2169.1852 0 2027900 -2169.1852 -2169.1852 -0.02299453 -0.04764121 -0.01478317 -0.0065592095 -2169.1852 0 2028000 -2169.1852 -2169.1852 0.00010639494 9.5547852e-05 0.0001246643 9.8972665e-05 -2169.1852 0 2028016 -2169.1852 -2169.1852 1.8815107e-05 2.176572e-05 2.1197509e-05 1.3482091e-05 -2169.1852 0 Loop time of 1.63019 on 1 procs for 1153 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.16344512 -2169.18523671 -2169.18523671 Force two-norm initial, final = 9.09888 1.66333e-07 Force max component initial, final = 7.96342 8.15644e-08 Final line search alpha, max atom move = 1 8.15644e-08 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 71.73 Neigh | 0.25875 | 0.25875 | 0.25875 | 0.0 | 15.87 Comm | 0.065952 | 0.065952 | 0.065952 | 0.0 | 4.05 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.06 Other | | 0.1349 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48354 ave 48354 max 48354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48354 Ave neighs/atom = 416.845 Neighbor list builds = 310 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028016 -2168.7721 -2168.7721 581.65024 -403.89991 621.7972 1527.0534 -2168.7721 0 2028100 -2168.7829 -2168.7829 -5.3423891 59.086351 -80.856748 5.7432295 -2168.7829 0 2028200 -2168.7831 -2168.7831 -10.378802 18.734989 -32.369047 -17.502349 -2168.7831 0 2028300 -2168.7832 -2168.7832 -0.40378429 -0.44299361 -0.50922825 -0.25913101 -2168.7832 0 2028400 -2168.7832 -2168.7832 0.60457207 2.052213 -0.76962975 0.53113299 -2168.7832 0 2028500 -2168.7832 -2168.7832 -0.097607936 -0.26560342 -0.0040358228 -0.023184562 -2168.7832 0 2028600 -2168.7832 -2168.7832 -0.030878536 -0.17593642 0.11389031 -0.03058949 -2168.7832 0 2028700 -2168.7832 -2168.7832 0.025925617 -0.011025232 0.083676861 0.0051252234 -2168.7832 0 2028800 -2168.7832 -2168.7832 -0.0050868666 -0.028586337 0.031876897 -0.01855116 -2168.7832 0 2028900 -2168.7832 -2168.7832 -0.048093977 -0.058773746 -0.044508935 -0.040999249 -2168.7832 0 2028926 -2168.7832 -2168.7832 0.0028441498 -0.020904762 0.017845614 0.011591597 -2168.7832 0 Loop time of 1.37604 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.77205076 -2168.78316725 -2168.78316725 Force two-norm initial, final = 6.46143 0.000143776 Force max component initial, final = 5.72203 7.83461e-05 Final line search alpha, max atom move = 1 7.83461e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92625 | 0.92625 | 0.92625 | 0.0 | 67.31 Neigh | 0.28341 | 0.28341 | 0.28341 | 0.0 | 20.60 Comm | 0.058133 | 0.058133 | 0.058133 | 0.0 | 4.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1073 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48322 ave 48322 max 48322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48322 Ave neighs/atom = 416.569 Neighbor list builds = 340 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028926 -2168.563 -2168.563 306.24444 -206.82821 313.03862 812.52291 -2168.563 0 2029000 -2168.5661 -2168.5661 30.956757 -29.594165 53.606085 68.858352 -2168.5661 0 2029100 -2168.5662 -2168.5662 -0.84070288 -0.52172384 -0.38167888 -1.6187059 -2168.5662 0 2029200 -2168.5662 -2168.5662 -0.23585526 -1.1911537 1.0328014 -0.54921353 -2168.5662 0 2029300 -2168.5662 -2168.5662 -0.17876748 -0.32791865 0.3763674 -0.58475119 -2168.5662 0 2029400 -2168.5662 -2168.5662 0.071078104 0.09463624 0.15474716 -0.036149091 -2168.5662 0 2029500 -2168.5662 -2168.5662 0.11625309 0.17958514 0.09253593 0.07663819 -2168.5662 0 2029600 -2168.5662 -2168.5662 0.00023980328 -0.00072491292 0.016715917 -0.015271595 -2168.5662 0 2029700 -2168.5662 -2168.5662 -9.0796476e-07 -1.8475764e-05 1.6003651e-05 -2.5178099e-07 -2168.5662 0 2029786 -2168.5662 -2168.5662 2.7112672e-08 2.3175916e-07 -3.430928e-07 1.9267165e-07 -2168.5662 0 Loop time of 1.2044 on 1 procs for 860 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 = -2168.56298619 -2168.5662394 -2168.5662394 Force two-norm initial, final = 3.40939 1.77174e-09 Force max component initial, final = 3.04501 1.28585e-09 Final line search alpha, max atom move = 1 1.28585e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87242 | 0.87242 | 0.87242 | 0.0 | 72.44 Neigh | 0.18191 | 0.18191 | 0.18191 | 0.0 | 15.10 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 4.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.1006 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48338 ave 48338 max 48338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48338 Ave neighs/atom = 416.707 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029786 -2168.5419 -2168.5419 28.013024 -43.085142 34.13941 92.984803 -2168.5419 0 2029800 -2168.542 -2168.542 1.6144774 2.3620219 6.1168222 -3.635412 -2168.542 0 2029900 -2168.542 -2168.542 -2.8841463 -7.5309692 -2.1034607 0.98199096 -2168.542 0 2030000 -2168.542 -2168.542 0.31639282 0.51908692 0.21338963 0.2167019 -2168.542 0 2030100 -2168.542 -2168.542 0.22716914 0.65541865 -0.092882825 0.11897159 -2168.542 0 2030200 -2168.542 -2168.542 -0.24014619 -0.2543008 -0.2215646 -0.24457315 -2168.542 0 2030300 -2168.542 -2168.542 0.090230878 0.15208648 0.075689427 0.04291673 -2168.542 0 2030400 -2168.542 -2168.542 -0.033658347 0.06945654 -0.022985605 -0.14744598 -2168.542 0 2030500 -2168.542 -2168.542 0.10151632 0.096416794 0.12458288 0.083549293 -2168.542 0 2030600 -2168.542 -2168.542 -0.00025261159 -0.0033879511 0.0010358018 0.0015943146 -2168.542 0 2030700 -2168.542 -2168.542 -0.00015281908 -0.00017820984 -0.00020279997 -7.7447428e-05 -2168.542 0 2030800 -2168.542 -2168.542 5.617623e-07 1.6748943e-05 -1.3428173e-05 -1.6354827e-06 -2168.542 0 2030861 -2168.542 -2168.542 9.3064023e-09 2.337168e-07 2.0626645e-07 -4.1206405e-07 -2168.542 0 Loop time of 1.34466 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.54193709 -2168.54198594 -2168.54198594 Force two-norm initial, final = 0.411986 2.13446e-09 Force max component initial, final = 0.348494 1.54435e-09 Final line search alpha, max atom move = 1 1.54435e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 81.27 Neigh | 0.075701 | 0.075701 | 0.075701 | 0.0 | 5.63 Comm | 0.050251 | 0.050251 | 0.050251 | 0.0 | 3.74 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.07 Other | | 0.1247 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48383 ave 48383 max 48383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48383 Ave neighs/atom = 417.095 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030861 -2168.709 -2168.709 -226.60539 153.16712 -229.89853 -603.08476 -2168.709 0 2030900 -2168.7107 -2168.7107 4.8371502 3.2716777 2.7162813 8.5234914 -2168.7107 0 2031000 -2168.7108 -2168.7108 -4.7695209 -0.62554241 -4.0508939 -9.6321263 -2168.7108 0 2031100 -2168.7108 -2168.7108 0.21691804 -0.1113642 0.35308337 0.40903494 -2168.7108 0 2031200 -2168.7108 -2168.7108 -0.80767662 -2.7108941 0.12245475 0.16540951 -2168.7108 0 2031271 -2168.7108 -2168.7108 0.016799105 0.05847551 0.013365555 -0.021443751 -2168.7108 0 Loop time of 0.660846 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.70899597 -2168.7108079 -2168.7108079 Force two-norm initial, final = 2.52605 0.000274233 Force max component initial, final = 2.26029 0.000219144 Final line search alpha, max atom move = 1 0.000219144 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41706 | 0.41706 | 0.41706 | 0.0 | 63.11 Neigh | 0.16613 | 0.16613 | 0.16613 | 0.0 | 25.14 Comm | 0.028909 | 0.028909 | 0.028909 | 0.0 | 4.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.06 Other | | 0.04831 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48407 ave 48407 max 48407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48407 Ave neighs/atom = 417.302 Neighbor list builds = 198 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031271 -2169.0593 -2169.0593 -494.1136 325.17861 -506.88765 -1300.6318 -2169.0593 0 2031300 -2169.0665 -2169.0665 49.600069 11.603595 83.048195 54.148418 -2169.0665 0 2031400 -2169.0674 -2169.0674 -86.516235 -137.86212 -115.54296 -6.1436233 -2169.0674 0 2031500 -2169.0676 -2169.0676 -2.6814227 2.8737114 -2.393864 -8.5241155 -2169.0676 0 2031600 -2169.0676 -2169.0676 6.2004715 7.6982499 3.1171412 7.7860233 -2169.0676 0 2031700 -2169.0676 -2169.0676 -1.4103856 -2.3147593 -0.53728362 -1.379114 -2169.0676 0 2031800 -2169.0676 -2169.0676 0.060145725 0.0085236462 0.35707116 -0.18515763 -2169.0676 0 2031900 -2169.0676 -2169.0676 0.047761279 0.12724338 0.26187857 -0.24583812 -2169.0676 0 2032000 -2169.0676 -2169.0676 0.17494974 -0.2344053 0.33807648 0.42117802 -2169.0676 0 2032100 -2169.0676 -2169.0676 0.047639057 0.11501176 -0.0014276969 0.029333113 -2169.0676 0 2032104 -2169.0676 -2169.0676 0.011796623 0.03161776 0.0058702028 -0.0020980954 -2169.0676 0 Loop time of 1.34391 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.05928697 -2169.06758009 -2169.06758009 Force two-norm initial, final = 5.45387 0.000158373 Force max component initial, final = 4.87436 0.000118475 Final line search alpha, max atom move = 1 0.000118475 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84649 | 0.84649 | 0.84649 | 0.0 | 62.99 Neigh | 0.33906 | 0.33906 | 0.33906 | 0.0 | 25.23 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 4.36 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.09892 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48423 ave 48423 max 48423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48423 Ave neighs/atom = 417.44 Neighbor list builds = 404 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032104 -2169.5794 -2169.5794 -686.45062 533.52275 -752.35709 -1840.5175 -2169.5794 0 2032200 -2169.5969 -2169.5969 -6.5282804 5.9304792 -16.855374 -8.6599465 -2169.5969 0 2032300 -2169.5971 -2169.5971 1.0848716 -1.0336128 1.017052 3.2711757 -2169.5971 0 2032400 -2169.5971 -2169.5971 -0.1186162 0.10491935 0.02697685 -0.4877448 -2169.5971 0 2032500 -2169.5971 -2169.5971 -2.3304544 -6.9985936 -1.0618509 1.0690811 -2169.5971 0 2032577 -2169.5971 -2169.5971 0.053716267 0.13434765 0.15129198 -0.12449083 -2169.5971 0 Loop time of 0.806672 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.5793984 -2169.59708409 -2169.59708409 Force two-norm initial, final = 7.83712 0.00100463 Force max component initial, final = 6.89687 0.000566856 Final line search alpha, max atom move = 1 0.000566856 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47967 | 0.47967 | 0.47967 | 0.0 | 59.46 Neigh | 0.23451 | 0.23451 | 0.23451 | 0.0 | 29.07 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 4.49 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.05574 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48471 ave 48471 max 48471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48471 Ave neighs/atom = 417.853 Neighbor list builds = 281 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032577 -2170.2366 -2170.2366 -865.71209 702.40871 -1003.9978 -2295.5471 -2170.2366 0 2032600 -2170.2609 -2170.2609 -8.9797196 -72.060439 31.257389 13.863891 -2170.2609 0 2032700 -2170.2644 -2170.2644 2.9408709 4.0641019 10.465818 -5.7073066 -2170.2644 0 2032800 -2170.2646 -2170.2646 -1.1947066 -1.3429382 -1.5545067 -0.68667488 -2170.2646 0 2032900 -2170.2646 -2170.2646 3.6032939 4.8588833 5.1832327 0.76776575 -2170.2646 0 2033000 -2170.2646 -2170.2646 0.045761767 0.031818421 0.055039153 0.050427726 -2170.2646 0 2033100 -2170.2646 -2170.2646 -0.098187142 -0.098025497 -0.14794382 -0.048592106 -2170.2646 0 2033200 -2170.2646 -2170.2646 0.017534426 0.011643281 0.011924183 0.029035816 -2170.2646 0 2033300 -2170.2646 -2170.2646 -0.00041513228 -0.0094572297 0.015242772 -0.0070309388 -2170.2646 0 2033400 -2170.2646 -2170.2646 0.0001370472 -0.00017466704 -7.9494544e-05 0.00066530318 -2170.2646 0 2033424 -2170.2646 -2170.2646 0.0005993403 0.0007619813 7.4560184e-05 0.00096147942 -2170.2646 0 Loop time of 1.28521 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.23660862 -2170.26463557 -2170.26463557 Force two-norm initial, final = 9.90121 7.42946e-06 Force max component initial, final = 8.60057 3.60246e-06 Final line search alpha, max atom move = 1 3.60246e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86182 | 0.86182 | 0.86182 | 0.0 | 67.06 Neigh | 0.27039 | 0.27039 | 0.27039 | 0.0 | 21.04 Comm | 0.05373 | 0.05373 | 0.05373 | 0.0 | 4.18 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.09833 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48495 ave 48495 max 48495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48495 Ave neighs/atom = 418.06 Neighbor list builds = 323 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033424 -2170.9749 -2170.9749 -973.85013 897.63723 -1242.9063 -2576.2813 -2170.9749 0 2033500 -2171.0093 -2171.0093 17.913191 4.9714313 8.1374273 40.630715 -2171.0093 0 2033600 -2171.0102 -2171.0102 -3.1936175 -2.7394773 -2.8463545 -3.9950206 -2171.0102 0 2033700 -2171.0103 -2171.0103 6.1920922 10.321831 1.338564 6.9158822 -2171.0103 0 2033800 -2171.0103 -2171.0103 -0.07730051 -1.1301503 0.40794786 0.49030091 -2171.0103 0 2033900 -2171.0103 -2171.0103 0.063892366 -0.072315244 0.1320551 0.13193725 -2171.0103 0 2033990 -2171.0103 -2171.0103 -0.037315587 -0.10270568 0.048062519 -0.057303604 -2171.0103 0 Loop time of 0.966096 on 1 procs for 566 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 = -2170.97493898 -2171.01031553 -2171.01031553 Force two-norm initial, final = 11.3931 0.000685453 Force max component initial, final = 9.6504 0.000384576 Final line search alpha, max atom move = 1 0.000384576 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57559 | 0.57559 | 0.57559 | 0.0 | 59.58 Neigh | 0.27915 | 0.27915 | 0.27915 | 0.0 | 28.89 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 4.47 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.06752 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 332 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033990 -2171.6997 -2171.6997 -922.89132 1118.6571 -1452.2575 -2435.0736 -2171.6997 0 2034000 -2171.7218 -2171.7218 234.05484 124.77066 -31.729739 609.1236 -2171.7218 0 2034100 -2171.7319 -2171.7319 -17.627237 -44.685297 39.230204 -47.426619 -2171.7319 0 2034200 -2171.7325 -2171.7325 20.850848 0.75241545 38.200611 23.599517 -2171.7325 0 2034300 -2171.7325 -2171.7325 -1.677712 -0.081292241 -1.7160341 -3.2358095 -2171.7325 0 2034400 -2171.7325 -2171.7325 0.54243048 0.30243679 0.74117885 0.5836758 -2171.7325 0 2034500 -2171.7325 -2171.7325 -0.13573173 -0.16077941 -0.054865111 -0.19155068 -2171.7325 0 2034600 -2171.7325 -2171.7325 -0.14106835 -0.047507769 0.035034657 -0.41073194 -2171.7325 0 2034700 -2171.7325 -2171.7325 0.0014996264 -0.0012836452 -0.0073358939 0.013118418 -2171.7325 0 2034756 -2171.7325 -2171.7325 0.14731495 0.20007161 0.071284155 0.17058909 -2171.7325 0 Loop time of 1.29896 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.6996631 -2171.73253808 -2171.73253808 Force two-norm initial, final = 11.5648 0.00102457 Force max component initial, final = 9.11935 0.000748957 Final line search alpha, max atom move = 1 0.000748957 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77806 | 0.77806 | 0.77806 | 0.0 | 59.90 Neigh | 0.37096 | 0.37096 | 0.37096 | 0.0 | 28.56 Comm | 0.058191 | 0.058191 | 0.058191 | 0.0 | 4.48 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.09092 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48519 ave 48519 max 48519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48519 Ave neighs/atom = 418.267 Neighbor list builds = 440 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034756 -2172.2561 -2172.2561 -695.4132 1347.5149 -1597.7795 -1835.975 -2172.2561 0 2034800 -2172.2745 -2172.2745 58.841959 106.57291 10.309269 59.643695 -2172.2745 0 2034900 -2172.2756 -2172.2756 -8.9199132 -12.7642 -0.98239012 -13.01315 -2172.2756 0 2035000 -2172.2756 -2172.2756 4.0695121 0.63765879 9.1572289 2.4136485 -2172.2756 0 2035100 -2172.2756 -2172.2756 0.15893306 0.0011528642 0.32734392 0.14830239 -2172.2756 0 2035200 -2172.2756 -2172.2756 0.07628868 -0.74757109 0.10181983 0.87461731 -2172.2756 0 2035299 -2172.2756 -2172.2756 0.091439969 0.09273247 0.075820086 0.10576735 -2172.2756 0 Loop time of 0.88312 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 = -2172.25613257 -2172.27564199 -2172.27564199 Force two-norm initial, final = 10.5115 0.000603304 Force max component initial, final = 6.87428 0.000396034 Final line search alpha, max atom move = 1 0.000396034 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55429 | 0.55429 | 0.55429 | 0.0 | 62.76 Neigh | 0.22526 | 0.22526 | 0.22526 | 0.0 | 25.51 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 4.37 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.05 Other | | 0.06438 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48559 ave 48559 max 48559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48559 Ave neighs/atom = 418.612 Neighbor list builds = 266 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035299 -2172.4428 -2172.4428 -218.12739 1567.3096 -1636.4688 -585.22293 -2172.4428 0 2035300 -2172.4444 -2172.4444 246.47641 378.22943 63.483944 297.71584 -2172.4444 0 2035400 -2172.4462 -2172.4462 -24.866126 58.345314 -1.111979 -131.83171 -2172.4462 0 2035500 -2172.4462 -2172.4462 -2.1092947 -1.3441775 -5.214597 0.23089034 -2172.4462 0 2035600 -2172.4462 -2172.4462 0.78212464 1.8820292 -1.0684944 1.5328392 -2172.4462 0 2035700 -2172.4462 -2172.4462 -0.18650304 0.086766927 -0.48982192 -0.15645412 -2172.4462 0 2035800 -2172.4462 -2172.4462 -0.21214897 -0.26920467 -0.18831886 -0.17892338 -2172.4462 0 2035900 -2172.4462 -2172.4462 0.0050279805 0.00013874472 0.0048640915 0.010081105 -2172.4462 0 2036000 -2172.4462 -2172.4462 3.4337604e-05 8.8535371e-06 2.623316e-05 6.7926115e-05 -2172.4462 0 2036090 -2172.4462 -2172.4462 -2.9910492e-08 -9.3491099e-08 -6.4527004e-08 6.8286627e-08 -2172.4462 0 Loop time of 1.21534 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.44276651 -2172.44621201 -2172.44621201 Force two-norm initial, final = 8.77286 6.81152e-10 Force max component initial, final = 6.12634 3.49883e-10 Final line search alpha, max atom move = 1 3.49883e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82037 | 0.82037 | 0.82037 | 0.0 | 67.50 Neigh | 0.25044 | 0.25044 | 0.25044 | 0.0 | 20.61 Comm | 0.050556 | 0.050556 | 0.050556 | 0.0 | 4.16 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.09309 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48604 ave 48604 max 48604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48604 Ave neighs/atom = 419 Neighbor list builds = 298 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036090 -2172.0637 -2172.0637 499.51586 1697.1818 -1535.7762 1337.142 -2172.0637 0 2036100 -2172.0723 -2172.0723 -13.847298 65.752363 385.25479 -492.54905 -2172.0723 0 2036200 -2172.0741 -2172.0741 0.74052569 -5.629587 2.7664686 5.0846954 -2172.0741 0 2036300 -2172.0743 -2172.0743 4.0969683 -3.2296443 11.353753 4.1667965 -2172.0743 0 2036400 -2172.0743 -2172.0743 -0.024849172 0.24936681 -0.046216404 -0.27769793 -2172.0743 0 2036500 -2172.0743 -2172.0743 0.50106897 -0.0021553615 0.93091464 0.57444764 -2172.0743 0 2036528 -2172.0743 -2172.0743 -0.056533334 -0.10376463 -0.25342819 0.18759282 -2172.0743 0 Loop time of 0.726417 on 1 procs for 438 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 = -2172.06369043 -2172.0742718 -2172.0742718 Force two-norm initial, final = 9.97713 0.00132894 Force max component initial, final = 6.35332 0.000949054 Final line search alpha, max atom move = 1 0.000949054 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44701 | 0.44701 | 0.44701 | 0.0 | 61.54 Neigh | 0.19478 | 0.19478 | 0.19478 | 0.0 | 26.81 Comm | 0.032127 | 0.032127 | 0.032127 | 0.0 | 4.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.05 Other | | 0.05202 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036528 -2171.0398 -2171.0398 1351.673 1681.7439 -1290.8704 3664.1456 -2171.0398 0 2036600 -2171.1032 -2171.1032 16.7411 12.659857 34.244907 3.3185369 -2171.1032 0 2036700 -2171.1049 -2171.1049 -1.6244797 -13.344211 -43.446891 51.917663 -2171.1049 0 2036800 -2171.105 -2171.105 -0.72724407 0.30629186 -1.7066544 -0.78136973 -2171.105 0 2036900 -2171.105 -2171.105 -0.66140986 -0.39549683 -0.94538622 -0.64334652 -2171.105 0 2037000 -2171.105 -2171.105 0.30726473 0.69120612 -0.6038105 0.83439858 -2171.105 0 2037100 -2171.105 -2171.105 -0.030058853 -0.020249039 -0.05848053 -0.011446988 -2171.105 0 2037200 -2171.105 -2171.105 0.010286083 -0.0033040087 0.0066940225 0.027468235 -2171.105 0 2037300 -2171.105 -2171.105 1.7641446e-05 -0.00029469046 -0.00013858383 0.00048619863 -2171.105 0 2037400 -2171.105 -2171.105 -8.6187443e-05 -0.00041385997 -0.00011104861 0.00026634626 -2171.105 0 2037500 -2171.105 -2171.105 -2.4407494e-06 -7.4078154e-06 -2.8025588e-06 2.888126e-06 -2171.105 0 2037600 -2171.105 -2171.105 4.6725998e-09 -6.6748014e-08 -1.5363641e-07 2.3440223e-07 -2171.105 0 2037671 -2171.105 -2171.105 -4.2688392e-08 -5.0598301e-08 -1.3627549e-08 -6.3839325e-08 -2171.105 0 Loop time of 1.66665 on 1 procs for 1143 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.03977813 -2171.10499328 -2171.10499328 Force two-norm initial, final = 16.0987 3.32423e-10 Force max component initial, final = 13.718 2.38982e-10 Final line search alpha, max atom move = 1 2.38982e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 69.72 Neigh | 0.30004 | 0.30004 | 0.30004 | 0.0 | 18.00 Comm | 0.068839 | 0.068839 | 0.068839 | 0.0 | 4.13 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.06 Other | | 0.1345 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 417.966 Neighbor list builds = 356 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037671 -2169.4861 -2169.4861 2117.3714 1467.1644 -970.37675 5855.3265 -2169.4861 0 2037700 -2169.6228 -2169.6228 735.04565 1321.4552 670.46782 213.21395 -2169.6228 0 2037800 -2169.6393 -2169.6393 33.595072 34.641226 77.838235 -11.694244 -2169.6393 0 2037900 -2169.6405 -2169.6405 -2.5808003 -3.3536901 -3.5271343 -0.86157652 -2169.6405 0 2038000 -2169.6405 -2169.6405 -2.0344432 -22.348461 17.900904 -1.655773 -2169.6405 0 2038100 -2169.6406 -2169.6406 -1.658649 1.4891871 -4.5328695 -1.9322648 -2169.6406 0 2038200 -2169.6406 -2169.6406 -0.34012042 1.186835 -4.5334159 2.3262197 -2169.6406 0 2038300 -2169.6406 -2169.6406 -0.26443806 -0.49331682 -0.087296543 -0.21270081 -2169.6406 0 2038400 -2169.6406 -2169.6406 -0.1063791 -0.0086721963 -0.28912752 -0.02133759 -2169.6406 0 2038500 -2169.6406 -2169.6406 -0.10427536 -0.17286628 -0.17238614 0.032426324 -2169.6406 0 2038600 -2169.6406 -2169.6406 0.10168067 0.1173798 0.065773395 0.12188882 -2169.6406 0 2038700 -2169.6406 -2169.6406 -0.0028755236 -0.054885364 -0.02457656 0.070835354 -2169.6406 0 2038710 -2169.6406 -2169.6406 -0.07178798 -0.11750038 -0.06727676 -0.0305868 -2169.6406 0 Loop time of 1.57745 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.4861111 -2169.64055764 -2169.64055764 Force two-norm initial, final = 23.3288 0.000534779 Force max component initial, final = 21.9275 0.000440212 Final line search alpha, max atom move = 1 0.000440212 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 66.74 Neigh | 0.33711 | 0.33711 | 0.33711 | 0.0 | 21.37 Comm | 0.065893 | 0.065893 | 0.065893 | 0.0 | 4.18 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.06 Other | | 0.1205 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48444 ave 48444 max 48444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48444 Ave neighs/atom = 417.621 Neighbor list builds = 404 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038710 -2167.6487 -2167.6487 2635.2701 1108.4527 -655.96574 7453.3233 -2167.6487 0 2038800 -2167.8777 -2167.8777 246.79729 140.86159 16.527768 583.00251 -2167.8777 0 2038900 -2167.8813 -2167.8813 25.809937 -1.2782087 62.150008 16.558011 -2167.8813 0 2039000 -2167.8818 -2167.8818 3.0086233 35.251847 12.305142 -38.531119 -2167.8818 0 2039100 -2167.8819 -2167.8819 10.031978 -19.878586 31.920895 18.053625 -2167.8819 0 2039200 -2167.8819 -2167.8819 -0.81151831 -2.2338811 4.2622349 -4.4629088 -2167.8819 0 2039300 -2167.8819 -2167.8819 -1.2828889 -1.0905364 -2.1015419 -0.65658833 -2167.8819 0 2039400 -2167.8819 -2167.8819 -0.12959705 -0.016773599 -0.072934 -0.29908355 -2167.8819 0 2039500 -2167.8819 -2167.8819 -0.110822 -0.18126651 -0.081023317 -0.070176159 -2167.8819 0 2039600 -2167.8819 -2167.8819 0.11407979 0.20072062 0.069636254 0.071882487 -2167.8819 0 2039700 -2167.8819 -2167.8819 0.046636435 0.082369542 0.045821697 0.011718066 -2167.8819 0 2039701 -2167.8819 -2167.8819 -0.036859244 -0.03968936 -0.092914864 0.022026492 -2167.8819 0 Loop time of 1.61069 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.64874898 -2167.88189643 -2167.88189643 Force two-norm initial, final = 28.8834 0.000500139 Force max component initial, final = 27.9241 0.00034832 Final line search alpha, max atom move = 1 0.00034832 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 62.36 Neigh | 0.41908 | 0.41908 | 0.41908 | 0.0 | 26.02 Comm | 0.069919 | 0.069919 | 0.069919 | 0.0 | 4.34 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1162 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48420 ave 48420 max 48420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48420 Ave neighs/atom = 417.414 Neighbor list builds = 502 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039701 -2165.7596 -2165.7596 2838.6367 724.00866 -400.47608 8192.3775 -2165.7596 0 2039800 -2166.0269 -2166.0269 58.01513 47.431232 41.129684 85.484474 -2166.0269 0 2039900 -2166.0298 -2166.0298 6.4732482 2.9079959 38.577469 -22.06572 -2166.0298 0 2040000 -2166.0301 -2166.0301 -38.979631 -13.421354 -44.989162 -58.528378 -2166.0301 0 2040100 -2166.0301 -2166.0301 -0.45968843 -0.1141945 -0.40930018 -0.8555706 -2166.0301 0 2040200 -2166.0301 -2166.0301 2.3591565 7.3253919 -2.9366632 2.688741 -2166.0301 0 2040300 -2166.0301 -2166.0301 -1.7917069 0.061689799 -1.875393 -3.5614175 -2166.0301 0 2040400 -2166.0301 -2166.0301 -0.026032636 -0.14618229 0.09798007 -0.029895691 -2166.0301 0 2040500 -2166.0301 -2166.0301 0.0035949518 0.0045886874 0.01305074 -0.0068545716 -2166.0301 0 2040600 -2166.0301 -2166.0301 0.013289436 0.05952116 0.011516841 -0.031169693 -2166.0301 0 2040696 -2166.0301 -2166.0301 -0.033921126 -0.019034684 -0.047472241 -0.035256452 -2166.0301 0 Loop time of 1.65206 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.75958686 -2166.03010155 -2166.03010155 Force two-norm initial, final = 31.4528 0.000246393 Force max component initial, final = 30.7101 0.000178065 Final line search alpha, max atom move = 1 0.000178065 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 61.12 Neigh | 0.45024 | 0.45024 | 0.45024 | 0.0 | 27.25 Comm | 0.072971 | 0.072971 | 0.072971 | 0.0 | 4.42 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1179 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48390 ave 48390 max 48390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48390 Ave neighs/atom = 417.155 Neighbor list builds = 539 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040696 -2163.9685 -2163.9685 2745.6906 304.22889 -233.20616 8166.0491 -2163.9685 0 2040700 -2164.0034 -2164.0034 -3552.6299 -6088.2792 -6477.9996 1908.389 -2164.0034 0 2040800 -2164.2295 -2164.2295 -75.161542 57.293961 -297.12371 14.345124 -2164.2295 0 2040900 -2164.2331 -2164.2331 -5.1438562 23.246732 -38.147537 -0.53076344 -2164.2331 0 2041000 -2164.2332 -2164.2332 5.5414508 -5.5694187 7.3179322 14.875839 -2164.2332 0 2041100 -2164.2332 -2164.2332 -5.8085722 -17.43291 2.9604062 -2.953213 -2164.2332 0 2041200 -2164.2332 -2164.2332 -1.5052331 -2.1306389 -0.069837062 -2.3152233 -2164.2332 0 2041300 -2164.2333 -2164.2333 0.080209991 0.68102279 -2.162863 1.7224702 -2164.2333 0 2041400 -2164.2333 -2164.2333 0.56210966 0.98241061 -0.061146487 0.76506487 -2164.2333 0 2041500 -2164.2333 -2164.2333 0.050592843 0.072416574 -0.080540416 0.15990237 -2164.2333 0 2041504 -2164.2333 -2164.2333 0.098433014 0.22651732 -0.12165096 0.19043269 -2164.2333 0 Loop time of 1.45195 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.96853076 -2164.2332515 -2164.2332515 Force two-norm initial, final = 31.239 0.00120873 Force max component initial, final = 30.6307 0.000850306 Final line search alpha, max atom move = 1 0.000850306 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81856 | 0.81856 | 0.81856 | 0.0 | 56.38 Neigh | 0.46953 | 0.46953 | 0.46953 | 0.0 | 32.34 Comm | 0.0666 | 0.0666 | 0.0666 | 0.0 | 4.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.09642 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48348 ave 48348 max 48348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48348 Ave neighs/atom = 416.793 Neighbor list builds = 561 Dangerous builds = 386 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041504 -2162.3416 -2162.3416 2556.6549 32.692047 -108.33065 7745.6034 -2162.3416 0 2041600 -2162.5714 -2162.5714 -194.22421 -313.22856 -233.18434 -36.259734 -2162.5714 0 2041700 -2162.5759 -2162.5759 8.7304047 -0.17279506 18.324618 8.0393913 -2162.5759 0 2041800 -2162.5761 -2162.5761 -1.4921423 -1.7174745 -0.44399662 -2.3149557 -2162.5761 0 2041900 -2162.5761 -2162.5761 -0.38213601 -2.3460717 -0.85234945 2.0520131 -2162.5761 0 2042000 -2162.5761 -2162.5761 -1.7486753 -0.77206129 -2.6877963 -1.7861682 -2162.5761 0 2042100 -2162.5761 -2162.5761 -0.12691902 0.29142122 -0.19379858 -0.4783797 -2162.5761 0 2042200 -2162.5761 -2162.5761 -0.45409695 -0.26437583 -0.68877266 -0.40914235 -2162.5761 0 2042300 -2162.5761 -2162.5761 -0.067059517 0.045079489 -0.027420295 -0.21883775 -2162.5761 0 2042400 -2162.5761 -2162.5761 -0.015639715 0.015414855 0.0040297665 -0.066363768 -2162.5761 0 2042500 -2162.5761 -2162.5761 0.034000778 0.052917583 0.042091095 0.0069936553 -2162.5761 0 2042600 -2162.5761 -2162.5761 6.4642309e-05 -0.00018334568 0.00017472432 0.00020254828 -2162.5761 0 2042700 -2162.5761 -2162.5761 0.00014327347 -0.0019366963 0.0014655786 0.00090093818 -2162.5761 0 2042773 -2162.5761 -2162.5761 -5.3723272e-06 4.244868e-05 -6.1394852e-05 2.829191e-06 -2162.5761 0 Loop time of 1.91676 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.34161803 -2162.576096 -2162.576096 Force two-norm initial, final = 29.6022 2.8604e-07 Force max component initial, final = 29.0722 2.30565e-07 Final line search alpha, max atom move = 1 2.30565e-07 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 67.07 Neigh | 0.39967 | 0.39967 | 0.39967 | 0.0 | 20.85 Comm | 0.081072 | 0.081072 | 0.081072 | 0.0 | 4.23 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.06 Other | | 0.1491 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48300 ave 48300 max 48300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48300 Ave neighs/atom = 416.379 Neighbor list builds = 476 Dangerous builds = 338 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042773 -2160.9067 -2160.9067 2323.3213 -74.904319 -44.699259 7089.5675 -2160.9067 0 2042800 -2161.081 -2161.081 196.10601 -58.644086 364.59203 282.37009 -2161.081 0 2042900 -2161.1004 -2161.1004 -27.073721 -271.98691 151.69709 39.068648 -2161.1004 0 2043000 -2161.101 -2161.101 -25.073717 -80.266046 -36.851385 41.896279 -2161.101 0 2043100 -2161.1011 -2161.1011 -4.2232258 -1.5960318 -5.3112205 -5.7624252 -2161.1011 0 2043200 -2161.1011 -2161.1011 -0.30650046 -1.8865019 3.8623055 -2.895305 -2161.1011 0 2043300 -2161.1011 -2161.1011 0.88991952 0.67658787 1.215117 0.77805369 -2161.1011 0 2043400 -2161.1011 -2161.1011 -0.63071338 0.30509753 -0.76418633 -1.4330513 -2161.1011 0 2043500 -2161.1011 -2161.1011 -0.014795979 -0.062126105 -0.01062051 0.028358677 -2161.1011 0 2043600 -2161.1011 -2161.1011 0.054032261 0.06090819 0.024976513 0.076212081 -2161.1011 0 2043638 -2161.1011 -2161.1011 -0.0084937214 -0.015670357 0.0018954494 -0.011706257 -2161.1011 0 Loop time of 1.37599 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.90671976 -2161.10111728 -2161.10111728 Force two-norm initial, final = 27.0914 9.77437e-05 Force max component initial, final = 26.6262 5.88926e-05 Final line search alpha, max atom move = 1 5.88926e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87374 | 0.87374 | 0.87374 | 0.0 | 63.50 Neigh | 0.3382 | 0.3382 | 0.3382 | 0.0 | 24.58 Comm | 0.061166 | 0.061166 | 0.061166 | 0.0 | 4.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.05 Other | | 0.102 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 408 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043638 -2159.6713 -2159.6713 2025.3106 -193.63149 -15.838695 6285.402 -2159.6713 0 2043700 -2159.8179 -2159.8179 238.76996 653.48332 -48.731206 111.55775 -2159.8179 0 2043800 -2159.8228 -2159.8228 16.930959 28.275663 -14.830483 37.347696 -2159.8228 0 2043900 -2159.8233 -2159.8233 -4.7226749 5.9255851 -8.6560875 -11.437522 -2159.8233 0 2044000 -2159.8233 -2159.8233 -0.20329056 3.5414806 -0.16916894 -3.9821834 -2159.8233 0 2044100 -2159.8233 -2159.8233 -5.8142684 -1.4741891 -4.4546421 -11.513974 -2159.8233 0 2044200 -2159.8233 -2159.8233 -0.063504114 0.24450578 -0.45315167 0.01813355 -2159.8233 0 2044300 -2159.8233 -2159.8233 0.013862722 0.013814044 0.059264198 -0.031490077 -2159.8233 0 2044400 -2159.8233 -2159.8233 -0.00086661371 -0.0010842591 -0.0010904095 -0.00042517245 -2159.8233 0 2044500 -2159.8233 -2159.8233 -3.1504987e-05 -0.00011911549 -0.00011043511 0.00013503564 -2159.8233 0 2044600 -2159.8233 -2159.8233 -3.7938808e-06 -4.626847e-06 -3.363799e-06 -3.3909964e-06 -2159.8233 0 2044698 -2159.8233 -2159.8233 -6.4006062e-09 -2.0636676e-07 -9.5025646e-08 2.8219059e-07 -2159.8233 0 Loop time of 1.58965 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.67127441 -2159.82327672 -2159.82327672 Force two-norm initial, final = 24.026 1.41822e-09 Force max component initial, final = 23.6199 1.06043e-09 Final line search alpha, max atom move = 1 1.06043e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 67.44 Neigh | 0.32443 | 0.32443 | 0.32443 | 0.0 | 20.41 Comm | 0.067244 | 0.067244 | 0.067244 | 0.0 | 4.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1248 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48196 ave 48196 max 48196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48196 Ave neighs/atom = 415.483 Neighbor list builds = 391 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044698 -2158.6277 -2158.6277 1696.3596 -271.91736 4.6240443 5356.3721 -2158.6277 0 2044700 -2158.6345 -2158.6345 -66.795234 174.75261 189.36861 -564.50692 -2158.6345 0 2044800 -2158.7392 -2158.7392 -69.142031 31.0305 -302.71624 64.259652 -2158.7392 0 2044900 -2158.74 -2158.74 -3.1284411 -8.5265923 10.016989 -10.87572 -2158.74 0 2045000 -2158.74 -2158.74 0.25177847 -1.16402 -1.0479028 2.9672582 -2158.74 0 2045100 -2158.74 -2158.74 -0.1507146 -0.097205714 -0.25952622 -0.095411877 -2158.74 0 2045194 -2158.74 -2158.74 0.11249591 0.042144297 0.20865533 0.086688117 -2158.74 0 Loop time of 0.865188 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.62769145 -2158.73997103 -2158.73997103 Force two-norm initial, final = 20.497 0.000906453 Force max component initial, final = 20.1394 0.000784846 Final line search alpha, max atom move = 1 0.000784846 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50195 | 0.50195 | 0.50195 | 0.0 | 58.02 Neigh | 0.26397 | 0.26397 | 0.26397 | 0.0 | 30.51 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 4.56 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.05927 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 318 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2045194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045194 -2157.7634 -2157.7634 1401.9283 -284.40122 17.69844 4472.4877 -2157.7634 0 2045200 -2157.816 -2157.816 -853.07444 -1436.4335 -1524.948 402.15819 -2157.816 0 2045300 -2157.8417 -2157.8417 -129.91794 -324.86522 -77.413745 12.525148 -2157.8417 0 2045400 -2157.8425 -2157.8425 -5.2919537 -5.5587943 -28.96983 18.652763 -2157.8425 0 2045500 -2157.8425 -2157.8425 2.2073554 1.1643066 3.723835 1.7339245 -2157.8425 0 2045600 -2157.8425 -2157.8425 -0.28716059 -2.2219964 -1.0498806 2.4103952 -2157.8425 0 2045700 -2157.8425 -2157.8425 1.3791441 3.487091 -0.77957143 1.4299128 -2157.8425 0 2045800 -2157.8425 -2157.8425 -0.0013736313 0.0032298926 -0.018995571 0.011644785 -2157.8425 0 2045900 -2157.8425 -2157.8425 -0.057227461 -0.054362172 -0.055437222 -0.06188299 -2157.8425 0 2046000 -2157.8425 -2157.8425 4.2353317e-05 9.6816399e-05 -9.5516258e-05 0.00012575981 -2157.8425 0 2046031 -2157.8425 -2157.8425 -8.5831076e-06 -6.0557343e-06 -8.6815453e-06 -1.1012043e-05 -2157.8425 0 Loop time of 1.33526 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.76344187 -2157.84253514 -2157.84253514 Force two-norm initial, final = 17.1286 6.56264e-08 Force max component initial, final = 16.8239 4.14236e-08 Final line search alpha, max atom move = 1 4.14236e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84379 | 0.84379 | 0.84379 | 0.0 | 63.19 Neigh | 0.33452 | 0.33452 | 0.33452 | 0.0 | 25.05 Comm | 0.05806 | 0.05806 | 0.05806 | 0.0 | 4.35 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.09796 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 405 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046031 -2157.0699 -2157.0699 1098.0183 -303.58055 3.35292 3594.2825 -2157.0699 0 2046100 -2157.1192 -2157.1192 122.0292 47.26314 144.8779 173.94655 -2157.1192 0 2046200 -2157.1216 -2157.1216 4.6827268 -1.4725641 32.761498 -17.240754 -2157.1216 0 2046300 -2157.1218 -2157.1218 -8.6815552 9.072637 -18.854371 -16.262932 -2157.1218 0 2046400 -2157.1218 -2157.1218 -1.3218723 1.2924542 -2.2324434 -3.0256277 -2157.1218 0 2046500 -2157.1218 -2157.1218 4.3398456 7.0643048 -0.23265232 6.1878843 -2157.1218 0 2046600 -2157.1218 -2157.1218 0.082199182 -0.19353522 -0.037909328 0.4780421 -2157.1218 0 2046700 -2157.1218 -2157.1218 0.016206772 0.023806635 0.0006466981 0.024166982 -2157.1218 0 2046800 -2157.1218 -2157.1218 -0.022088402 -0.017408848 -0.035763926 -0.013092433 -2157.1218 0 2046900 -2157.1218 -2157.1218 -6.9629273e-06 -0.00021031947 -5.7130171e-05 0.00024656086 -2157.1218 0 2046995 -2157.1218 -2157.1218 -3.0410949e-06 -1.4668155e-05 -7.0188135e-06 1.2563684e-05 -2157.1218 0 Loop time of 1.48776 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.06990047 -2157.12178234 -2157.12178234 Force two-norm initial, final = 13.7881 7.75161e-08 Force max component initial, final = 13.5258 5.5218e-08 Final line search alpha, max atom move = 1 5.5218e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97454 | 0.97454 | 0.97454 | 0.0 | 65.50 Neigh | 0.33664 | 0.33664 | 0.33664 | 0.0 | 22.63 Comm | 0.063333 | 0.063333 | 0.063333 | 0.0 | 4.26 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.1122 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 408 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046995 -2156.5364 -2156.5364 857.20223 -217.56436 13.252045 2775.919 -2156.5364 0 2047000 -2156.5517 -2156.5517 -3571.931 -4369.9469 -4462.6705 -1883.1757 -2156.5517 0 2047100 -2156.5674 -2156.5674 64.52525 24.439678 101.4812 67.654869 -2156.5674 0 2047200 -2156.5677 -2156.5677 -25.202374 -99.264353 -1.2383103 24.895542 -2156.5677 0 2047300 -2156.5677 -2156.5677 -0.86712884 0.36945662 -1.1610579 -1.8097852 -2156.5677 0 2047400 -2156.5677 -2156.5677 -0.32807176 -0.65554822 -0.34576833 0.017101283 -2156.5677 0 2047500 -2156.5677 -2156.5677 -0.4774801 0.50640312 -0.45560636 -1.4832371 -2156.5677 0 2047600 -2156.5677 -2156.5677 -0.087938271 -0.31895938 0.15751385 -0.10236928 -2156.5677 0 2047692 -2156.5677 -2156.5677 -0.010299787 0.14800737 -0.13773853 -0.0411682 -2156.5677 0 Loop time of 1.07112 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 = -2156.53644932 -2156.5677291 -2156.5677291 Force two-norm initial, final = 10.6438 0.000813177 Force max component initial, final = 10.4495 0.000557308 Final line search alpha, max atom move = 1 0.000557308 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 66.70 Neigh | 0.22862 | 0.22862 | 0.22862 | 0.0 | 21.34 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 4.24 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.08197 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 275 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047692 -2156.1557 -2156.1557 593.44034 -175.56296 1.3865123 1954.4975 -2156.1557 0 2047700 -2156.1664 -2156.1664 -70.237845 -41.701398 -41.58836 -127.42378 -2156.1664 0 2047800 -2156.1716 -2156.1716 -3.5864908 -1.4630332 -4.378447 -4.9179921 -2156.1716 0 2047900 -2156.1717 -2156.1717 -5.0682135 -10.586896 -4.0181568 -0.59958737 -2156.1717 0 2048000 -2156.1717 -2156.1717 -0.022941874 0.41671327 -1.4168215 0.93128266 -2156.1717 0 2048100 -2156.1717 -2156.1717 -0.14051181 0.2041706 -0.24069499 -0.38501105 -2156.1717 0 2048200 -2156.1717 -2156.1717 -0.079191328 -0.062950172 0.047580904 -0.22220471 -2156.1717 0 2048300 -2156.1717 -2156.1717 0.22436202 0.434674 0.25648076 -0.018068699 -2156.1717 0 2048400 -2156.1717 -2156.1717 -0.71863291 -1.4185236 0.53191743 -1.2692926 -2156.1717 0 2048500 -2156.1717 -2156.1717 0.0084884357 0.033906919 -0.021422917 0.012981305 -2156.1717 0 2048600 -2156.1717 -2156.1717 0.0095890915 0.02724667 -0.052899908 0.054420513 -2156.1717 0 2048700 -2156.1717 -2156.1717 0.071490825 -0.026296932 0.0894623 0.15130711 -2156.1717 0 2048800 -2156.1717 -2156.1717 -0.00071820012 0.0038217321 -0.0073519621 0.0013756296 -2156.1717 0 2048900 -2156.1717 -2156.1717 -0.00068863321 -0.0018543732 -0.00025231606 4.0789596e-05 -2156.1717 0 2049000 -2156.1717 -2156.1717 -0.00045186475 -0.00067426583 -0.00016506885 -0.00051625958 -2156.1717 0 2049100 -2156.1717 -2156.1717 0.00060652294 0.00058685169 0.00062413649 0.00060858065 -2156.1717 0 2049176 -2156.1717 -2156.1717 8.5066888e-08 -9.3085789e-07 1.1976661e-06 -1.1607545e-08 -2156.1717 0 Loop time of 1.97711 on 1 procs for 1484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.15570606 -2156.17166915 -2156.17166915 Force two-norm initial, final = 7.50371 5.73117e-09 Force max component initial, final = 7.35933 4.51036e-09 Final line search alpha, max atom move = 1 4.51036e-09 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 76.08 Neigh | 0.22018 | 0.22018 | 0.22018 | 0.0 | 11.14 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 3.94 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.07 Other | | 0.1731 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 264 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049176 -2155.9234 -2155.9234 355.25884 -125.18105 6.413368 1184.5442 -2155.9234 0 2049200 -2155.9287 -2155.9287 10.688613 -2.0418345 9.2801169 24.827555 -2155.9287 0 2049300 -2155.9294 -2155.9294 -14.017856 -21.941011 -19.132749 -0.97980827 -2155.9294 0 2049400 -2155.9294 -2155.9294 0.66582018 -4.2934606 -3.8802925 10.171214 -2155.9294 0 2049500 -2155.9294 -2155.9294 0.22906146 1.6192417 -0.20522533 -0.72683196 -2155.9294 0 2049600 -2155.9294 -2155.9294 -0.17797174 -0.22884136 -0.61880962 0.31373576 -2155.9294 0 2049619 -2155.9294 -2155.9294 0.020856905 0.047105672 0.030815547 -0.015350504 -2155.9294 0 Loop time of 0.766177 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.92337683 -2155.92938742 -2155.92938742 Force two-norm initial, final = 4.55568 0.000248136 Force max component initial, final = 4.46102 0.000177423 Final line search alpha, max atom move = 1 0.000177423 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44767 | 0.44767 | 0.44767 | 0.0 | 58.43 Neigh | 0.2302 | 0.2302 | 0.2302 | 0.0 | 30.05 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 4.57 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.05277 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 276 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049619 -2155.8341 -2155.8341 151.35332 -3.4087746 -13.047775 470.5165 -2155.8341 0 2049700 -2155.835 -2155.835 10.278658 7.8238303 15.545113 7.4670324 -2155.835 0 2049800 -2155.8351 -2155.8351 0.13431667 0.11456405 0.066340729 0.22204523 -2155.8351 0 2049900 -2155.8351 -2155.8351 0.13694762 -0.65526887 0.26625182 0.79985992 -2155.8351 0 2050000 -2155.8351 -2155.8351 -0.0039060741 -0.015435887 -0.011224428 0.014942093 -2155.8351 0 2050100 -2155.8351 -2155.8351 0.098415686 0.02754212 0.18993877 0.077766169 -2155.8351 0 2050132 -2155.8351 -2155.8351 0.0019906746 0.0062228647 0.0045938666 -0.0048447076 -2155.8351 0 Loop time of 0.772566 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 = -2155.83412129 -2155.83505286 -2155.83505286 Force two-norm initial, final = 1.79922 3.78908e-05 Force max component initial, final = 1.77218 2.34392e-05 Final line search alpha, max atom move = 1 2.34392e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51888 | 0.51888 | 0.51888 | 0.0 | 67.16 Neigh | 0.15969 | 0.15969 | 0.15969 | 0.0 | 20.67 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 4.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.06038 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48132 ave 48132 max 48132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48132 Ave neighs/atom = 414.931 Neighbor list builds = 194 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050132 -2155.8876 -2155.8876 -87.699344 12.921578 -13.583031 -262.43658 -2155.8876 0 2050200 -2155.8879 -2155.8879 -29.985264 -14.810743 -34.904696 -40.240351 -2155.8879 0 2050300 -2155.8879 -2155.8879 -0.18273941 -0.085972451 -0.11164421 -0.35060157 -2155.8879 0 2050400 -2155.8879 -2155.8879 -0.024539715 -0.30983705 0.21472905 0.021488861 -2155.8879 0 2050456 -2155.8879 -2155.8879 0.038980731 -0.029187877 0.23288019 -0.086750123 -2155.8879 0 Loop time of 0.482871 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 = -2155.8876012 -2155.88789326 -2155.88789326 Force two-norm initial, final = 1.00539 0.00113133 Force max component initial, final = 0.988501 0.000877152 Final line search alpha, max atom move = 1 0.000877152 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32845 | 0.32845 | 0.32845 | 0.0 | 68.02 Neigh | 0.095186 | 0.095186 | 0.095186 | 0.0 | 19.71 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 4.23 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.06 Other | | 0.03846 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050456 -2156.0831 -2156.0831 -288.34484 88.405285 -11.069597 -942.37022 -2156.0831 0 2050500 -2156.0869 -2156.0869 2.8324299 50.12863 -21.677546 -19.953795 -2156.0869 0 2050600 -2156.0871 -2156.0871 -3.6802699 -3.5911217 -2.531228 -4.9184602 -2156.0871 0 2050700 -2156.0872 -2156.0872 -1.1464978 0.7558994 -1.7772298 -2.4181631 -2156.0872 0 2050800 -2156.0872 -2156.0872 1.4138567 2.1664787 0.50207085 1.5730206 -2156.0872 0 2050900 -2156.0872 -2156.0872 -0.054580666 -0.26147943 0.64745944 -0.54972201 -2156.0872 0 2051000 -2156.0872 -2156.0872 0.027918113 0.14923502 0.05506075 -0.12054143 -2156.0872 0 2051100 -2156.0872 -2156.0872 0.0071921388 0.020653171 0.013147045 -0.012223799 -2156.0872 0 2051200 -2156.0872 -2156.0872 -0.0015435833 0.0039090103 0.0012346257 -0.0097743859 -2156.0872 0 2051300 -2156.0872 -2156.0872 -0.0017292742 -0.00049254807 -0.0024539875 -0.002241287 -2156.0872 0 2051400 -2156.0872 -2156.0872 -0.00086332023 -0.005681797 0.0053846739 -0.0022928376 -2156.0872 0 2051500 -2156.0872 -2156.0872 -0.00012755024 0.00011761334 -0.00023429353 -0.00026597053 -2156.0872 0 2051600 -2156.0872 -2156.0872 -9.8217557e-08 -6.9009138e-07 -1.3024357e-06 1.6978744e-06 -2156.0872 0 2051657 -2156.0872 -2156.0872 -6.3179344e-07 -6.5984286e-07 -7.8996793e-07 -4.4556954e-07 -2156.0872 0 Loop time of 1.60207 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.08314712 -2156.08715561 -2156.08715561 Force two-norm initial, final = 3.62042 4.42287e-09 Force max component initial, final = 3.54946 2.97518e-09 Final line search alpha, max atom move = 1 2.97518e-09 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 75.94 Neigh | 0.18038 | 0.18038 | 0.18038 | 0.0 | 11.26 Comm | 0.063292 | 0.063292 | 0.063292 | 0.0 | 3.95 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.07 Other | | 0.1405 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 220 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051657 -2156.4263 -2156.4263 -511.02141 130.39054 -30.773651 -1632.6811 -2156.4263 0 2051700 -2156.4375 -2156.4375 -139.56738 -19.806058 -79.254708 -319.64137 -2156.4375 0 2051800 -2156.4384 -2156.4384 0.58081233 5.3709403 -9.9766653 6.348162 -2156.4384 0 2051900 -2156.4385 -2156.4385 0.74829409 0.51057328 1.5274046 0.20690436 -2156.4385 0 2052000 -2156.4385 -2156.4385 -2.479648 -11.459649 2.0162325 2.0044722 -2156.4385 0 2052100 -2156.4385 -2156.4385 0.71170113 0.72069609 1.5480515 -0.13364416 -2156.4385 0 2052200 -2156.4385 -2156.4385 -0.11895064 -0.13852085 -0.53697312 0.31864204 -2156.4385 0 2052300 -2156.4385 -2156.4385 0.12600081 -0.055498819 -0.13379762 0.56729887 -2156.4385 0 2052400 -2156.4385 -2156.4385 0.0089869334 0.0028981052 0.010698325 0.01336437 -2156.4385 0 2052500 -2156.4385 -2156.4385 0.00038387917 -0.0001362025 0.0010486241 0.00023921597 -2156.4385 0 2052600 -2156.4385 -2156.4385 0.0010053134 0.0008868469 0.0020593482 6.9745032e-05 -2156.4385 0 2052627 -2156.4385 -2156.4385 -4.1765595e-05 -6.7781782e-05 9.0516209e-06 -6.6566623e-05 -2156.4385 0 Loop time of 1.4131 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.42634527 -2156.43851396 -2156.43851396 Force two-norm initial, final = 6.26444 6.3764e-07 Force max component initial, final = 6.14895 2.55232e-07 Final line search alpha, max atom move = 1 2.55232e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98044 | 0.98044 | 0.98044 | 0.0 | 69.38 Neigh | 0.26054 | 0.26054 | 0.26054 | 0.0 | 18.44 Comm | 0.058511 | 0.058511 | 0.058511 | 0.0 | 4.14 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1125 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 318 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052627 -2156.9219 -2156.9219 -718.75869 178.58395 -11.385199 -2323.4748 -2156.9219 0 2052700 -2156.946 -2156.946 -267.13164 -459.6388 -107.11622 -234.6399 -2156.946 0 2052800 -2156.9467 -2156.9467 13.542282 -32.190394 -41.045635 113.86288 -2156.9467 0 2052900 -2156.9468 -2156.9468 3.0110758 14.587427 -10.162912 4.6087123 -2156.9468 0 2053000 -2156.9468 -2156.9468 0.5087533 2.3388259 -0.92178089 0.10921492 -2156.9468 0 2053100 -2156.9468 -2156.9468 -0.020380882 0.012799345 0.00059314588 -0.074535137 -2156.9468 0 2053200 -2156.9468 -2156.9468 -0.014865763 -0.021765879 -0.029854353 0.0070229418 -2156.9468 0 2053300 -2156.9468 -2156.9468 -0.0072925311 -0.027186994 0.013628451 -0.0083190509 -2156.9468 0 2053400 -2156.9468 -2156.9468 -1.1696043e-05 9.1982056e-06 -2.7485906e-05 -1.6800429e-05 -2156.9468 0 2053500 -2156.9468 -2156.9468 -4.4749384e-07 1.0547413e-06 -1.1620464e-06 -1.2351764e-06 -2156.9468 0 2053522 -2156.9468 -2156.9468 -7.8494234e-08 -6.4968302e-08 2.0777427e-07 -3.7828867e-07 -2156.9468 0 Loop time of 1.38786 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.92193827 -2156.94677123 -2156.94677123 Force two-norm initial, final = 8.90882 1.64571e-09 Force max component initial, final = 8.74913 1.42445e-09 Final line search alpha, max atom move = 1 1.42445e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90433 | 0.90433 | 0.90433 | 0.0 | 65.16 Neigh | 0.31878 | 0.31878 | 0.31878 | 0.0 | 22.97 Comm | 0.059448 | 0.059448 | 0.059448 | 0.0 | 4.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1043 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 388 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053522 -2157.5763 -2157.5763 -931.74341 214.07004 -15.993465 -2993.3068 -2157.5763 0 2053600 -2157.6174 -2157.6174 13.454841 12.263686 6.8788093 21.222027 -2157.6174 0 2053700 -2157.6183 -2157.6183 -4.5533149 -40.304636 23.883648 2.7610438 -2157.6183 0 2053800 -2157.6184 -2157.6184 -1.7906655 0.70560328 -4.5405466 -1.5370533 -2157.6184 0 2053900 -2157.6184 -2157.6184 -0.012934856 0.11536182 -0.096105296 -0.058061089 -2157.6184 0 2053932 -2157.6184 -2157.6184 -0.0314199 -0.076378651 0.10588981 -0.12377085 -2157.6184 0 Loop time of 0.770373 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.57633694 -2157.61843691 -2157.61843691 Force two-norm initial, final = 11.4721 0.000806427 Force max component initial, final = 11.2687 0.00046595 Final line search alpha, max atom move = 1 0.00046595 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41326 | 0.41326 | 0.41326 | 0.0 | 53.64 Neigh | 0.27178 | 0.27178 | 0.27178 | 0.0 | 35.28 Comm | 0.036286 | 0.036286 | 0.036286 | 0.0 | 4.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.05 Other | | 0.04859 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 330 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053932 -2158.3994 -2158.3994 -1133.2237 245.94736 2.3824193 -3648.0009 -2158.3994 0 2054000 -2158.4603 -2158.4603 -185.03629 -204.52466 -33.832643 -316.75156 -2158.4603 0 2054100 -2158.4631 -2158.4631 11.992809 20.363974 4.6130021 11.001451 -2158.4631 0 2054200 -2158.4634 -2158.4634 5.8659444 32.377384 -9.1432728 -5.6362781 -2158.4634 0 2054300 -2158.4634 -2158.4634 1.5451477 0.82465865 4.1955091 -0.38472467 -2158.4634 0 2054400 -2158.4634 -2158.4634 3.713494 7.6985637 1.8211554 1.6207628 -2158.4634 0 2054500 -2158.4634 -2158.4634 -0.037507299 0.010608292 -0.48386478 0.36073459 -2158.4634 0 2054600 -2158.4634 -2158.4634 -0.64332797 -0.7481839 -0.54367551 -0.63812451 -2158.4634 0 2054700 -2158.4634 -2158.4634 -0.0026036643 -0.0032909096 0.0011663358 -0.0056864191 -2158.4634 0 2054742 -2158.4634 -2158.4634 -0.0032871697 0.00068385172 0.0056624217 -0.016207783 -2158.4634 0 Loop time of 1.36052 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.39938358 -2158.46341996 -2158.46341996 Force two-norm initial, final = 13.9766 6.53441e-05 Force max component initial, final = 13.7292 6.09976e-05 Final line search alpha, max atom move = 1 6.09976e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81853 | 0.81853 | 0.81853 | 0.0 | 60.16 Neigh | 0.38375 | 0.38375 | 0.38375 | 0.0 | 28.21 Comm | 0.061176 | 0.061176 | 0.061176 | 0.0 | 4.50 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.09615 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 462 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054742 -2159.4012 -2159.4012 -1355.1361 234.9813 -2.5430074 -4297.8465 -2159.4012 0 2054800 -2159.4864 -2159.4864 69.953608 -101.08419 115.8833 195.06172 -2159.4864 0 2054900 -2159.4917 -2159.4917 -3.3884136 -36.081448 24.594976 1.3212313 -2159.4917 0 2055000 -2159.492 -2159.492 -19.838695 -32.769976 -3.3251738 -23.420934 -2159.492 0 2055100 -2159.4921 -2159.4921 -0.074253105 -5.0094379 -0.98842166 5.7751003 -2159.4921 0 2055200 -2159.4921 -2159.4921 -1.1953058 -5.2101481 0.68512136 0.93910947 -2159.4921 0 2055300 -2159.4921 -2159.4921 -0.32657879 -0.10549322 -0.25519985 -0.61904328 -2159.4921 0 2055400 -2159.4921 -2159.4921 -0.054832522 -0.11025218 -0.077621288 0.023375902 -2159.4921 0 2055500 -2159.4921 -2159.4921 -0.00065912606 -0.0010679057 -0.00036145841 -0.00054801402 -2159.4921 0 2055600 -2159.4921 -2159.4921 -1.0922748e-05 -2.8914252e-05 3.8812611e-05 -4.2666602e-05 -2159.4921 0 2055700 -2159.4921 -2159.4921 -3.5656545e-06 -4.7701304e-07 -5.1998798e-06 -5.0200706e-06 -2159.4921 0 2055800 -2159.4921 -2159.4921 -3.7052779e-07 1.440709e-06 -1.9312126e-07 -2.3591711e-06 -2159.4921 0 2055883 -2159.4921 -2159.4921 1.2840805e-07 1.9130845e-07 7.4615711e-08 1.1929999e-07 -2159.4921 0 Loop time of 1.74107 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.40117338 -2159.49207088 -2159.49207088 Force two-norm initial, final = 16.4524 9.24997e-10 Force max component initial, final = 16.1688 7.1936e-10 Final line search alpha, max atom move = 1 7.1936e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 66.21 Neigh | 0.37777 | 0.37777 | 0.37777 | 0.0 | 21.70 Comm | 0.074736 | 0.074736 | 0.074736 | 0.0 | 4.29 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.1345 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 455 Dangerous builds = 342 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055883 -2160.5905 -2160.5905 -1580.8543 184.53575 1.7612691 -4928.8599 -2160.5905 0 2055900 -2160.6941 -2160.6941 172.95472 535.61352 -199.95504 183.20568 -2160.6941 0 2056000 -2160.7119 -2160.7119 -45.584018 -36.154643 5.7155509 -106.31296 -2160.7119 0 2056100 -2160.7127 -2160.7127 -8.4778471 -22.147037 0.1325355 -3.4190395 -2160.7127 0 2056200 -2160.7127 -2160.7127 1.5084841 5.2044816 -1.5160775 0.83704815 -2160.7127 0 2056300 -2160.7127 -2160.7127 0.14150625 0.2545663 -0.24594755 0.41590001 -2160.7127 0 2056400 -2160.7127 -2160.7127 0.065010332 -0.06585171 0.035725288 0.22515742 -2160.7127 0 2056500 -2160.7127 -2160.7127 0.3700365 0.11430446 0.29370685 0.70209818 -2160.7127 0 2056600 -2160.7127 -2160.7127 0.015468312 0.034267874 0.010266418 0.0018706446 -2160.7127 0 2056700 -2160.7127 -2160.7127 0.14981224 0.15685002 0.12165572 0.17093098 -2160.7127 0 2056740 -2160.7127 -2160.7127 -0.039162322 0.032550401 -0.090374758 -0.05966261 -2160.7127 0 Loop time of 1.35576 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.59047167 -2160.71272814 -2160.71272814 Force two-norm initial, final = 18.8511 0.000655497 Force max component initial, final = 18.5345 0.000339692 Final line search alpha, max atom move = 1 0.000339692 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86533 | 0.86533 | 0.86533 | 0.0 | 63.83 Neigh | 0.3289 | 0.3289 | 0.3289 | 0.0 | 24.26 Comm | 0.059272 | 0.059272 | 0.059272 | 0.0 | 4.37 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.06 Other | | 0.1012 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48148 ave 48148 max 48148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48148 Ave neighs/atom = 415.069 Neighbor list builds = 396 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056740 -2161.9723 -2161.9723 -1809.2354 101.11512 26.283332 -5555.1047 -2161.9723 0 2056800 -2162.1226 -2162.1226 112.99859 258.49433 -97.838618 178.34007 -2162.1226 0 2056900 -2162.1291 -2162.1291 -67.641721 -53.420067 -35.30538 -114.19972 -2162.1291 0 2057000 -2162.1294 -2162.1294 -21.308291 -29.332788 -28.971901 -5.6201845 -2162.1294 0 2057100 -2162.1295 -2162.1295 -0.6598946 -1.727843 -0.57792509 0.32608426 -2162.1295 0 2057200 -2162.1295 -2162.1295 -1.332338 -0.99887881 -0.9597011 -2.038434 -2162.1295 0 2057300 -2162.1295 -2162.1295 -0.17231854 0.00095474562 -0.17102036 -0.34689 -2162.1295 0 2057400 -2162.1295 -2162.1295 -0.058246573 0.12624605 -0.41456543 0.11357966 -2162.1295 0 2057500 -2162.1295 -2162.1295 -0.028534274 -0.031628987 0.10898911 -0.16296294 -2162.1295 0 2057600 -2162.1295 -2162.1295 0.034829139 0.1351144 -0.19785573 0.16722874 -2162.1295 0 2057700 -2162.1295 -2162.1295 -0.0039030297 -0.010643622 0.013370019 -0.014435486 -2162.1295 0 2057800 -2162.1295 -2162.1295 -8.9450615e-05 -0.00055329166 -4.2072372e-05 0.00032701218 -2162.1295 0 2057900 -2162.1295 -2162.1295 0.0058295672 0.0063188748 0.0048161836 0.0063536432 -2162.1295 0 2058000 -2162.1295 -2162.1295 6.0626074e-06 -5.1632235e-05 1.16123e-05 5.8207757e-05 -2162.1295 0 2058090 -2162.1295 -2162.1295 0.00010968016 0.00015466035 -2.4215597e-05 0.00019859573 -2162.1295 0 Loop time of 1.95148 on 1 procs for 1350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.97228908 -2162.12947099 -2162.12947099 Force two-norm initial, final = 21.2279 9.61163e-07 Force max component initial, final = 20.8788 7.46435e-07 Final line search alpha, max atom move = 1 7.46435e-07 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 69.79 Neigh | 0.34791 | 0.34791 | 0.34791 | 0.0 | 17.83 Comm | 0.08158 | 0.08158 | 0.08158 | 0.0 | 4.18 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.06 Other | | 0.1586 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 422 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058090 -2163.5429 -2163.5429 -1991.2188 -27.134672 61.908701 -6008.4303 -2163.5429 0 2058100 -2163.6771 -2163.6771 -3724.6991 -2860.8293 -2885.0035 -5428.2645 -2163.6771 0 2058200 -2163.7323 -2163.7323 79.31866 -37.225404 112.5429 162.63848 -2163.7323 0 2058300 -2163.7334 -2163.7334 1.6498108 -7.9649317 -1.7801954 14.69456 -2163.7334 0 2058400 -2163.7334 -2163.7334 -11.515295 -29.852826 8.0096002 -12.70266 -2163.7334 0 2058500 -2163.7334 -2163.7334 1.1845037 -0.18737644 0.91029898 2.8305886 -2163.7334 0 2058600 -2163.7334 -2163.7334 0.013272355 -0.34424721 0.70607362 -0.32200935 -2163.7334 0 2058700 -2163.7335 -2163.7335 0.040192525 0.0606285 0.051342581 0.0086064921 -2163.7335 0 2058800 -2163.7335 -2163.7335 -0.19803733 -0.32237801 -0.08111646 -0.19061753 -2163.7335 0 2058900 -2163.7335 -2163.7335 -0.012891543 0.022804698 -0.042549526 -0.0189298 -2163.7335 0 2059000 -2163.7335 -2163.7335 0.00040887556 0.0010990047 -0.0003401519 0.0004677739 -2163.7335 0 2059100 -2163.7335 -2163.7335 1.5073307e-05 9.8393511e-06 1.6260616e-05 1.9119954e-05 -2163.7335 0 2059119 -2163.7335 -2163.7335 -3.1667618e-07 -1.3019786e-06 -1.7948278e-07 5.3143284e-07 -2163.7335 0 Loop time of 1.67583 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.54285793 -2163.73345051 -2163.73345051 Force two-norm initial, final = 22.9612 1.30015e-08 Force max component initial, final = 22.5697 4.88719e-09 Final line search alpha, max atom move = 1 4.88719e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 64.72 Neigh | 0.39691 | 0.39691 | 0.39691 | 0.0 | 23.68 Comm | 0.071247 | 0.071247 | 0.071247 | 0.0 | 4.25 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.06 Other | | 0.122 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48252 ave 48252 max 48252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48252 Ave neighs/atom = 415.966 Neighbor list builds = 480 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059119 -2165.2745 -2165.2745 -2144.4214 -209.13546 122.28097 -6346.4098 -2165.2745 0 2059200 -2165.4893 -2165.4893 -57.184223 -216.97779 -53.605815 99.030935 -2165.4893 0 2059300 -2165.4923 -2165.4923 1.2110265 -1.0411266 -5.8135505 10.487757 -2165.4923 0 2059400 -2165.4924 -2165.4924 3.5158299 8.8282125 13.620656 -11.901379 -2165.4924 0 2059500 -2165.4925 -2165.4925 1.8013561 -7.8556122 15.446922 -2.1872417 -2165.4925 0 2059600 -2165.4925 -2165.4925 1.5162577 5.8869652 1.4600375 -2.7982297 -2165.4925 0 2059700 -2165.4925 -2165.4925 -0.10760109 1.4687637 -0.22381525 -1.5677517 -2165.4925 0 2059800 -2165.4925 -2165.4925 0.0058831871 -0.1256072 0.17686799 -0.033611228 -2165.4925 0 2059900 -2165.4925 -2165.4925 -0.0421773 0.032481773 0.066729934 -0.22574361 -2165.4925 0 2060000 -2165.4925 -2165.4925 0.049788286 0.064251112 0.065174664 0.019939081 -2165.4925 0 2060100 -2165.4925 -2165.4925 -0.00031314967 0.00010017373 -0.0009551446 -8.4478152e-05 -2165.4925 0 2060200 -2165.4925 -2165.4925 -3.6845898e-06 -1.0189604e-05 -1.5578485e-05 1.4714319e-05 -2165.4925 0 2060300 -2165.4925 -2165.4925 3.5538923e-07 3.0874841e-07 4.1482705e-07 3.4259224e-07 -2165.4925 0 2060396 -2165.4925 -2165.4925 1.8071512e-07 2.9369501e-07 1.46878e-07 1.0157234e-07 -2165.4925 0 Loop time of 1.96481 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.27450698 -2165.49246506 -2165.49246506 Force two-norm initial, final = 24.2671 1.29831e-09 Force max component initial, final = 23.8247 1.10171e-09 Final line search alpha, max atom move = 1 1.10171e-09 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 65.56 Neigh | 0.44261 | 0.44261 | 0.44261 | 0.0 | 22.53 Comm | 0.083916 | 0.083916 | 0.083916 | 0.0 | 4.27 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.06 Other | | 0.1487 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 538 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060396 -2167.1047 -2167.1047 -2198.4724 -441.90775 264.22086 -6417.7303 -2167.1047 0 2060400 -2167.1911 -2167.1911 -1767.8268 2864.0382 1710.0087 -9877.5272 -2167.1911 0 2060500 -2167.3288 -2167.3288 -15.557893 29.700419 421.31308 -497.68718 -2167.3288 0 2060600 -2167.3332 -2167.3332 -0.81049826 -3.806934 -7.8545729 9.230012 -2167.3332 0 2060700 -2167.3336 -2167.3336 -15.779535 -33.424029 -24.091669 10.177092 -2167.3336 0 2060800 -2167.3337 -2167.3337 -0.97253525 2.0861559 1.0230333 -6.0267949 -2167.3337 0 2060900 -2167.3337 -2167.3337 1.2675502 -0.41729408 1.9299148 2.29003 -2167.3337 0 2061000 -2167.3337 -2167.3337 0.68053419 0.47531407 0.91587529 0.65041321 -2167.3337 0 2061100 -2167.3337 -2167.3337 0.088778292 0.010514933 0.64413046 -0.38831052 -2167.3337 0 2061200 -2167.3337 -2167.3337 -0.00093052219 -0.008267258 0.0017223322 0.0037533593 -2167.3337 0 2061300 -2167.3337 -2167.3337 8.3107377e-05 -5.6583604e-05 0.00032293789 -1.703215e-05 -2167.3337 0 2061320 -2167.3337 -2167.3337 4.644424e-05 4.7136632e-05 3.0114832e-05 6.2081256e-05 -2167.3337 0 Loop time of 1.492 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.1047333 -2167.33366459 -2167.33366459 Force two-norm initial, final = 24.5989 3.28618e-07 Force max component initial, final = 24.0771 2.32928e-07 Final line search alpha, max atom move = 1 2.32928e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93104 | 0.93104 | 0.93104 | 0.0 | 62.40 Neigh | 0.38644 | 0.38644 | 0.38644 | 0.0 | 25.90 Comm | 0.065397 | 0.065397 | 0.065397 | 0.0 | 4.38 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1081 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 474 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061320 -2168.9186 -2168.9186 -2133.1626 -748.36356 449.26443 -6100.3888 -2168.9186 0 2061400 -2169.1219 -2169.1219 -19.664189 42.964682 -86.440478 -15.516772 -2169.1219 0 2061500 -2169.1287 -2169.1287 -31.286696 -19.198907 -72.955899 -1.7052812 -2169.1287 0 2061600 -2169.1289 -2169.1289 -20.99777 36.832722 -46.978971 -52.84706 -2169.1289 0 2061700 -2169.1289 -2169.1289 5.003035 16.564404 -12.789534 11.234235 -2169.1289 0 2061800 -2169.1289 -2169.1289 -0.66029716 0.66197851 -0.1111669 -2.5317031 -2169.1289 0 2061900 -2169.1289 -2169.1289 0.16759774 0.12032817 0.34624008 0.036224991 -2169.1289 0 2062000 -2169.1289 -2169.1289 -0.013952023 0.024756123 -0.086351455 0.019739264 -2169.1289 0 2062100 -2169.1289 -2169.1289 0.0019967725 -0.095762189 0.032415478 0.069337028 -2169.1289 0 2062200 -2169.1289 -2169.1289 -9.3642133e-05 0.00024970174 -0.00022148537 -0.00030914277 -2169.1289 0 2062300 -2169.1289 -2169.1289 -0.00010397343 -0.00023298334 -6.0889872e-05 -1.8047092e-05 -2169.1289 0 2062400 -2169.1289 -2169.1289 1.3615638e-06 1.6612432e-06 1.4448576e-06 9.7859078e-07 -2169.1289 0 2062435 -2169.1289 -2169.1289 -3.8896331e-07 8.8160912e-07 -1.2533587e-06 -7.951403e-07 -2169.1289 0 Loop time of 1.75341 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.91857698 -2169.12889723 -2169.12889723 Force two-norm initial, final = 23.5399 6.48505e-09 Force max component initial, final = 22.872 4.69632e-09 Final line search alpha, max atom move = 1 4.69632e-09 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 64.15 Neigh | 0.42143 | 0.42143 | 0.42143 | 0.0 | 24.03 Comm | 0.075822 | 0.075822 | 0.075822 | 0.0 | 4.32 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.06 Other | | 0.1301 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48254 ave 48254 max 48254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48254 Ave neighs/atom = 415.983 Neighbor list builds = 515 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062435 -2170.5335 -2170.5335 -1916.1736 -1105.5859 676.00001 -5318.9348 -2170.5335 0 2062500 -2170.6845 -2170.6845 -0.75732319 141.87993 -141.02178 -3.1301185 -2170.6845 0 2062600 -2170.6904 -2170.6904 -17.081711 -66.184863 -66.692728 81.63246 -2170.6904 0 2062700 -2170.6909 -2170.6909 1.1642042 0.82581844 0.94266895 1.7241252 -2170.6909 0 2062800 -2170.6909 -2170.6909 -0.40825344 -7.441043 2.9740404 3.2422423 -2170.6909 0 2062900 -2170.6909 -2170.6909 -2.0504511 5.1095579 -2.0440298 -9.2168815 -2170.6909 0 2063000 -2170.6909 -2170.6909 0.67468633 0.93590436 0.33472421 0.75343042 -2170.6909 0 2063100 -2170.6909 -2170.6909 -0.026678403 -0.29688179 0.46823339 -0.25138681 -2170.6909 0 2063200 -2170.6909 -2170.6909 -0.091193964 -0.14896083 -0.045531473 -0.079089585 -2170.6909 0 2063300 -2170.6909 -2170.6909 -0.026676333 -0.046470536 -0.011553683 -0.02200478 -2170.6909 0 2063400 -2170.6909 -2170.6909 8.6053517e-05 0.00018807724 0.0007456745 -0.00067559119 -2170.6909 0 2063427 -2170.6909 -2170.6909 -1.7265767e-05 0.00040697615 -6.3851962e-05 -0.00039492149 -2170.6909 0 Loop time of 1.55988 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.53347998 -2170.69088507 -2170.69088507 Force two-norm initial, final = 20.8881 4.54722e-06 Force max component initial, final = 19.9306 1.52421e-06 Final line search alpha, max atom move = 1 1.52421e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 64.24 Neigh | 0.37176 | 0.37176 | 0.37176 | 0.0 | 23.83 Comm | 0.067885 | 0.067885 | 0.067885 | 0.0 | 4.35 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1171 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48336 ave 48336 max 48336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48336 Ave neighs/atom = 416.69 Neighbor list builds = 452 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063427 -2171.7312 -2171.7312 -1442.1024 -1510.1705 1018.4376 -3834.5742 -2171.7312 0 2063500 -2171.8084 -2171.8084 130.71883 5.1612444 203.82301 183.17223 -2171.8084 0 2063600 -2171.812 -2171.812 -0.38176322 16.864088 -18.056259 0.046881513 -2171.812 0 2063700 -2171.8123 -2171.8123 -1.2101591 2.6369411 -3.1318393 -3.135579 -2171.8123 0 2063800 -2171.8123 -2171.8123 1.249609 2.109406 0.43391103 1.2055099 -2171.8123 0 2063900 -2171.8123 -2171.8123 0.46969058 -1.0684629 1.1913173 1.2862174 -2171.8123 0 2064000 -2171.8123 -2171.8123 -0.9242098 -2.251171 -2.5277615 2.0063031 -2171.8123 0 2064100 -2171.8123 -2171.8123 -0.18055129 -0.16704609 0.64602762 -1.0206354 -2171.8123 0 2064200 -2171.8123 -2171.8123 -0.0087710591 -0.023883795 -0.046275617 0.043846235 -2171.8123 0 2064300 -2171.8123 -2171.8123 0.0088284468 0.0063670582 0.027212791 -0.0070945088 -2171.8123 0 2064400 -2171.8123 -2171.8123 0.01261527 0.0040699253 0.027588118 0.0061877662 -2171.8123 0 2064500 -2171.8123 -2171.8123 0.0090187122 0.011224141 0.0062681078 0.0095638876 -2171.8123 0 2064600 -2171.8123 -2171.8123 0.002124251 0.0021449749 0.0019170089 0.0023107691 -2171.8123 0 2064700 -2171.8123 -2171.8123 1.9262707e-05 3.265137e-05 1.6470367e-05 8.6663851e-06 -2171.8123 0 2064800 -2171.8123 -2171.8123 2.2692085e-07 2.7627277e-07 2.955451e-07 1.0894469e-07 -2171.8123 0 2064810 -2171.8123 -2171.8123 -7.2386968e-08 -3.632454e-08 1.3817632e-08 -1.94654e-07 -2171.8123 0 Loop time of 2.06353 on 1 procs for 1383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.73119766 -2171.81228331 -2171.81228331 Force two-norm initial, final = 16.1578 8.03656e-10 Force max component initial, final = 14.3615 7.29101e-10 Final line search alpha, max atom move = 1 7.29101e-10 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 67.80 Neigh | 0.41288 | 0.41288 | 0.41288 | 0.0 | 20.01 Comm | 0.08713 | 0.08713 | 0.08713 | 0.0 | 4.22 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.06 Other | | 0.1629 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48392 ave 48392 max 48392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48392 Ave neighs/atom = 417.172 Neighbor list builds = 502 Dangerous builds = 349 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064810 -2172.3338 -2172.3338 -683.40342 -1590.8361 1381.4694 -1840.8435 -2172.3338 0 2064900 -2172.3533 -2172.3533 28.334795 8.7350264 73.63344 2.6359187 -2172.3533 0 2065000 -2172.3535 -2172.3535 -2.0776242 3.338587 -8.3640941 -1.2073655 -2172.3535 0 2065100 -2172.3536 -2172.3536 1.1116373 7.5096249 -5.0027674 0.82805424 -2172.3536 0 2065200 -2172.3536 -2172.3536 -3.8509486 -3.2194776 -5.4238556 -2.9095128 -2172.3536 0 2065300 -2172.3536 -2172.3536 -0.0031175756 -0.0083996466 0.0077387905 -0.0086918707 -2172.3536 0 2065373 -2172.3536 -2172.3536 0.011049954 0.0029442754 0.052012303 -0.021806715 -2172.3536 0 Loop time of 0.928007 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.33380436 -2172.35355327 -2172.35355327 Force two-norm initial, final = 10.5706 0.000231113 Force max component initial, final = 6.89213 0.000194653 Final line search alpha, max atom move = 1 0.000194653 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56973 | 0.56973 | 0.56973 | 0.0 | 61.39 Neigh | 0.24956 | 0.24956 | 0.24956 | 0.0 | 26.89 Comm | 0.041441 | 0.041441 | 0.041441 | 0.0 | 4.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.05 Other | | 0.06668 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 304 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065373 -2172.3206 -2172.3206 42.649742 -1621.8822 1632.7458 117.08564 -2172.3206 0 2065400 -2172.3224 -2172.3224 -9.4594393 -12.931618 -8.7781888 -6.6685111 -2172.3224 0 2065500 -2172.3224 -2172.3224 -0.25148865 0.54033349 -1.1061106 -0.18868883 -2172.3224 0 2065600 -2172.3224 -2172.3224 -0.57912782 -0.7498062 0.17766757 -1.1652448 -2172.3224 0 2065700 -2172.3224 -2172.3224 -0.1089504 0.046982401 -0.14722364 -0.22660996 -2172.3224 0 2065800 -2172.3224 -2172.3224 -0.0046678349 0.017305808 -0.011673073 -0.019636239 -2172.3224 0 2065870 -2172.3224 -2172.3224 -0.0047508544 -0.033776975 0.00029434514 0.019230067 -2172.3224 0 Loop time of 0.689426 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 = -2172.32064468 -2172.32236352 -2172.32236352 Force two-norm initial, final = 8.6267 0.000202192 Force max component initial, final = 6.11208 0.000126478 Final line search alpha, max atom move = 1 0.000126478 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 73.38 Neigh | 0.097391 | 0.097391 | 0.097391 | 0.0 | 14.13 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 4.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.05791 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48530 ave 48530 max 48530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48530 Ave neighs/atom = 418.362 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065870 -2172.4196 -2172.4196 -126.99439 -22.669053 -17.314369 -340.99976 -2172.4196 0 2065900 -2172.4202 -2172.4202 -37.379532 11.538119 -93.117097 -30.559618 -2172.4202 0 2066000 -2172.4202 -2172.4202 -3.6096512 -2.4275445 -2.96928 -5.4321291 -2172.4202 0 2066100 -2172.4202 -2172.4202 0.89330175 1.3530677 0.71164574 0.61519181 -2172.4202 0 2066200 -2172.4202 -2172.4202 -0.083629685 -0.43290885 -0.60622224 0.78824203 -2172.4202 0 2066300 -2172.4202 -2172.4202 -0.018378528 0.0042887969 -0.038008366 -0.021416014 -2172.4202 0 2066400 -2172.4202 -2172.4202 0.028425516 0.038153056 0.038034635 0.0090888575 -2172.4202 0 2066500 -2172.4202 -2172.4202 -0.010075509 -0.031091798 0.0013194037 -0.00045413358 -2172.4202 0 2066511 -2172.4202 -2172.4202 0.0071877004 0.02067263 0.035977556 -0.035087085 -2172.4202 0 Loop time of 0.911602 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.41961871 -2172.42023683 -2172.42023683 Force two-norm initial, final = 1.3079 0.000213645 Force max component initial, final = 1.27652 0.000134676 Final line search alpha, max atom move = 1 0.000134676 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65237 | 0.65237 | 0.65237 | 0.0 | 71.56 Neigh | 0.14629 | 0.14629 | 0.14629 | 0.0 | 16.05 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 4.07 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.06 Other | | 0.07514 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 176 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066511 -2171.9665 -2171.9665 596.51036 -1526.4309 1742.4039 1573.558 -2171.9665 0 2066600 -2171.9803 -2171.9803 -99.802393 -123.47366 -75.472231 -100.46129 -2171.9803 0 2066700 -2171.9805 -2171.9805 8.7606416 16.756012 -3.2386528 12.764566 -2171.9805 0 2066800 -2171.9805 -2171.9805 0.64487597 4.0008719 -1.0099897 -1.0562543 -2171.9805 0 2066900 -2171.9805 -2171.9805 0.31206551 0.24641094 -0.021288125 0.71107373 -2171.9805 0 2067000 -2171.9805 -2171.9805 -0.1051004 -0.32135399 -0.23846291 0.2445157 -2171.9805 0 2067100 -2171.9805 -2171.9805 0.17373834 -0.35571262 0.36773153 0.50919613 -2171.9805 0 2067200 -2171.9805 -2171.9805 0.008325401 -0.088699154 0.090106813 0.023568544 -2171.9805 0 2067278 -2171.9805 -2171.9805 -0.0018482034 0.027339126 -0.10248404 0.069600306 -2171.9805 0 Loop time of 1.16137 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.96651459 -2171.98050939 -2171.98050939 Force two-norm initial, final = 10.5534 0.000546569 Force max component initial, final = 6.52246 0.000383594 Final line search alpha, max atom move = 1 0.000383594 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.777 | 0.777 | 0.777 | 0.0 | 66.90 Neigh | 0.24404 | 0.24404 | 0.24404 | 0.0 | 21.01 Comm | 0.04919 | 0.04919 | 0.04919 | 0.0 | 4.24 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.09028 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 294 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067278 -2171.2727 -2171.2727 974.59478 -1254.2482 1673.0667 2504.9658 -2171.2727 0 2067300 -2171.3002 -2171.3002 -155.96627 -252.42639 -244.77486 29.302441 -2171.3002 0 2067400 -2171.3034 -2171.3034 11.601217 83.173548 -9.1388229 -39.231074 -2171.3034 0 2067500 -2171.3039 -2171.3039 8.1264561 3.196144 13.108483 8.0747415 -2171.3039 0 2067600 -2171.3039 -2171.3039 -3.3082045 3.2046919 -5.4589292 -7.6703762 -2171.3039 0 2067700 -2171.304 -2171.304 -2.5175258 -0.36301635 0.18631033 -7.3758714 -2171.304 0 2067800 -2171.304 -2171.304 -0.16720365 -0.13973639 -0.15128153 -0.21059302 -2171.304 0 2067900 -2171.304 -2171.304 -0.005642932 0.056026012 -0.031401247 -0.041553561 -2171.304 0 2068000 -2171.304 -2171.304 -0.038820778 -0.01683347 -0.025472357 -0.074156506 -2171.304 0 2068100 -2171.304 -2171.304 0.00061003128 0.0016115677 -0.0010556872 0.0012742134 -2171.304 0 2068200 -2171.304 -2171.304 0.00084754608 -0.00046214781 -9.7075797e-05 0.0031018618 -2171.304 0 2068253 -2171.304 -2171.304 1.7598659e-06 1.754535e-05 -2.2422342e-06 -1.0023518e-05 -2171.304 0 Loop time of 1.54068 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.2727429 -2171.30396164 -2171.30396164 Force two-norm initial, final = 12.3641 8.78097e-08 Force max component initial, final = 9.37817 6.57144e-08 Final line search alpha, max atom move = 1 6.57144e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98988 | 0.98988 | 0.98988 | 0.0 | 64.25 Neigh | 0.36798 | 0.36798 | 0.36798 | 0.0 | 23.88 Comm | 0.066482 | 0.066482 | 0.066482 | 0.0 | 4.32 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1153 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48425 ave 48425 max 48425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48425 Ave neighs/atom = 417.457 Neighbor list builds = 442 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068253 -2170.5259 -2170.5259 1125.2098 -1021.7414 1519.2285 2878.1423 -2170.5259 0 2068300 -2170.5621 -2170.5621 -43.139496 -18.946737 -74.349995 -36.121757 -2170.5621 0 2068400 -2170.5637 -2170.5637 1.1227221 102.53735 -200.10128 100.9321 -2170.5637 0 2068500 -2170.564 -2170.564 1.130002 0.33759955 1.3780143 1.6743921 -2170.564 0 2068600 -2170.564 -2170.564 -4.1414557 -8.1840389 -1.9541919 -2.2861362 -2170.564 0 2068700 -2170.564 -2170.564 -1.4510168 1.9933539 -0.43370954 -5.9126948 -2170.564 0 2068800 -2170.564 -2170.564 0.072523286 0.04516545 0.090088319 0.082316088 -2170.564 0 2068900 -2170.564 -2170.564 0.041923192 -0.032665846 0.096385653 0.06204977 -2170.564 0 2069000 -2170.564 -2170.564 -0.00070218128 0.0055038052 -0.003138188 -0.004472161 -2170.564 0 2069100 -2170.564 -2170.564 -0.0052906022 -0.016606028 0.0012752789 -0.00054105722 -2170.564 0 2069200 -2170.564 -2170.564 0.0036690599 0.0042488338 0.006084189 0.00067415681 -2170.564 0 2069300 -2170.564 -2170.564 -6.8082731e-05 -0.00010421289 -5.1731528e-05 -4.8303774e-05 -2170.564 0 2069313 -2170.564 -2170.564 -2.4339408e-05 -0.00075409826 0.00048201097 0.00019906907 -2170.564 0 Loop time of 1.90393 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.52592653 -2170.5639658 -2170.5639658 Force two-norm initial, final = 12.9466 3.43894e-06 Force max component initial, final = 10.7775 2.82492e-06 Final line search alpha, max atom move = 1 2.82492e-06 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 56.26 Neigh | 0.64692 | 0.64692 | 0.64692 | 0.0 | 33.98 Comm | 0.062117 | 0.062117 | 0.062117 | 0.0 | 3.26 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1226 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48345 ave 48345 max 48345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48345 Ave neighs/atom = 416.767 Neighbor list builds = 322 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069313 -2169.845 -2169.845 990.34333 -833.59759 1234.7111 2569.9165 -2169.845 0 2069400 -2169.8762 -2169.8762 -8.5813642 -4.22557 -10.157758 -11.360764 -2169.8762 0 2069500 -2169.877 -2169.877 33.720027 11.242871 -12.546751 102.46396 -2169.877 0 2069600 -2169.877 -2169.877 1.0902742 0.49821311 -2.7772997 5.5499091 -2169.877 0 2069700 -2169.877 -2169.877 -0.10786663 -1.2397012 -2.1550576 3.0711589 -2169.877 0 2069800 -2169.877 -2169.877 0.31383572 0.99928721 -0.66471392 0.60693386 -2169.877 0 2069900 -2169.877 -2169.877 -0.13011504 -0.0052883895 -0.27971615 -0.10534057 -2169.877 0 2070000 -2169.877 -2169.877 0.12204528 -0.014472527 0.24741037 0.13319799 -2169.877 0 2070100 -2169.877 -2169.877 -0.03518098 -0.009597482 -0.041405004 -0.054540455 -2169.877 0 2070200 -2169.877 -2169.877 -0.0011243007 -0.067438436 0.019634064 0.04443147 -2169.877 0 2070300 -2169.877 -2169.877 -0.014341909 -0.027177117 -0.0075928924 -0.0082557185 -2169.877 0 2070357 -2169.877 -2169.877 0.0062252196 0.0077069729 0.0036192197 0.0073494662 -2169.877 0 Loop time of 1.56437 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.84500065 -2169.87698807 -2169.87698807 Force two-norm initial, final = 11.2963 4.83935e-05 Force max component initial, final = 9.62557 2.88758e-05 Final line search alpha, max atom move = 1 2.88758e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 67.30 Neigh | 0.3236 | 0.3236 | 0.3236 | 0.0 | 20.69 Comm | 0.065786 | 0.065786 | 0.065786 | 0.0 | 4.21 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.1211 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 392 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2070357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070357 -2169.2921 -2169.2921 825.49575 -607.15876 942.88011 2140.7659 -2169.2921 0 2070400 -2169.3125 -2169.3125 -13.006911 -10.33344 -26.073493 -2.6137997 -2169.3125 0 2070500 -2169.3138 -2169.3138 -0.6208524 -2.3889844 -6.0881582 6.6145854 -2169.3138 0 2070600 -2169.3138 -2169.3138 -0.49464634 -0.50727476 0.58376182 -1.5604261 -2169.3138 0 2070700 -2169.3139 -2169.3139 -0.046885375 -0.0072597363 0.55142408 -0.68482047 -2169.3139 0 2070800 -2169.3139 -2169.3139 -0.74328266 -0.97087488 -0.11160167 -1.1473714 -2169.3139 0 2070900 -2169.3139 -2169.3139 0.01500898 -0.064103114 0.041825286 0.067304769 -2169.3139 0 2071000 -2169.3139 -2169.3139 -0.0044392846 -0.010889081 0.0059692454 -0.0083980182 -2169.3139 0 2071100 -2169.3139 -2169.3139 -0.0070733881 -0.0036156457 -0.0065018978 -0.011102621 -2169.3139 0 2071125 -2169.3139 -2169.3139 0.00030518272 0.00015729179 0.00054470549 0.0002135509 -2169.3139 0 Loop time of 1.17211 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.29212425 -2169.31385248 -2169.31385248 Force two-norm initial, final = 9.19365 2.33255e-06 Force max component initial, final = 8.01991 2.0409e-06 Final line search alpha, max atom move = 1 2.0409e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77538 | 0.77538 | 0.77538 | 0.0 | 66.15 Neigh | 0.25529 | 0.25529 | 0.25529 | 0.0 | 21.78 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 4.27 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.0905 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48385 ave 48385 max 48385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48385 Ave neighs/atom = 417.112 Neighbor list builds = 306 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071125 -2168.903 -2168.903 573.82079 -389.38464 611.18905 1499.658 -2168.903 0 2071200 -2168.9133 -2168.9133 -17.543053 -1.5531035 -43.334324 -7.7417325 -2168.9133 0 2071300 -2168.9139 -2168.9139 -27.564494 -9.9902198 -50.14274 -22.560521 -2168.9139 0 2071400 -2168.9139 -2168.9139 -1.2816321 2.1505027 -5.8073264 -0.18807263 -2168.9139 0 2071500 -2168.9139 -2168.9139 0.095016 -1.2348366 0.26385039 1.2560342 -2168.9139 0 2071600 -2168.9139 -2168.9139 0.19737412 1.2963517 -1.9650851 1.2608557 -2168.9139 0 2071700 -2168.9139 -2168.9139 -0.0015176503 0.0028025996 0.0037980109 -0.011153561 -2168.9139 0 2071800 -2168.9139 -2168.9139 0.00035010952 0.00052525774 -0.00028575471 0.00081082553 -2168.9139 0 2071900 -2168.9139 -2168.9139 3.1242325e-07 -2.9772372e-06 -3.007162e-08 3.9445785e-06 -2168.9139 0 2071970 -2168.9139 -2168.9139 -8.8724826e-07 -1.3455995e-06 1.0547808e-07 -1.4216234e-06 -2168.9139 0 Loop time of 1.30787 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.90302984 -2168.91392244 -2168.91392244 Force two-norm initial, final = 6.34162 7.44307e-09 Force max component initial, final = 5.61917 5.32667e-09 Final line search alpha, max atom move = 1 5.32667e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85399 | 0.85399 | 0.85399 | 0.0 | 65.30 Neigh | 0.29705 | 0.29705 | 0.29705 | 0.0 | 22.71 Comm | 0.056266 | 0.056266 | 0.056266 | 0.0 | 4.30 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.09963 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48353 ave 48353 max 48353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48353 Ave neighs/atom = 416.836 Neighbor list builds = 354 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071970 -2168.6959 -2168.6959 303.2915 -209.50612 317.76885 801.61177 -2168.6959 0 2072000 -2168.6987 -2168.6987 12.885529 -6.1221295 35.30629 9.4724261 -2168.6987 0 2072100 -2168.699 -2168.699 0.72799494 -1.2675549 3.3864597 0.065080072 -2168.699 0 2072200 -2168.699 -2168.699 0.0072979882 -2.9786175 2.6982984 0.30221311 -2168.699 0 2072300 -2168.699 -2168.699 0.54547213 0.40206719 0.0783086 1.1560406 -2168.699 0 2072400 -2168.699 -2168.699 -0.19686013 -0.21974807 0.12188802 -0.49272033 -2168.699 0 2072500 -2168.699 -2168.699 0.035628703 0.028379622 0.043364002 0.035142484 -2168.699 0 2072600 -2168.699 -2168.699 0.0026229875 0.0037691896 0.0027465151 0.0013532579 -2168.699 0 2072700 -2168.699 -2168.699 0.0059367043 0.0059574547 0.0081956804 0.0036569778 -2168.699 0 2072800 -2168.699 -2168.699 -4.192434e-05 0.00037358365 0.00041647081 -0.00091582747 -2168.699 0 2072858 -2168.699 -2168.699 -2.2188183e-07 -1.0106552e-06 -5.1845888e-07 8.6346862e-07 -2168.699 0 Loop time of 1.21703 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.69587199 -2168.69904984 -2168.69904984 Force two-norm initial, final = 3.37999 1.34826e-08 Force max component initial, final = 3.004 3.78773e-09 Final line search alpha, max atom move = 1 3.78773e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89961 | 0.89961 | 0.89961 | 0.0 | 73.92 Neigh | 0.16356 | 0.16356 | 0.16356 | 0.0 | 13.44 Comm | 0.048745 | 0.048745 | 0.048745 | 0.0 | 4.01 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.1041 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48369 ave 48369 max 48369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48369 Ave neighs/atom = 416.974 Neighbor list builds = 196 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072858 -2168.6771 -2168.6771 15.47646 -59.042628 26.985519 78.486489 -2168.6771 0 2072900 -2168.6771 -2168.6771 -2.7790337 -9.232746 -4.5349297 5.4305747 -2168.6771 0 2073000 -2168.6771 -2168.6771 1.7687938 -0.060368262 5.648848 -0.28209848 -2168.6771 0 2073063 -2168.6771 -2168.6771 -0.021150424 -0.13589004 0.069650302 0.0027884607 -2168.6771 0 Loop time of 0.350819 on 1 procs for 205 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 = -2168.67711057 -2168.67714922 -2168.67714922 Force two-norm initial, final = 0.387907 0.000596714 Force max component initial, final = 0.294145 0.000509283 Final line search alpha, max atom move = 1 0.000509283 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20918 | 0.20918 | 0.20918 | 0.0 | 59.63 Neigh | 0.10263 | 0.10263 | 0.10263 | 0.0 | 29.25 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 4.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Other | | 0.02414 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48414 ave 48414 max 48414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48414 Ave neighs/atom = 417.362 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073063 -2168.8465 -2168.8465 -229.80837 156.9232 -236.96962 -609.37869 -2168.8465 0 2073100 -2168.8482 -2168.8482 23.135911 -33.562731 73.856771 29.113693 -2168.8482 0 2073200 -2168.8483 -2168.8483 27.673058 16.989012 46.003938 20.026225 -2168.8483 0 2073300 -2168.8483 -2168.8483 -1.2258947 -1.364849 0.4358735 -2.7487084 -2168.8483 0 2073400 -2168.8483 -2168.8483 0.66509259 1.2928343 0.22598821 0.47645525 -2168.8483 0 2073500 -2168.8483 -2168.8483 -0.026803816 -0.085935701 0.17383983 -0.16831557 -2168.8483 0 2073600 -2168.8483 -2168.8483 0.013749135 0.082376044 0.0025764268 -0.043705065 -2168.8483 0 2073700 -2168.8483 -2168.8483 0.041675193 0.069629155 0.052053853 0.0033425719 -2168.8483 0 2073745 -2168.8483 -2168.8483 -0.028496995 0.061576534 -0.022263594 -0.12480392 -2168.8483 0 Loop time of 1.04433 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.84647816 -2168.84833497 -2168.84833497 Force two-norm initial, final = 2.56028 0.000583448 Force max component initial, final = 2.28379 0.000467735 Final line search alpha, max atom move = 1 0.000467735 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69417 | 0.69417 | 0.69417 | 0.0 | 66.47 Neigh | 0.22083 | 0.22083 | 0.22083 | 0.0 | 21.15 Comm | 0.044175 | 0.044175 | 0.044175 | 0.0 | 4.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.08442 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48494 ave 48494 max 48494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48494 Ave neighs/atom = 418.052 Neighbor list builds = 262 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073745 -2169.199 -2169.199 -497.10866 331.24066 -518.63764 -1303.929 -2169.199 0 2073800 -2169.207 -2169.207 -35.560588 -63.469134 -11.142156 -32.070473 -2169.207 0 2073900 -2169.2074 -2169.2074 -17.35098 -15.350227 -47.803313 11.100601 -2169.2074 0 2074000 -2169.2074 -2169.2074 -0.39044761 -0.12531436 0.14878815 -1.1948166 -2169.2074 0 2074100 -2169.2074 -2169.2074 0.2725 -0.064421174 0.17362543 0.70829576 -2169.2074 0 2074200 -2169.2074 -2169.2074 0.062960866 0.1748865 -0.068550756 0.082546859 -2169.2074 0 2074300 -2169.2074 -2169.2074 0.064946659 0.18143152 0.059449235 -0.046040777 -2169.2074 0 2074400 -2169.2074 -2169.2074 0.040527189 0.037346635 0.11758528 -0.033350353 -2169.2074 0 2074500 -2169.2074 -2169.2074 -0.0048677482 0.0078997215 -0.0066636556 -0.01583931 -2169.2074 0 2074528 -2169.2074 -2169.2074 0.0029629058 0.0011107874 0.0057930824 0.0019848477 -2169.2074 0 Loop time of 1.17844 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.19903543 -2169.20739226 -2169.20739226 Force two-norm initial, final = 5.48586 2.33458e-05 Force max component initial, final = 4.88651 2.17076e-05 Final line search alpha, max atom move = 1 2.17076e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.795 | 0.795 | 0.795 | 0.0 | 67.46 Neigh | 0.2413 | 0.2413 | 0.2413 | 0.0 | 20.48 Comm | 0.049543 | 0.049543 | 0.049543 | 0.0 | 4.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.09173 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48446 ave 48446 max 48446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48446 Ave neighs/atom = 417.638 Neighbor list builds = 286 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074528 -2169.7206 -2169.7206 -688.32712 542.21744 -768.41235 -1838.7865 -2169.7206 0 2074600 -2169.7379 -2169.7379 8.3445285 -1.1083553 11.65678 14.485161 -2169.7379 0 2074700 -2169.7382 -2169.7382 -33.129131 -27.242865 -39.735845 -32.408684 -2169.7382 0 2074800 -2169.7383 -2169.7383 -2.5693223 -3.541197 -4.3960164 0.2292466 -2169.7383 0 2074900 -2169.7383 -2169.7383 0.46819379 2.5714829 -0.86727208 -0.29962945 -2169.7383 0 2075000 -2169.7383 -2169.7383 -0.084938785 -0.079178353 -0.11366183 -0.061976173 -2169.7383 0 2075030 -2169.7383 -2169.7383 -0.010452587 -0.14197977 0.022923828 0.087698184 -2169.7383 0 Loop time of 0.86866 on 1 procs for 502 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 = -2169.72059897 -2169.73830415 -2169.73830415 Force two-norm initial, final = 7.86139 0.000721593 Force max component initial, final = 6.89009 0.000531887 Final line search alpha, max atom move = 1 0.000531887 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50838 | 0.50838 | 0.50838 | 0.0 | 58.52 Neigh | 0.26091 | 0.26091 | 0.26091 | 0.0 | 30.04 Comm | 0.039498 | 0.039498 | 0.039498 | 0.0 | 4.55 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.05 Other | | 0.0593 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48502 ave 48502 max 48502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48502 Ave neighs/atom = 418.121 Neighbor list builds = 312 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075030 -2170.3775 -2170.3775 -865.34582 713.98706 -1024.2224 -2285.8022 -2170.3775 0 2075100 -2170.4046 -2170.4046 -3.1933432 -23.684539 5.1550847 8.9494243 -2170.4046 0 2075200 -2170.4054 -2170.4054 -2.0624436 3.2838568 -3.8602579 -5.6109298 -2170.4054 0 2075300 -2170.4054 -2170.4054 -0.37837006 -0.46059905 -0.56218978 -0.11232134 -2170.4054 0 2075400 -2170.4054 -2170.4054 -1.1061911 -3.6425974 3.4972544 -3.1732301 -2170.4054 0 2075500 -2170.4054 -2170.4054 5.0224315 5.263044 4.8180944 4.9861562 -2170.4054 0 2075573 -2170.4054 -2170.4054 -0.0091024109 -0.028259634 -0.0029670865 0.0039194879 -2170.4054 0 Loop time of 0.909173 on 1 procs for 543 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 = -2170.37752996 -2170.40540393 -2170.40540393 Force two-norm initial, final = 9.909 0.000116596 Force max component initial, final = 8.5637 0.000105841 Final line search alpha, max atom move = 1 0.000105841 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55144 | 0.55144 | 0.55144 | 0.0 | 60.65 Neigh | 0.25362 | 0.25362 | 0.25362 | 0.0 | 27.90 Comm | 0.03989 | 0.03989 | 0.03989 | 0.0 | 4.39 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.05 Other | | 0.06365 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48510 ave 48510 max 48510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48510 Ave neighs/atom = 418.19 Neighbor list builds = 302 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075573 -2171.1122 -2171.1122 -987.88796 903.30533 -1267.4453 -2599.5239 -2171.1122 0 2075600 -2171.1433 -2171.1433 -73.31276 -135.724 -104.82745 20.613167 -2171.1433 0 2075700 -2171.1468 -2171.1468 -42.758432 -52.926565 -60.543014 -14.805717 -2171.1468 0 2075800 -2171.1471 -2171.1471 -3.7287704 -6.2145867 0.82151026 -5.7932348 -2171.1471 0 2075900 -2171.1472 -2171.1472 9.1197448 6.8282758 14.444386 6.0865729 -2171.1472 0 2076000 -2171.1472 -2171.1472 -0.30476948 -1.1653704 -0.94743998 1.1985019 -2171.1472 0 2076100 -2171.1472 -2171.1472 0.023599165 0.023570831 0.036479527 0.010747136 -2171.1472 0 2076200 -2171.1472 -2171.1472 -0.043726435 -0.046393628 -0.034498428 -0.050287249 -2171.1472 0 2076300 -2171.1472 -2171.1472 -0.020632636 -0.04100915 0.052852452 -0.073741209 -2171.1472 0 2076400 -2171.1472 -2171.1472 -0.00011055144 -0.00021211622 -0.0027152187 0.0025956806 -2171.1472 0 2076500 -2171.1472 -2171.1472 0.0006317148 -0.00037025263 0.00082064155 0.0014447555 -2171.1472 0 2076565 -2171.1472 -2171.1472 6.2161887e-06 1.9656733e-05 -0.00023560358 0.00023459541 -2171.1472 0 Loop time of 1.54807 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.11221077 -2171.14716209 -2171.14716209 Force two-norm initial, final = 11.5083 1.25224e-06 Force max component initial, final = 9.73706 8.82385e-07 Final line search alpha, max atom move = 1 8.82385e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 65.13 Neigh | 0.35559 | 0.35559 | 0.35559 | 0.0 | 22.97 Comm | 0.066149 | 0.066149 | 0.066149 | 0.0 | 4.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.06 Other | | 0.117 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 422 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076565 -2171.8273 -2171.8273 -915.46673 1127.9877 -1479.9834 -2394.4044 -2171.8273 0 2076600 -2171.8556 -2171.8556 -519.39814 -441.79392 -596.71658 -519.6839 -2171.8556 0 2076700 -2171.8591 -2171.8591 -63.575556 -70.334419 20.275323 -140.66757 -2171.8591 0 2076800 -2171.8592 -2171.8592 1.5043568 0.56796097 2.4273185 1.5177907 -2171.8592 0 2076900 -2171.8592 -2171.8592 0.30852758 0.23065714 0.33284288 0.36208273 -2171.8592 0 2077000 -2171.8592 -2171.8592 0.10636666 -1.2946907 0.5622334 1.0515573 -2171.8592 0 2077100 -2171.8592 -2171.8592 -0.0059718703 -0.0086100855 -0.0065508739 -0.0027546515 -2171.8592 0 2077200 -2171.8592 -2171.8592 -0.0099601539 -0.0073152906 0.0048502194 -0.027415391 -2171.8592 0 2077298 -2171.8592 -2171.8592 -1.4353923e-05 -2.1427652e-05 -9.409214e-06 -1.2224904e-05 -2171.8592 0 Loop time of 1.16394 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.82726436 -2171.85917769 -2171.85917769 Force two-norm initial, final = 11.5026 3.22721e-07 Force max component initial, final = 8.96669 8.02101e-08 Final line search alpha, max atom move = 1 8.02101e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74453 | 0.74453 | 0.74453 | 0.0 | 63.97 Neigh | 0.28168 | 0.28168 | 0.28168 | 0.0 | 24.20 Comm | 0.050325 | 0.050325 | 0.050325 | 0.0 | 4.32 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.0866 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48526 ave 48526 max 48526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48526 Ave neighs/atom = 418.328 Neighbor list builds = 334 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077298 -2172.3654 -2172.3654 -668.28211 1382.6302 -1620.3171 -1767.1594 -2172.3654 0 2077300 -2172.3675 -2172.3675 -202.96373 -183.73335 -287.09125 -138.0666 -2172.3675 0 2077400 -2172.3829 -2172.3829 67.921008 117.72595 145.93463 -59.897553 -2172.3829 0 2077500 -2172.3836 -2172.3836 -1.724552 -21.993928 -16.939548 33.759819 -2172.3836 0 2077600 -2172.3836 -2172.3836 -7.150157 2.3117425 -25.953913 2.1916996 -2172.3836 0 2077700 -2172.3836 -2172.3836 -0.19570397 -0.11245499 -0.58206754 0.10741063 -2172.3836 0 2077800 -2172.3836 -2172.3836 -0.092860677 -0.41562848 0.037238717 0.099807734 -2172.3836 0 2077900 -2172.3836 -2172.3836 -0.14186141 -0.12548904 -0.13871885 -0.16137633 -2172.3836 0 2078000 -2172.3836 -2172.3836 0.001199627 0.0004783441 0.00035077945 0.0027697574 -2172.3836 0 2078100 -2172.3836 -2172.3836 -0.00099020474 -0.00040631423 -0.0019686232 -0.0005956768 -2172.3836 0 2078130 -2172.3836 -2172.3836 -3.5058107e-05 4.9961805e-05 -9.1891169e-05 -6.3244957e-05 -2172.3836 0 Loop time of 1.34845 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.36539644 -2172.38363076 -2172.38363076 Force two-norm initial, final = 10.4512 6.38801e-07 Force max component initial, final = 6.61637 3.4407e-07 Final line search alpha, max atom move = 1 3.4407e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84717 | 0.84717 | 0.84717 | 0.0 | 62.83 Neigh | 0.34305 | 0.34305 | 0.34305 | 0.0 | 25.44 Comm | 0.058793 | 0.058793 | 0.058793 | 0.0 | 4.36 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.09847 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48590 ave 48590 max 48590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48590 Ave neighs/atom = 418.879 Neighbor list builds = 406 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078130 -2172.5231 -2172.5231 -182.74483 1594.3065 -1657.649 -484.89203 -2172.5231 0 2078200 -2172.526 -2172.526 -12.972548 -16.675433 -18.748361 -3.4938518 -2172.526 0 2078300 -2172.526 -2172.526 -0.98011715 -0.47074703 -1.2387093 -1.2308951 -2172.526 0 2078400 -2172.526 -2172.526 0.092007267 0.24594836 0.28990245 -0.25982902 -2172.526 0 2078500 -2172.526 -2172.526 0.0083091621 0.39294597 -1.0541035 0.68608497 -2172.526 0 2078600 -2172.526 -2172.526 0.17956945 0.34209651 0.30496196 -0.10835012 -2172.526 0 2078700 -2172.526 -2172.526 0.081765178 0.11515911 0.1708243 -0.040687877 -2172.526 0 2078800 -2172.526 -2172.526 0.077670281 0.1564004 0.042193484 0.034416957 -2172.526 0 2078900 -2172.526 -2172.526 0.01867053 0.02099942 0.01253992 0.02247225 -2172.526 0 2079000 -2172.526 -2172.526 0.00031720155 0.0015691669 -0.00076531597 0.00014775375 -2172.526 0 2079100 -2172.526 -2172.526 0.00043170358 2.3223947e-05 0.00084636126 0.00042552553 -2172.526 0 2079200 -2172.526 -2172.526 -0.00010892075 -9.5642369e-05 -2.216219e-05 -0.00020895769 -2172.526 0 2079300 -2172.526 -2172.526 2.2483116e-07 4.2170254e-07 1.6102943e-07 9.1761508e-08 -2172.526 0 2079374 -2172.526 -2172.526 -2.3471859e-09 1.0250868e-08 7.6148797e-11 -1.7368575e-08 -2172.526 0 Loop time of 1.62607 on 1 procs for 1244 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.52310734 -2172.52602697 -2172.52602697 Force two-norm initial, final = 8.80704 1.04394e-10 Force max component initial, final = 6.20544 6.50205e-11 Final line search alpha, max atom move = 1 6.50205e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 77.88 Neigh | 0.15036 | 0.15036 | 0.15036 | 0.0 | 9.25 Comm | 0.062641 | 0.062641 | 0.062641 | 0.0 | 3.85 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.07 Other | | 0.1453 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48614 ave 48614 max 48614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48614 Ave neighs/atom = 419.086 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079374 -2172.1073 -2172.1073 545.77696 1723.019 -1550.4073 1464.7191 -2172.1073 0 2079400 -2172.1184 -2172.1184 23.756828 1.2743124 24.063076 45.933097 -2172.1184 0 2079500 -2172.1196 -2172.1196 4.6729022 5.4852946 4.8939557 3.6394562 -2172.1196 0 2079600 -2172.1197 -2172.1197 -0.70622922 3.9495927 -3.3808096 -2.6874707 -2172.1197 0 2079700 -2172.1197 -2172.1197 4.6768904 8.8248926 4.9757661 0.23001256 -2172.1197 0 2079800 -2172.1197 -2172.1197 -0.084157223 -0.029051829 -0.26685187 0.043432033 -2172.1197 0 2079900 -2172.1197 -2172.1197 -0.30292376 -0.031033034 -0.61249274 -0.2652455 -2172.1197 0 2080000 -2172.1197 -2172.1197 0.040695795 0.14624642 0.038602732 -0.062761766 -2172.1197 0 2080100 -2172.1197 -2172.1197 0.24218331 0.12827752 -0.022811752 0.62108415 -2172.1197 0 2080118 -2172.1197 -2172.1197 -0.060685065 -0.05839796 -0.055163383 -0.068493852 -2172.1197 0 Loop time of 1.45354 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.10725767 -2172.11966906 -2172.11966906 Force two-norm initial, final = 10.3264 0.00041441 Force max component initial, final = 6.4499 0.000256387 Final line search alpha, max atom move = 1 0.000256387 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 68.94 Neigh | 0.30969 | 0.30969 | 0.30969 | 0.0 | 21.31 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 3.64 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.05 Other | | 0.08805 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 368 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080118 -2171.0467 -2171.0467 1405.4249 1710.8916 -1294.2862 3799.6693 -2171.0467 0 2080200 -2171.1155 -2171.1155 -211.85813 -27.001977 -380.74444 -227.82797 -2171.1155 0 2080300 -2171.1166 -2171.1166 -38.999668 -33.446507 -33.488327 -50.064169 -2171.1166 0 2080400 -2171.1166 -2171.1166 0.45262415 28.171288 -25.545027 -1.2683886 -2171.1166 0 2080500 -2171.1167 -2171.1167 -1.6914339 -0.11748948 -2.9358933 -2.020919 -2171.1167 0 2080600 -2171.1167 -2171.1167 0.90450776 1.5607531 0.40216934 0.75060086 -2171.1167 0 2080700 -2171.1167 -2171.1167 0.61633479 1.9925842 0.91312238 -1.0567022 -2171.1167 0 2080800 -2171.1167 -2171.1167 -0.073308004 -0.14579808 -0.051080641 -0.023045293 -2171.1167 0 2080894 -2171.1167 -2171.1167 9.7186879e-05 0.00015070664 -0.0017218413 0.0018626953 -2171.1167 0 Loop time of 1.24432 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.04673136 -2171.11665437 -2171.11665437 Force two-norm initial, final = 16.5969 9.84326e-06 Force max component initial, final = 14.2252 6.97289e-06 Final line search alpha, max atom move = 1 6.97289e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78768 | 0.78768 | 0.78768 | 0.0 | 63.30 Neigh | 0.30924 | 0.30924 | 0.30924 | 0.0 | 24.85 Comm | 0.054477 | 0.054477 | 0.054477 | 0.0 | 4.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.09207 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48518 ave 48518 max 48518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48518 Ave neighs/atom = 418.259 Neighbor list builds = 368 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080894 -2169.4656 -2169.4656 2154.2577 1469.1405 -977.75156 5971.3843 -2169.4656 0 2080900 -2169.5741 -2169.5741 -880.86345 -993.33625 -2651.3641 1002.11 -2169.5741 0 2081000 -2169.625 -2169.625 19.071248 78.812491 -43.95782 22.359073 -2169.625 0 2081100 -2169.6255 -2169.6255 -0.34811749 -8.9162182 2.2043245 5.6675412 -2169.6255 0 2081200 -2169.6256 -2169.6256 5.5311799 6.9648394 3.9787826 5.6499176 -2169.6256 0 2081300 -2169.6256 -2169.6256 -0.62716611 -0.60372406 -0.9976675 -0.28010677 -2169.6256 0 2081400 -2169.6256 -2169.6256 0.81100839 1.2099926 1.5038277 -0.28079521 -2169.6256 0 2081500 -2169.6256 -2169.6256 0.3287767 0.39914931 0.1778358 0.409345 -2169.6256 0 2081600 -2169.6256 -2169.6256 0.010488743 0.010263121 0.010414272 0.010788834 -2169.6256 0 2081700 -2169.6256 -2169.6256 -5.2427433e-07 2.8649441e-06 -6.5133879e-06 2.0756208e-06 -2169.6256 0 2081770 -2169.6256 -2169.6256 2.1505345e-07 1.1086687e-07 8.671837e-08 4.475751e-07 -2169.6256 0 Loop time of 1.44973 on 1 procs for 876 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.46560324 -2169.62558467 -2169.62558467 Force two-norm initial, final = 23.7606 1.8267e-09 Force max component initial, final = 22.3621 1.6759e-09 Final line search alpha, max atom move = 1 1.6759e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88664 | 0.88664 | 0.88664 | 0.0 | 61.16 Neigh | 0.39599 | 0.39599 | 0.39599 | 0.0 | 27.32 Comm | 0.063535 | 0.063535 | 0.063535 | 0.0 | 4.38 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1026 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 474 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081770 -2167.6132 -2167.6132 2644.0376 1105.5773 -661.30553 7487.8411 -2167.6132 0 2081800 -2167.83 -2167.83 -1718.8553 -1379.0714 -1418.7232 -2358.7712 -2167.83 0 2081900 -2167.8485 -2167.8485 40.853001 -105.16749 150.86924 76.857251 -2167.8485 0 2082000 -2167.85 -2167.85 -4.13459 -0.40478838 -4.9431897 -7.0557919 -2167.85 0 2082100 -2167.8502 -2167.8502 2.3365798 4.1242374 3.5510003 -0.66549824 -2167.8502 0 2082200 -2167.8502 -2167.8502 -0.32960572 6.408141 -0.75099565 -6.6459625 -2167.8502 0 2082300 -2167.8502 -2167.8502 -0.13428842 0.26158195 -0.1148528 -0.54959441 -2167.8502 0 2082400 -2167.8502 -2167.8502 0.54652229 -0.59993852 0.92270013 1.3168053 -2167.8502 0 2082500 -2167.8502 -2167.8502 0.0058492975 0.025440634 0.013639576 -0.021532318 -2167.8502 0 2082600 -2167.8502 -2167.8502 -0.0032587151 -0.0090076625 -5.0368743e-05 -0.00071811387 -2167.8502 0 2082700 -2167.8502 -2167.8502 -5.2325507e-06 -0.00030643604 -4.6199886e-05 0.00033693828 -2167.8502 0 2082800 -2167.8502 -2167.8502 -3.5754724e-05 -1.9561666e-05 -4.1052205e-05 -4.66503e-05 -2167.8502 0 2082900 -2167.8502 -2167.8502 -3.4096249e-08 5.1584453e-08 -1.5575405e-07 1.8808481e-09 -2167.8502 0 2082941 -2167.8502 -2167.8502 -1.9425287e-08 -1.9818585e-08 -3.5623207e-08 -2.8340687e-09 -2167.8502 0 Loop time of 1.83493 on 1 procs for 1171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.61321493 -2167.85020746 -2167.85020746 Force two-norm initial, final = 29.0199 1.75253e-10 Force max component initial, final = 28.0536 1.33546e-10 Final line search alpha, max atom move = 1 1.33546e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 65.17 Neigh | 0.42278 | 0.42278 | 0.42278 | 0.0 | 23.04 Comm | 0.077404 | 0.077404 | 0.077404 | 0.0 | 4.22 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.06 Other | | 0.1376 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48422 ave 48422 max 48422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48422 Ave neighs/atom = 417.431 Neighbor list builds = 508 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082941 -2165.7152 -2165.7152 2832.3656 704.94054 -410.17915 8202.3354 -2165.7152 0 2083000 -2165.9797 -2165.9797 -70.772618 -101.32823 -4.2413917 -106.74823 -2165.9797 0 2083100 -2165.9895 -2165.9895 -1.4043377 -4.9299654 -11.394268 12.11122 -2165.9895 0 2083200 -2165.9896 -2165.9896 -12.065266 -0.49463318 -18.822386 -16.878778 -2165.9896 0 2083300 -2165.9896 -2165.9896 -15.875757 -10.888325 -16.057878 -20.681067 -2165.9896 0 2083400 -2165.9896 -2165.9896 -0.65795943 0.071148061 0.39840948 -2.4434358 -2165.9896 0 2083500 -2165.9896 -2165.9896 -0.086488254 -0.14653881 -0.063211099 -0.049714855 -2165.9896 0 2083600 -2165.9896 -2165.9896 -0.0078653636 -0.01686168 0.023353194 -0.030087604 -2165.9896 0 2083700 -2165.9896 -2165.9896 0.0049695124 0.0025498128 0.00051656874 0.011842156 -2165.9896 0 2083800 -2165.9896 -2165.9896 0.0069693502 0.016802548 0.010340186 -0.0062346835 -2165.9896 0 2083900 -2165.9896 -2165.9896 0.0037181328 0.01708512 0.0068380908 -0.012768812 -2165.9896 0 2084000 -2165.9896 -2165.9896 0.0011137366 -0.0015469212 0.0020967975 0.0027913335 -2165.9896 0 2084100 -2165.9896 -2165.9896 -2.1056754e-05 -0.00039188698 -0.0003606449 0.00068936162 -2165.9896 0 2084200 -2165.9896 -2165.9896 -7.0722999e-07 -7.1229537e-07 -2.5259691e-07 -1.1567977e-06 -2165.9896 0 2084271 -2165.9896 -2165.9896 6.5604618e-08 3.3723497e-08 1.1794389e-09 1.6191092e-07 -2165.9896 0 Loop time of 1.92981 on 1 procs for 1330 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.71522491 -2165.98963683 -2165.98963683 Force two-norm initial, final = 31.4914 6.60538e-10 Force max component initial, final = 30.7477 6.06889e-10 Final line search alpha, max atom move = 1 6.06889e-10 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 69.68 Neigh | 0.34818 | 0.34818 | 0.34818 | 0.0 | 18.04 Comm | 0.079459 | 0.079459 | 0.079459 | 0.0 | 4.12 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.06 Other | | 0.156 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 416 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2084271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084271 -2163.9234 -2163.9234 2752.9186 303.58904 -235.30073 8190.4675 -2163.9234 0 2084300 -2164.1623 -2164.1623 154.23538 379.08487 17.308724 66.312534 -2164.1623 0 2084400 -2164.1889 -2164.1889 44.212307 -71.682856 188.95483 15.364943 -2164.1889 0 2084500 -2164.1894 -2164.1894 1.4458476 11.063214 -4.1885239 -2.537147 -2164.1894 0 2084600 -2164.1894 -2164.1894 -3.8714575 -5.7920126 -2.5627144 -3.2596454 -2164.1894 0 2084700 -2164.1894 -2164.1894 -3.1813257 27.321321 -19.3238 -17.541498 -2164.1894 0 2084800 -2164.1894 -2164.1894 -0.018988342 -0.030102553 -0.10199377 0.0751313 -2164.1894 0 2084900 -2164.1894 -2164.1894 0.015027296 0.023413526 -0.01072829 0.032396651 -2164.1894 0 2085000 -2164.1894 -2164.1894 9.4099248e-06 -0.00025460942 -0.00029810781 0.00058094701 -2164.1894 0 2085100 -2164.1894 -2164.1894 -1.8408261e-05 -1.9792484e-05 -1.7294757e-05 -1.8137543e-05 -2164.1894 0 2085173 -2164.1894 -2164.1894 2.5283626e-06 3.7021368e-06 1.4408473e-06 2.4421038e-06 -2164.1894 0 Loop time of 1.41782 on 1 procs for 902 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 = -2163.9234299 -2164.18942998 -2164.18942998 Force two-norm initial, final = 31.3323 1.87465e-08 Force max component initial, final = 30.7228 1.38974e-08 Final line search alpha, max atom move = 1 1.38974e-08 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91215 | 0.91215 | 0.91215 | 0.0 | 64.33 Neigh | 0.3376 | 0.3376 | 0.3376 | 0.0 | 23.81 Comm | 0.060918 | 0.060918 | 0.060918 | 0.0 | 4.30 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1062 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48364 ave 48364 max 48364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48364 Ave neighs/atom = 416.931 Neighbor list builds = 402 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085173 -2162.2973 -2162.2973 2553.5209 31.519324 -123.47127 7752.5148 -2162.2973 0 2085200 -2162.5076 -2162.5076 -161.42778 533.3033 -729.10237 -288.48426 -2162.5076 0 2085300 -2162.5306 -2162.5306 -19.464715 -114.31229 -24.411835 80.329976 -2162.5306 0 2085400 -2162.532 -2162.532 -5.6136714 -7.724791 -0.16383214 -8.9523909 -2162.532 0 2085500 -2162.5321 -2162.5321 -28.268388 9.3551838 -17.44835 -76.711998 -2162.5321 0 2085600 -2162.5321 -2162.5321 2.6076878 1.3611796 5.0101906 1.4516932 -2162.5321 0 2085700 -2162.5321 -2162.5321 0.081673575 0.079695601 0.075558284 0.089766838 -2162.5321 0 2085800 -2162.5321 -2162.5321 -0.070611723 -0.071531713 0.016254142 -0.1565576 -2162.5321 0 2085900 -2162.5321 -2162.5321 0.0070088944 -0.031253533 0.04998049 0.002299727 -2162.5321 0 2086000 -2162.5321 -2162.5321 0.013251938 0.013741852 0.03493822 -0.0089242571 -2162.5321 0 2086100 -2162.5321 -2162.5321 0.002095751 0.00072037734 0.0045824027 0.00098447298 -2162.5321 0 2086200 -2162.5321 -2162.5321 0.0014519978 -0.01185692 0.0031706851 0.013042228 -2162.5321 0 2086300 -2162.5321 -2162.5321 7.8655941e-07 -7.873228e-06 2.3479311e-05 -1.3246405e-05 -2162.5321 0 2086375 -2162.5321 -2162.5321 -1.0195299e-06 -1.6521199e-05 -1.8712547e-05 3.2175156e-05 -2162.5321 0 Loop time of 1.81908 on 1 procs for 1202 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.2973419 -2162.53207346 -2162.53207346 Force two-norm initial, final = 29.6295 1.53192e-07 Force max component initial, final = 29.0986 1.20762e-07 Final line search alpha, max atom move = 1 1.20762e-07 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 66.70 Neigh | 0.38623 | 0.38623 | 0.38623 | 0.0 | 21.23 Comm | 0.076866 | 0.076866 | 0.076866 | 0.0 | 4.23 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.06 Other | | 0.1414 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 461 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086375 -2160.8644 -2160.8644 2321.9741 -75.173486 -47.023454 7088.1194 -2160.8644 0 2086400 -2161.0359 -2161.0359 87.74331 1144.5711 -69.661434 -811.67973 -2161.0359 0 2086500 -2161.058 -2161.058 33.896874 0.86491502 64.224831 36.600876 -2161.058 0 2086600 -2161.0586 -2161.0586 -23.819566 -88.039848 8.3550619 8.2260889 -2161.0586 0 2086700 -2161.0586 -2161.0586 3.2531046 -0.63278698 11.619672 -1.2275711 -2161.0586 0 2086800 -2161.0586 -2161.0586 2.1893411 -0.21674893 5.1257702 1.6590021 -2161.0586 0 2086900 -2161.0586 -2161.0586 0.64690358 -0.20986258 1.5128722 0.63770108 -2161.0586 0 2087000 -2161.0586 -2161.0586 0.023115453 0.48794646 -0.18615481 -0.23244529 -2161.0586 0 2087100 -2161.0586 -2161.0586 0.094365483 0.12765023 0.033216073 0.12223014 -2161.0586 0 2087200 -2161.0586 -2161.0586 -0.041224311 -0.085504206 -0.063658786 0.025490059 -2161.0586 0 2087300 -2161.0586 -2161.0586 0.0037988534 0.0035366119 0.017511985 -0.0096520372 -2161.0586 0 2087400 -2161.0586 -2161.0586 -0.0017077156 0.0083577282 -0.0065324783 -0.0069483968 -2161.0586 0 2087500 -2161.0586 -2161.0586 -4.8910823e-05 6.7412915e-05 0.0017157322 -0.0019298776 -2161.0586 0 2087600 -2161.0586 -2161.0586 -8.5450369e-06 -3.2592104e-05 1.0578465e-05 -3.6214711e-06 -2161.0586 0 2087700 -2161.0586 -2161.0586 -3.0015552e-08 1.0226572e-06 -3.5573572e-07 -7.5696815e-07 -2161.0586 0 2087800 -2161.0586 -2161.0586 3.4475783e-09 6.2503028e-08 -1.3674797e-07 8.4587679e-08 -2161.0586 0 2087828 -2161.0586 -2161.0586 -1.3552467e-08 -1.7549482e-08 -1.6264607e-08 -6.8433117e-09 -2161.0586 0 Loop time of 2.09048 on 1 procs for 1453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.86438668 -2161.05862293 -2161.05862293 Force two-norm initial, final = 27.0859 9.71754e-11 Force max component initial, final = 26.6212 6.59558e-11 Final line search alpha, max atom move = 1 6.59558e-11 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4689 | 1.4689 | 1.4689 | 0.0 | 70.27 Neigh | 0.36337 | 0.36337 | 0.36337 | 0.0 | 17.38 Comm | 0.086193 | 0.086193 | 0.086193 | 0.0 | 4.12 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.02 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.07 Other | | 0.1703 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 415.828 Neighbor list builds = 437 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087828 -2159.6315 -2159.6315 2031.7547 -192.62764 7.3871389 6280.5047 -2159.6315 0 2087900 -2159.7784 -2159.7784 -275.85567 -700.30814 83.676951 -210.93583 -2159.7784 0 2088000 -2159.7831 -2159.7831 -33.721003 -68.827967 -57.723012 25.387969 -2159.7831 0 2088100 -2159.7832 -2159.7832 -1.3711162 -0.76396116 -0.78040528 -2.5689822 -2159.7832 0 2088200 -2159.7833 -2159.7833 -4.534734 -1.2913164 -6.3146829 -5.9982028 -2159.7833 0 2088300 -2159.7833 -2159.7833 -0.12968516 -2.0623904 0.21909555 1.4542394 -2159.7833 0 2088400 -2159.7833 -2159.7833 0.10092478 0.13741769 0.068716849 0.096639798 -2159.7833 0 2088500 -2159.7833 -2159.7833 -0.008534522 0.052679755 -0.051444469 -0.026838851 -2159.7833 0 2088600 -2159.7833 -2159.7833 -0.041889523 -0.025959593 -0.041496477 -0.058212499 -2159.7833 0 2088700 -2159.7833 -2159.7833 -0.00060837517 -0.010280011 0.0056884313 0.0027664543 -2159.7833 0 2088800 -2159.7833 -2159.7833 -3.0424417e-05 8.4989321e-06 0.00014631858 -0.00024609076 -2159.7833 0 2088900 -2159.7833 -2159.7833 -1.4193855e-05 0.00031305297 -0.00033934909 -1.6285445e-05 -2159.7833 0 2089000 -2159.7833 -2159.7833 -1.6663192e-09 -1.7324748e-07 1.9416622e-07 -2.5917694e-08 -2159.7833 0 2089028 -2159.7833 -2159.7833 -5.3787178e-09 -8.6429989e-09 7.4966934e-09 -1.4989848e-08 -2159.7833 0 Loop time of 1.77481 on 1 procs for 1200 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.63154678 -2159.783273 -2159.783273 Force two-norm initial, final = 24.0072 1.03342e-10 Force max component initial, final = 23.6019 5.63308e-11 Final line search alpha, max atom move = 1 5.63308e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2119 | 1.2119 | 1.2119 | 0.0 | 68.28 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 19.52 Comm | 0.074411 | 0.074411 | 0.074411 | 0.0 | 4.19 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.1408 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 416 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089028 -2158.5909 -2158.5909 1692.6816 -271.2281 2.4088178 5346.864 -2158.5909 0 2089100 -2158.6987 -2158.6987 50.848614 88.258498 9.8963124 54.391031 -2158.6987 0 2089200 -2158.7027 -2158.7027 -7.577603 -6.7149682 -19.870211 3.8523704 -2158.7027 0 2089300 -2158.7027 -2158.7027 13.508581 22.660678 15.949671 1.9153942 -2158.7027 0 2089400 -2158.7028 -2158.7028 0.23051721 1.7972111 -1.1655304 0.059870919 -2158.7028 0 2089500 -2158.7028 -2158.7028 0.041246458 -0.23029152 0.059613685 0.29441721 -2158.7028 0 2089600 -2158.7028 -2158.7028 0.032825904 -0.0082023084 0.069072005 0.037608016 -2158.7028 0 2089636 -2158.7028 -2158.7028 0.011381343 0.0013837347 0.022907019 0.0098532747 -2158.7028 0 Loop time of 1.03335 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 = -2158.59089382 -2158.70276171 -2158.70276171 Force two-norm initial, final = 20.4607 9.54808e-05 Force max component initial, final = 20.104 8.61651e-05 Final line search alpha, max atom move = 1 8.61651e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64533 | 0.64533 | 0.64533 | 0.0 | 62.45 Neigh | 0.27064 | 0.27064 | 0.27064 | 0.0 | 26.19 Comm | 0.044207 | 0.044207 | 0.044207 | 0.0 | 4.28 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.07248 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 325 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089636 -2157.7293 -2157.7293 1398.0254 -280.15986 12.343127 4461.893 -2157.7293 0 2089700 -2157.8057 -2157.8057 -73.847839 -63.263384 10.160843 -168.44098 -2157.8057 0 2089800 -2157.8079 -2157.8079 -39.105157 -10.093196 -77.344255 -29.87802 -2157.8079 0 2089900 -2157.808 -2157.808 2.8633808 3.1152712 2.7657419 2.7091291 -2157.808 0 2090000 -2157.808 -2157.808 0.57828114 -2.3888098 6.4980847 -2.3744315 -2157.808 0 2090100 -2157.808 -2157.808 -0.58273987 -0.63294569 -0.75455345 -0.36072046 -2157.808 0 2090200 -2157.808 -2157.808 0.5238562 0.62631764 0.76853413 0.17671682 -2157.808 0 2090300 -2157.808 -2157.808 -0.090313861 0.23389892 -0.54864769 0.043807183 -2157.808 0 2090342 -2157.808 -2157.808 0.12692709 0.13320832 0.15499692 0.092576013 -2157.808 0 Loop time of 1.19628 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.72934537 -2157.80804393 -2157.80804393 Force two-norm initial, final = 17.0872 0.000854262 Force max component initial, final = 16.7843 0.000583259 Final line search alpha, max atom move = 1 0.000583259 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71078 | 0.71078 | 0.71078 | 0.0 | 59.42 Neigh | 0.34828 | 0.34828 | 0.34828 | 0.0 | 29.11 Comm | 0.053414 | 0.053414 | 0.053414 | 0.0 | 4.47 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.08305 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 420 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090342 -2157.038 -2157.038 1089.9659 -306.01228 -7.1118086 3583.0217 -2157.038 0 2090400 -2157.087 -2157.087 -38.431866 -91.530781 -13.818535 -9.9462835 -2157.087 0 2090500 -2157.0896 -2157.0896 1.4600158 1.8990167 4.818485 -2.3374544 -2157.0896 0 2090600 -2157.0896 -2157.0896 -0.94924065 0.42328088 -0.52217668 -2.7488261 -2157.0896 0 2090700 -2157.0896 -2157.0896 0.43339592 0.65423155 0.23393017 0.41202603 -2157.0896 0 2090800 -2157.0896 -2157.0896 0.28087606 0.49968107 -0.29893663 0.64188374 -2157.0896 0 2090900 -2157.0896 -2157.0896 -0.23279503 0.28596074 0.0001587073 -0.98450455 -2157.0896 0 2090998 -2157.0896 -2157.0896 -0.15949259 -0.018697362 -0.079783443 -0.37999696 -2157.0896 0 Loop time of 1.04611 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.03803737 -2157.08959765 -2157.08959765 Force two-norm initial, final = 13.7461 0.00157519 Force max component initial, final = 13.4836 0.00143001 Final line search alpha, max atom move = 1 0.00143001 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6638 | 0.6638 | 0.6638 | 0.0 | 63.45 Neigh | 0.25968 | 0.25968 | 0.25968 | 0.0 | 24.82 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 4.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.0768 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 314 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090998 -2156.5071 -2156.5071 844.14375 -226.75859 -4.1034802 2763.2933 -2156.5071 0 2091000 -2156.5089 -2156.5089 -33.251087 91.178282 94.52601 -285.45755 -2156.5089 0 2091100 -2156.5378 -2156.5378 24.173548 74.01338 -44.171093 42.678356 -2156.5378 0 2091200 -2156.5381 -2156.5381 -0.43324703 1.0949584 1.605953 -4.0006525 -2156.5381 0 2091300 -2156.5381 -2156.5381 -0.69640215 3.0801424 -2.415511 -2.7538378 -2156.5381 0 2091400 -2156.5381 -2156.5381 -0.99908752 0.073484385 -1.3402282 -1.7305188 -2156.5381 0 2091500 -2156.5381 -2156.5381 0.27849451 0.21166391 0.19074931 0.43307033 -2156.5381 0 2091600 -2156.5381 -2156.5381 0.0237532 0.034007548 0.042746356 -0.0054943028 -2156.5381 0 2091618 -2156.5381 -2156.5381 0.0073129259 0.010444673 -0.00082196874 0.012316073 -2156.5381 0 Loop time of 1.04173 on 1 procs for 620 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 = -2156.50707777 -2156.53806753 -2156.53806753 Force two-norm initial, final = 10.5984 7.57623e-05 Force max component initial, final = 10.4022 4.6363e-05 Final line search alpha, max atom move = 1 4.6363e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62915 | 0.62915 | 0.62915 | 0.0 | 60.39 Neigh | 0.29192 | 0.29192 | 0.29192 | 0.0 | 28.02 Comm | 0.046434 | 0.046434 | 0.046434 | 0.0 | 4.46 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.05 Other | | 0.07356 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48172 ave 48172 max 48172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48172 Ave neighs/atom = 415.276 Neighbor list builds = 350 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2091618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091618 -2156.1282 -2156.1282 604.41892 -163.96394 23.053864 1954.1668 -2156.1282 0 2091700 -2156.1436 -2156.1436 -69.548195 90.894991 -138.06072 -161.47886 -2156.1436 0 2091800 -2156.1441 -2156.1441 -0.43180073 1.9573025 -2.1759212 -1.0767835 -2156.1441 0 2091900 -2156.1441 -2156.1441 -1.5374177 -0.44154605 -2.8946394 -1.2760677 -2156.1441 0 2092000 -2156.1441 -2156.1441 -0.40436797 -0.29097208 -0.23013914 -0.69199267 -2156.1441 0 2092100 -2156.1441 -2156.1441 -0.50137171 0.1386557 -0.29806591 -1.3447049 -2156.1441 0 2092200 -2156.1441 -2156.1441 -0.36018935 0.638363 -1.2842946 -0.43463644 -2156.1441 0 2092300 -2156.1441 -2156.1441 0.0013016637 0.0044341589 -0.0005264804 -2.6875456e-06 -2156.1441 0 2092400 -2156.1441 -2156.1441 0.00012917202 -0.0031970331 0.0020555301 0.0015290191 -2156.1441 0 2092500 -2156.1441 -2156.1441 7.7222802e-06 1.0442476e-05 7.7631889e-06 4.961176e-06 -2156.1441 0 2092505 -2156.1441 -2156.1441 -5.550712e-07 -4.3960684e-07 -5.8680962e-07 -6.3879715e-07 -2156.1441 0 Loop time of 1.32395 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.12815118 -2156.14410761 -2156.14410761 Force two-norm initial, final = 7.49841 1.10414e-08 Force max component initial, final = 7.35817 2.40533e-09 Final line search alpha, max atom move = 1 2.40533e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89795 | 0.89795 | 0.89795 | 0.0 | 67.82 Neigh | 0.26475 | 0.26475 | 0.26475 | 0.0 | 20.00 Comm | 0.055741 | 0.055741 | 0.055741 | 0.0 | 4.21 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.1046 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 317 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092505 -2155.8981 -2155.8981 342.84611 -130.15895 3.9732971 1154.724 -2155.8981 0 2092600 -2155.9039 -2155.9039 -1.052224 -18.773651 -6.0180714 21.635051 -2155.9039 0 2092700 -2155.9039 -2155.9039 -8.9485045 -10.546909 -19.110623 2.8120193 -2155.9039 0 2092800 -2155.9039 -2155.9039 0.28393805 0.16594339 0.39984613 0.28602463 -2155.9039 0 2092900 -2155.9039 -2155.9039 0.22055992 0.12018745 0.5545733 -0.013080996 -2155.9039 0 2093000 -2155.9039 -2155.9039 0.026144523 0.14641429 -0.14324352 0.075262796 -2155.9039 0 2093039 -2155.9039 -2155.9039 0.028838089 0.041583021 -0.033928431 0.078859677 -2155.9039 0 Loop time of 0.856581 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.89807096 -2155.90391839 -2155.90391839 Force two-norm initial, final = 4.44646 0.000408128 Force max component initial, final = 4.34879 0.000296993 Final line search alpha, max atom move = 1 0.000296993 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 63.32 Neigh | 0.21291 | 0.21291 | 0.21291 | 0.0 | 24.86 Comm | 0.037411 | 0.037411 | 0.037411 | 0.0 | 4.37 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.06334 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48140 ave 48140 max 48140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48140 Ave neighs/atom = 415 Neighbor list builds = 254 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093039 -2155.8104 -2155.8104 158.02299 0.21216415 5.2514005 468.60539 -2155.8104 0 2093100 -2155.8113 -2155.8113 5.7894335 11.135698 1.6779506 4.5546516 -2155.8113 0 2093200 -2155.8113 -2155.8113 -2.0112174 -3.5527024 -3.2299213 0.74897146 -2155.8113 0 2093300 -2155.8113 -2155.8113 0.2330581 0.064990481 0.017491415 0.6166924 -2155.8113 0 2093400 -2155.8113 -2155.8113 -0.031281115 -0.090021792 0.18071559 -0.18453714 -2155.8113 0 2093500 -2155.8113 -2155.8113 0.0014109552 -0.0074901477 0.015525077 -0.003802064 -2155.8113 0 2093507 -2155.8113 -2155.8113 -0.0016368397 -0.0016911175 -0.0010050152 -0.0022143862 -2155.8113 0 Loop time of 0.702951 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.81043282 -2155.81134417 -2155.81134417 Force two-norm initial, final = 1.79076 1.69257e-05 Force max component initial, final = 1.765 8.34052e-06 Final line search alpha, max atom move = 1 8.34052e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47418 | 0.47418 | 0.47418 | 0.0 | 67.46 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 20.40 Comm | 0.029821 | 0.029821 | 0.029821 | 0.0 | 4.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.05501 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48204 ave 48204 max 48204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48204 Ave neighs/atom = 415.552 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093507 -2155.8649 -2155.8649 -99.180649 5.4476936 -26.032787 -276.95685 -2155.8649 0 2093600 -2155.8652 -2155.8652 0.84043119 1.0398736 0.58972554 0.89169446 -2155.8652 0 2093700 -2155.8652 -2155.8652 -0.20380076 1.1869664 -0.63713897 -1.1612297 -2155.8652 0 2093800 -2155.8652 -2155.8652 -0.10717907 0.099551355 -0.58977499 0.16868643 -2155.8652 0 2093900 -2155.8652 -2155.8652 0.008335064 -0.14376174 0.26510002 -0.096333086 -2155.8652 0 2094000 -2155.8652 -2155.8652 0.036388581 0.00018600613 0.056507392 0.052472346 -2155.8652 0 2094100 -2155.8652 -2155.8652 0.0073193736 -0.029114502 0.016881862 0.034190761 -2155.8652 0 2094200 -2155.8652 -2155.8652 0.0023026727 -0.0093597809 0.0095064614 0.0067613375 -2155.8652 0 2094300 -2155.8652 -2155.8652 3.1503948e-07 2.0321463e-08 5.7714201e-07 3.4765495e-07 -2155.8652 0 2094400 -2155.8652 -2155.8652 5.2232131e-08 3.9178987e-08 7.4084565e-08 4.3432842e-08 -2155.8652 0 2094473 -2155.8652 -2155.8652 -1.212201e-07 1.6301647e-08 -3.0247383e-07 -7.7488123e-08 -2155.8652 0 Loop time of 1.26621 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2155.86490224 -2155.86522151 -2155.86522151 Force two-norm initial, final = 1.06266 1.1922e-09 Force max component initial, final = 1.04321 1.13929e-09 Final line search alpha, max atom move = 1 1.13929e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97802 | 0.97802 | 0.97802 | 0.0 | 77.24 Neigh | 0.1253 | 0.1253 | 0.1253 | 0.0 | 9.90 Comm | 0.04918 | 0.04918 | 0.04918 | 0.0 | 3.88 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1127 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094473 -2156.0622 -2156.0622 -314.16976 78.386563 -42.875927 -978.01992 -2156.0622 0 2094500 -2156.0661 -2156.0661 -145.53892 -64.884319 -264.01032 -107.72213 -2156.0661 0 2094600 -2156.0664 -2156.0664 -14.999186 -10.844112 -6.3266747 -27.82677 -2156.0664 0 2094700 -2156.0664 -2156.0664 -0.12194221 -0.33143302 0.95600208 -0.9903957 -2156.0664 0 2094800 -2156.0664 -2156.0664 -0.55228978 -1.3997034 0.12914402 -0.38630998 -2156.0664 0 2094900 -2156.0664 -2156.0664 0.1286095 0.079379613 -0.012416218 0.31886511 -2156.0664 0 2095000 -2156.0664 -2156.0664 0.29972677 0.3228256 0.61174942 -0.035394705 -2156.0664 0 2095100 -2156.0664 -2156.0664 -0.08350961 -0.26535166 -0.11544816 0.13027099 -2156.0664 0 2095200 -2156.0664 -2156.0664 -0.0088409761 0.0064391729 0.021414599 -0.0543767 -2156.0664 0 2095253 -2156.0664 -2156.0664 2.4545703e-05 9.5971173e-05 0.00014351064 -0.0001658447 -2156.0664 0 Loop time of 1.16041 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 = -2156.06223248 -2156.06641313 -2156.06641313 Force two-norm initial, final = 3.75361 2.05784e-06 Force max component initial, final = 3.68378 6.24661e-07 Final line search alpha, max atom move = 1 6.24661e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7927 | 0.7927 | 0.7927 | 0.0 | 68.31 Neigh | 0.22583 | 0.22583 | 0.22583 | 0.0 | 19.46 Comm | 0.048951 | 0.048951 | 0.048951 | 0.0 | 4.22 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.09205 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095253 -2156.4073 -2156.4073 -494.86159 140.4332 -10.789162 -1614.2288 -2156.4073 0 2095300 -2156.4187 -2156.4187 -45.830505 -7.5375332 -13.596526 -116.35745 -2156.4187 0 2095400 -2156.4194 -2156.4194 -2.6157148 -5.1050807 25.135812 -27.877875 -2156.4194 0 2095500 -2156.4194 -2156.4194 -0.11660807 -2.0212754 0.24809919 1.423352 -2156.4194 0 2095600 -2156.4194 -2156.4194 -0.42135974 -1.0020455 -0.93626796 0.6742342 -2156.4194 0 2095700 -2156.4194 -2156.4194 0.40665169 0.46120145 1.2537962 -0.49504255 -2156.4194 0 2095800 -2156.4194 -2156.4194 0.017625536 -0.088317354 0.13477836 0.0064156074 -2156.4194 0 2095900 -2156.4194 -2156.4194 -0.0072703362 0.00098888967 -0.043191416 0.020391518 -2156.4194 0 2095930 -2156.4194 -2156.4194 -0.00027745704 0.0106228 0.007773605 -0.019228776 -2156.4194 0 Loop time of 1.08426 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2156.40727615 -2156.41940721 -2156.41940721 Force two-norm initial, final = 6.19895 0.000157919 Force max component initial, final = 6.07948 7.24187e-05 Final line search alpha, max atom move = 1 7.24187e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68155 | 0.68155 | 0.68155 | 0.0 | 62.86 Neigh | 0.27536 | 0.27536 | 0.27536 | 0.0 | 25.40 Comm | 0.047396 | 0.047396 | 0.047396 | 0.0 | 4.37 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.07925 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 335 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095930 -2156.9041 -2156.9041 -720.87825 181.50211 -13.276301 -2330.8606 -2156.9041 0 2096000 -2156.928 -2156.928 -47.384344 -22.422905 1.9082941 -121.63842 -2156.928 0 2096100 -2156.929 -2156.929 -25.271963 -35.534487 -30.115211 -10.166192 -2156.929 0 2096200 -2156.9291 -2156.9291 -1.7147659 -2.4805261 -7.4905424 4.8267708 -2156.9291 0 2096300 -2156.9291 -2156.9291 0.25179617 1.1002862 -0.73290531 0.38800763 -2156.9291 0 2096400 -2156.9291 -2156.9291 -0.085987857 -0.33112019 0.18248552 -0.1093289 -2156.9291 0 2096500 -2156.9291 -2156.9291 -0.069662149 -0.043444764 -0.04880207 -0.11673961 -2156.9291 0 2096524 -2156.9291 -2156.9291 -0.10378076 -0.087623262 -0.12708359 -0.096635442 -2156.9291 0 Loop time of 0.978319 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 = -2156.90407203 -2156.9290657 -2156.9290657 Force two-norm initial, final = 8.93786 0.000818663 Force max component initial, final = 8.77701 0.000478439 Final line search alpha, max atom move = 1 0.000478439 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59807 | 0.59807 | 0.59807 | 0.0 | 61.13 Neigh | 0.26682 | 0.26682 | 0.26682 | 0.0 | 27.27 Comm | 0.043239 | 0.043239 | 0.043239 | 0.0 | 4.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.05 Other | | 0.06954 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 326 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096524 -2157.5601 -2157.5601 -924.73844 221.10209 3.5529229 -2998.8703 -2157.5601 0 2096600 -2157.6012 -2157.6012 -54.167464 60.27594 -113.21494 -109.56339 -2157.6012 0 2096700 -2157.6023 -2157.6023 -2.4276484 1.4561402 -2.1344992 -6.6045862 -2157.6023 0 2096800 -2157.6023 -2157.6023 -0.49127757 -1.2561194 0.23350194 -0.45121521 -2157.6023 0 2096900 -2157.6023 -2157.6023 -2.5642481 0.80869135 -2.1399692 -6.3614664 -2157.6023 0 2097000 -2157.6023 -2157.6023 0.03531886 0.08976464 0.0093378947 0.006854045 -2157.6023 0 2097100 -2157.6023 -2157.6023 -0.23795684 -0.35438114 -0.47297751 0.11348813 -2157.6023 0 2097200 -2157.6023 -2157.6023 0.058073509 0.048380102 0.042179534 0.083660893 -2157.6023 0 2097300 -2157.6023 -2157.6023 -0.015020647 -0.0077428046 -0.06186467 0.024545535 -2157.6023 0 2097354 -2157.6023 -2157.6023 -0.00026035687 -0.0002500084 -0.0002268452 -0.000304217 -2157.6023 0 Loop time of 1.2949 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2157.5600512 -2157.60230508 -2157.60230508 Force two-norm initial, final = 11.495 3.7292e-06 Force max component initial, final = 11.2898 1.14527e-06 Final line search alpha, max atom move = 1 1.14527e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84002 | 0.84002 | 0.84002 | 0.0 | 64.87 Neigh | 0.30155 | 0.30155 | 0.30155 | 0.0 | 23.29 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 4.29 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.09682 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48124 ave 48124 max 48124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48124 Ave neighs/atom = 414.862 Neighbor list builds = 364 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097354 -2158.3844 -2158.3844 -1130.584 255.00219 2.6708014 -3649.4248 -2158.3844 0 2097400 -2158.4448 -2158.4448 -107.28576 -19.974689 -55.228325 -246.65426 -2158.4448 0 2097500 -2158.4483 -2158.4483 13.716658 20.778269 6.6633247 13.70838 -2158.4483 0 2097600 -2158.4485 -2158.4485 0.20568718 -0.091290493 -0.24709801 0.95545003 -2158.4485 0 2097700 -2158.4486 -2158.4486 -0.97974999 -2.9375188 2.546078 -2.5478091 -2158.4486 0 2097800 -2158.4486 -2158.4486 0.13177218 -0.27851767 -0.10933271 0.78316694 -2158.4486 0 2097900 -2158.4486 -2158.4486 -0.65130132 -0.18671362 -1.1877813 -0.57940901 -2158.4486 0 2098000 -2158.4486 -2158.4486 3.2077297e-06 -0.20234873 -0.021155014 0.22351336 -2158.4486 0 2098100 -2158.4486 -2158.4486 0.038802342 -0.024062801 0.060109321 0.080360505 -2158.4486 0 2098167 -2158.4486 -2158.4486 -0.00037545895 -0.0026515228 -0.00031553594 0.0018406819 -2158.4486 0 Loop time of 1.30278 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2158.3843603 -2158.44856553 -2158.44856553 Force two-norm initial, final = 13.985 1.65972e-05 Force max component initial, final = 13.7347 9.9749e-06 Final line search alpha, max atom move = 1 9.9749e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.819 | 0.819 | 0.819 | 0.0 | 62.87 Neigh | 0.32918 | 0.32918 | 0.32918 | 0.0 | 25.27 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 4.40 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.09639 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 398 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098167 -2159.388 -2159.388 -1348.3812 246.81689 7.7136334 -4299.6741 -2159.388 0 2098200 -2159.4698 -2159.4698 208.62918 373.38977 456.97706 -204.47929 -2159.4698 0 2098300 -2159.479 -2159.479 3.5077183 4.2800901 23.123358 -16.880293 -2159.479 0 2098400 -2159.4791 -2159.4791 3.6955873 -6.4096456 9.7210723 7.7753352 -2159.4791 0 2098500 -2159.4791 -2159.4791 -13.421908 -32.526003 -6.8420264 -0.8976949 -2159.4791 0 2098600 -2159.4791 -2159.4791 -0.33501038 -0.3879349 -0.2426098 -0.37448644 -2159.4791 0 2098700 -2159.4791 -2159.4791 -0.096375008 -0.58621605 0.1727254 0.12436563 -2159.4791 0 2098800 -2159.4791 -2159.4791 0.054928294 0.068511933 0.029348625 0.066924325 -2159.4791 0 2098900 -2159.4791 -2159.4791 -0.0007536742 -0.0015408343 0.00047072134 -0.0011909097 -2159.4791 0 2099000 -2159.4791 -2159.4791 -0.00079772347 0.00018091653 -0.0011969969 -0.00137709 -2159.4791 0 2099100 -2159.4791 -2159.4791 -9.0441539e-05 -0.00012878305 -6.2827978e-05 -7.9713587e-05 -2159.4791 0 2099131 -2159.4791 -2159.4791 1.5327032e-05 1.9081036e-05 1.0441074e-05 1.6458986e-05 -2159.4791 0 Loop time of 1.41361 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.38802122 -2159.47912796 -2159.47912796 Force two-norm initial, final = 16.4624 1.20413e-07 Force max component initial, final = 16.1758 7.17491e-08 Final line search alpha, max atom move = 1 7.17491e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97113 | 0.97113 | 0.97113 | 0.0 | 68.70 Neigh | 0.26836 | 0.26836 | 0.26836 | 0.0 | 18.98 Comm | 0.059132 | 0.059132 | 0.059132 | 0.0 | 4.18 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1139 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48076 ave 48076 max 48076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48076 Ave neighs/atom = 414.448 Neighbor list builds = 323 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099131 -2160.579 -2160.579 -1583.4346 182.88354 4.0886724 -4937.276 -2160.579 0 2099200 -2160.6986 -2160.6986 -29.69507 127.24176 5.0082026 -221.33517 -2160.6986 0 2099300 -2160.7016 -2160.7016 -68.795479 -101.77173 -148.65581 44.041105 -2160.7016 0 2099400 -2160.7017 -2160.7017 -3.3872791 -11.460223 3.1513049 -1.8529196 -2160.7017 0 2099500 -2160.7017 -2160.7017 -1.1171734 -0.25727207 -1.8645712 -1.2296769 -2160.7017 0 2099600 -2160.7017 -2160.7017 -1.8901712 -1.270373 -3.8822613 -0.5178794 -2160.7017 0 2099700 -2160.7017 -2160.7017 -0.18493681 -0.61242983 0.17183894 -0.11421954 -2160.7017 0 2099800 -2160.7017 -2160.7017 0.43826454 0.86884747 0.14880076 0.2971454 -2160.7017 0 2099900 -2160.7017 -2160.7017 0.10924633 0.034056651 0.24729039 0.046391962 -2160.7017 0 2099934 -2160.7017 -2160.7017 -0.11217679 0.041818597 -0.16140478 -0.21694419 -2160.7017 0 Loop time of 1.33969 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2160.57901316 -2160.70171927 -2160.70171927 Force two-norm initial, final = 18.883 0.00112128 Force max component initial, final = 18.5663 0.000815807 Final line search alpha, max atom move = 1 0.000815807 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8099 | 0.8099 | 0.8099 | 0.0 | 60.45 Neigh | 0.37358 | 0.37358 | 0.37358 | 0.0 | 27.89 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 4.48 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.05 Other | | 0.0953 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48108 ave 48108 max 48108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48108 Ave neighs/atom = 414.724 Neighbor list builds = 450 Dangerous builds = 325 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099934 -2161.9635 -2161.9635 -1812.7258 98.858067 28.665424 -5565.7009 -2161.9635 0 2100000 -2162.1138 -2162.1138 42.754358 119.92802 256.76302 -248.42796 -2162.1138 0 2100100 -2162.1208 -2162.1208 4.8899939 1.1992817 -3.516655 16.987355 -2162.1208 0 2100200 -2162.1212 -2162.1212 16.74585 27.956197 25.271367 -2.9900147 -2162.1212 0 2100300 -2162.1212 -2162.1212 0.71987426 0.056094098 3.6784607 -1.5749321 -2162.1212 0 2100400 -2162.1212 -2162.1212 0.72366358 -0.57635616 4.189011 -1.4416641 -2162.1212 0 2100500 -2162.1212 -2162.1212 0.18459431 0.11278528 0.27895818 0.16203948 -2162.1212 0 2100600 -2162.1212 -2162.1212 0.30137108 0.36903323 0.42911931 0.1059607 -2162.1212 0 2100700 -2162.1212 -2162.1212 0.0061145574 0.056172672 -0.028938199 -0.0088908013 -2162.1212 0 2100800 -2162.1212 -2162.1212 -0.066032278 -0.16019317 -0.074051973 0.036148306 -2162.1212 0 2100900 -2162.1212 -2162.1212 -0.010014597 -0.015277154 -0.0060831391 -0.0086834962 -2162.1212 0 2101000 -2162.1212 -2162.1212 -0.025375206 -0.069884524 -0.038755511 0.032514418 -2162.1212 0 2101100 -2162.1212 -2162.1212 -0.0001852177 -0.00067584975 0.00069499634 -0.00057479971 -2162.1212 0 2101200 -2162.1212 -2162.1212 5.3186359e-06 0.00010983539 4.9894095e-05 -0.00014377358 -2162.1212 0 2101300 -2162.1212 -2162.1212 9.5659374e-08 1.298979e-07 3.2059536e-08 1.2502069e-07 -2162.1212 0 2101377 -2162.1212 -2162.1212 3.2807509e-08 -4.0909616e-08 6.9813413e-08 6.9518731e-08 -2162.1212 0 Loop time of 2.13637 on 1 procs for 1443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2161.96348616 -2162.1212426 -2162.1212426 Force two-norm initial, final = 21.2683 4.37504e-10 Force max component initial, final = 20.9187 2.6226e-10 Final line search alpha, max atom move = 1 2.6226e-10 Iterations, force evaluations = 1443 2886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 68.23 Neigh | 0.41759 | 0.41759 | 0.41759 | 0.0 | 19.55 Comm | 0.089924 | 0.089924 | 0.089924 | 0.0 | 4.21 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.06 Other | | 0.1697 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48188 ave 48188 max 48188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48188 Ave neighs/atom = 415.414 Neighbor list builds = 506 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2101377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101377 -2163.5373 -2163.5373 -2004.8086 -43.546368 56.496062 -6027.3755 -2163.5373 0 2101400 -2163.7011 -2163.7011 -60.225387 -297.11764 149.56461 -33.123132 -2163.7011 0 2101500 -2163.7277 -2163.7277 12.279025 47.583883 -55.433517 44.686709 -2163.7277 0 2101600 -2163.7288 -2163.7288 0.39894112 9.0958304 1.1588493 -9.0578564 -2163.7288 0 2101700 -2163.7289 -2163.7289 -2.4104823 1.7754462 -15.05604 6.0491469 -2163.7289 0 2101800 -2163.729 -2163.729 -0.66693392 -0.43751757 -0.27183257 -1.2914516 -2163.729 0 2101900 -2163.729 -2163.729 0.33878371 0.61810043 0.14349488 0.25475581 -2163.729 0 2102000 -2163.729 -2163.729 0.17367837 -0.28546437 0.70108753 0.10541195 -2163.729 0 2102100 -2163.729 -2163.729 -0.077266773 -0.14908015 -0.033813976 -0.048906192 -2163.729 0 2102200 -2163.729 -2163.729 0.0064153356 0.0020005052 0.030043501 -0.012798 -2163.729 0 2102300 -2163.729 -2163.729 0.00027678532 0.0011521163 -0.00058251406 0.00026075366 -2163.729 0 2102400 -2163.729 -2163.729 0.00021157637 0.00025950739 0.00029282317 8.2398561e-05 -2163.729 0 2102440 -2163.729 -2163.729 5.3417171e-07 2.4011682e-05 1.7609555e-05 -4.0018722e-05 -2163.729 0 Loop time of 1.60731 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2163.53730703 -2163.72895097 -2163.72895097 Force two-norm initial, final = 23.0331 2.01476e-07 Force max component initial, final = 22.6409 1.50329e-07 Final line search alpha, max atom move = 1 1.50329e-07 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 67.97 Neigh | 0.32162 | 0.32162 | 0.32162 | 0.0 | 20.01 Comm | 0.067088 | 0.067088 | 0.067088 | 0.0 | 4.17 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.06 Other | | 0.1248 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 389 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102440 -2165.2743 -2165.2743 -2136.5737 -199.88828 147.40258 -6357.2355 -2165.2743 0 2102500 -2165.4777 -2165.4777 79.154106 412.75215 -34.869323 -140.42051 -2165.4777 0 2102600 -2165.4906 -2165.4906 -20.210008 -93.417287 70.167602 -37.380341 -2165.4906 0 2102700 -2165.493 -2165.493 10.376499 -17.360151 35.036291 13.453358 -2165.493 0 2102800 -2165.4932 -2165.4932 -14.935259 -39.920987 -7.1615579 2.276768 -2165.4932 0 2102900 -2165.4933 -2165.4933 -2.3133102 -5.5345171 10.728086 -12.1335 -2165.4933 0 2103000 -2165.4933 -2165.4933 -0.30349592 -0.61868331 -0.12935497 -0.16244947 -2165.4933 0 2103100 -2165.4933 -2165.4933 -0.72017197 -0.972276 -0.44174355 -0.74649637 -2165.4933 0 2103200 -2165.4933 -2165.4933 -0.020397522 0.041083375 -0.030550922 -0.071725019 -2165.4933 0 2103300 -2165.4933 -2165.4933 -0.028760974 -0.019803731 -0.077944904 0.011465715 -2165.4933 0 2103400 -2165.4933 -2165.4933 0.015175587 -0.0039987132 0.018831195 0.03069428 -2165.4933 0 2103500 -2165.4933 -2165.4933 0.00021824292 0.0034959277 -0.00081218568 -0.0020290133 -2165.4933 0 2103600 -2165.4933 -2165.4933 0.0010336707 -0.0031571097 0.0035201062 0.0027380155 -2165.4933 0 2103700 -2165.4933 -2165.4933 0.00013737468 0.0015076586 -0.00019272336 -0.00090281121 -2165.4933 0 2103789 -2165.4933 -2165.4933 -1.2394802e-05 -8.9217156e-07 -9.9285375e-06 -2.6363697e-05 -2165.4933 0 Loop time of 2.02158 on 1 procs for 1349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2165.27432404 -2165.49327869 -2165.49327869 Force two-norm initial, final = 24.3098 1.63974e-07 Force max component initial, final = 23.8653 9.89764e-08 Final line search alpha, max atom move = 1 9.89764e-08 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 67.23 Neigh | 0.41899 | 0.41899 | 0.41899 | 0.0 | 20.73 Comm | 0.085218 | 0.085218 | 0.085218 | 0.0 | 4.22 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.06 Other | | 0.1567 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 511 Dangerous builds = 368 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103789 -2167.1115 -2167.1115 -2206.8372 -447.94472 268.63705 -6441.2041 -2167.1115 0 2103800 -2167.2955 -2167.2955 -656.01242 -1548.2004 -1186.3928 766.55599 -2167.2955 0 2103900 -2167.3368 -2167.3368 -484.4879 -562.37043 -316.16709 -574.92618 -2167.3368 0 2104000 -2167.3417 -2167.3417 -10.504503 34.450531 -3.332211 -62.631828 -2167.3417 0 2104100 -2167.3418 -2167.3418 0.10469536 -0.6925056 1.9030601 -0.8964684 -2167.3418 0 2104200 -2167.3419 -2167.3419 -11.673491 -20.613535 0.45797621 -14.864913 -2167.3419 0 2104300 -2167.3419 -2167.3419 -0.096090913 -0.089194975 -0.11867974 -0.080398029 -2167.3419 0 2104374 -2167.3419 -2167.3419 0.006514865 -0.041292049 0.036152354 0.02468429 -2167.3419 0 Loop time of 1.09262 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.11154439 -2167.341864 -2167.341864 Force two-norm initial, final = 24.6906 0.000303536 Force max component initial, final = 24.1651 0.000154796 Final line search alpha, max atom move = 1 0.000154796 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59093 | 0.59093 | 0.59093 | 0.0 | 54.08 Neigh | 0.38103 | 0.38103 | 0.38103 | 0.0 | 34.87 Comm | 0.050825 | 0.050825 | 0.050825 | 0.0 | 4.65 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.06918 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48268 ave 48268 max 48268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48268 Ave neighs/atom = 416.103 Neighbor list builds = 463 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104374 -2168.9359 -2168.9359 -2145.5118 -756.83857 455.10135 -6134.7982 -2168.9359 0 2104400 -2169.1235 -2169.1235 779.97046 1562.9381 -939.52586 1716.4991 -2169.1235 0 2104500 -2169.1472 -2169.1472 56.703061 260.06012 45.000263 -134.9512 -2169.1472 0 2104600 -2169.1487 -2169.1487 -4.6641594 -7.0063046 13.600515 -20.586689 -2169.1487 0 2104700 -2169.1488 -2169.1488 -0.26012655 1.0015097 -1.1625254 -0.61936395 -2169.1488 0 2104800 -2169.1488 -2169.1488 0.22722303 4.7468337 -5.5606904 1.4955258 -2169.1488 0 2104900 -2169.1488 -2169.1488 -0.44196702 -0.075008136 -1.3756275 0.12473459 -2169.1488 0 2105000 -2169.1488 -2169.1488 -0.14049155 -0.32769051 0.35404122 -0.44782538 -2169.1488 0 2105100 -2169.1488 -2169.1488 0.0018925758 0.14176705 -0.15105543 0.014966108 -2169.1488 0 2105200 -2169.1488 -2169.1488 -5.2794443e-07 -0.00018028625 0.00017714013 1.5622859e-06 -2169.1488 0 2105254 -2169.1488 -2169.1488 -4.9116063e-05 -5.0254168e-05 -4.9304473e-05 -4.7789548e-05 -2169.1488 0 Loop time of 1.34729 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.93587109 -2169.14877646 -2169.14877646 Force two-norm initial, final = 23.6755 3.19552e-07 Force max component initial, final = 23.0009 1.88288e-07 Final line search alpha, max atom move = 1 1.88288e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88762 | 0.88762 | 0.88762 | 0.0 | 65.88 Neigh | 0.29872 | 0.29872 | 0.29872 | 0.0 | 22.17 Comm | 0.05732 | 0.05732 | 0.05732 | 0.0 | 4.25 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1026 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48244 ave 48244 max 48244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48244 Ave neighs/atom = 415.897 Neighbor list builds = 366 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105254 -2170.5664 -2170.5664 -1923.9887 -1109.8456 710.92053 -5373.041 -2170.5664 0 2105300 -2170.7157 -2170.7157 -46.081026 -51.719323 -47.4012 -39.122555 -2170.7157 0 2105400 -2170.7264 -2170.7264 8.0486972 -16.593901 -2.3170011 43.056994 -2170.7264 0 2105500 -2170.7266 -2170.7266 -83.482414 -68.747372 -87.062728 -94.63714 -2170.7266 0 2105600 -2170.7267 -2170.7267 -0.97822964 2.5497631 -0.15712548 -5.3273265 -2170.7267 0 2105700 -2170.7267 -2170.7267 -0.47768362 -0.39905688 -3.0540246 2.0200306 -2170.7267 0 2105800 -2170.7267 -2170.7267 -0.0068776661 0.56128875 -2.1393873 1.5574655 -2170.7267 0 2105900 -2170.7267 -2170.7267 -0.25628025 -0.44337634 -0.11849562 -0.20696878 -2170.7267 0 2106000 -2170.7267 -2170.7267 0.00079763576 -0.00022169608 0.002401953 0.00021265033 -2170.7267 0 2106096 -2170.7267 -2170.7267 0.00027484326 -0.002193181 0.0016185816 0.0013991292 -2170.7267 0 Loop time of 1.4095 on 1 procs for 842 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 = -2170.56639736 -2170.72671703 -2170.72671703 Force two-norm initial, final = 21.1073 1.17869e-05 Force max component initial, final = 20.1331 8.21382e-06 Final line search alpha, max atom move = 1 8.21382e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85129 | 0.85129 | 0.85129 | 0.0 | 60.40 Neigh | 0.39481 | 0.39481 | 0.39481 | 0.0 | 28.01 Comm | 0.063024 | 0.063024 | 0.063024 | 0.0 | 4.47 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.09943 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48352 ave 48352 max 48352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48352 Ave neighs/atom = 416.828 Neighbor list builds = 479 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106096 -2171.7845 -2171.7845 -1450.2673 -1515.0155 1040.5936 -3876.3798 -2171.7845 0 2106100 -2171.8043 -2171.8043 -1461.4397 1642.7016 -47.244911 -5979.7756 -2171.8043 0 2106200 -2171.8673 -2171.8673 289.24307 28.711352 406.67045 432.3474 -2171.8673 0 2106300 -2171.8681 -2171.8681 1.349562 3.8594863 -1.1014818 1.2906813 -2171.8681 0 2106400 -2171.8681 -2171.8681 -10.858026 -22.144981 1.906535 -12.335633 -2171.8681 0 2106500 -2171.8681 -2171.8681 -0.56218689 0.86264393 -1.4722796 -1.076925 -2171.8681 0 2106600 -2171.8681 -2171.8681 -0.28543131 -0.32286708 -0.095737352 -0.4376895 -2171.8681 0 2106700 -2171.8681 -2171.8681 -0.032653784 -0.10867713 0.03337666 -0.02266088 -2171.8681 0 2106764 -2171.8681 -2171.8681 -0.0035743287 -0.14672476 -0.024230184 0.16023196 -2171.8681 0 Loop time of 1.06283 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.78454777 -2171.86812637 -2171.86812637 Force two-norm initial, final = 16.3309 0.000847818 Force max component initial, final = 14.5179 0.000600163 Final line search alpha, max atom move = 1 0.000600163 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67588 | 0.67588 | 0.67588 | 0.0 | 63.59 Neigh | 0.26098 | 0.26098 | 0.26098 | 0.0 | 24.55 Comm | 0.046443 | 0.046443 | 0.046443 | 0.0 | 4.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.06 Other | | 0.07881 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48415 ave 48415 max 48415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48415 Ave neighs/atom = 417.371 Neighbor list builds = 316 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106764 -2172.4089 -2172.4089 -707.86408 -1608.9576 1394.3378 -1908.9724 -2172.4089 0 2106800 -2172.4284 -2172.4284 -494.39657 -359.51658 -752.62785 -371.04529 -2172.4284 0 2106900 -2172.4301 -2172.4301 -56.741374 -89.471111 -87.143813 6.390803 -2172.4301 0 2107000 -2172.4302 -2172.4302 -1.5221137 1.384803 -3.2364444 -2.7146997 -2172.4302 0 2107100 -2172.4302 -2172.4302 -0.26729268 0.089193959 -0.7218073 -0.16926471 -2172.4302 0 2107200 -2172.4302 -2172.4302 -0.43780477 -0.51133243 -0.035417762 -0.76666411 -2172.4302 0 2107300 -2172.4302 -2172.4302 -0.0077058997 0.051440281 -0.048992621 -0.025565358 -2172.4302 0 2107400 -2172.4302 -2172.4302 0.0011196913 0.0076745295 -0.011989341 0.0076738857 -2172.4302 0 2107500 -2172.4302 -2172.4302 0.034727649 0.061326551 0.1660027 -0.1231463 -2172.4302 0 2107600 -2172.4302 -2172.4302 0.0001129498 0.00016151096 0.00021819379 -4.085534e-05 -2172.4302 0 2107700 -2172.4302 -2172.4302 4.0397202e-05 4.7369205e-05 2.0938212e-05 5.288419e-05 -2172.4302 0 2107800 -2172.4302 -2172.4302 1.4456993e-06 3.6229129e-06 1.3246814e-06 -6.104965e-07 -2172.4302 0 2107860 -2172.4302 -2172.4302 2.024476e-06 2.5422049e-06 2.393894e-06 1.137329e-06 -2172.4302 0 Loop time of 1.55834 on 1 procs for 1096 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.40894689 -2172.43017168 -2172.43017168 Force two-norm initial, final = 10.8067 1.37851e-08 Force max component initial, final = 7.14709 9.51841e-09 Final line search alpha, max atom move = 1 9.51841e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 71.39 Neigh | 0.25271 | 0.25271 | 0.25271 | 0.0 | 16.22 Comm | 0.0636 | 0.0636 | 0.0636 | 0.0 | 4.08 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.07 Other | | 0.1282 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48543 ave 48543 max 48543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48543 Ave neighs/atom = 418.474 Neighbor list builds = 306 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107860 -2172.4155 -2172.4155 19.619631 -1641.3409 1649.866 50.333824 -2172.4155 0 2107900 -2172.4172 -2172.4172 -0.85621098 -0.82227192 -1.2935353 -0.45282567 -2172.4172 0 2108000 -2172.4172 -2172.4172 -0.0046315229 -0.08921012 -0.11702925 0.1923448 -2172.4172 0 2108100 -2172.4172 -2172.4172 0.0025704597 -0.0061479509 -0.0035854079 0.017444738 -2172.4172 0 2108200 -2172.4172 -2172.4172 0.01343782 -0.0025426641 0.015459588 0.027396535 -2172.4172 0 2108300 -2172.4172 -2172.4172 -3.06647e-05 -2.5340032e-05 -3.355204e-05 -3.3102027e-05 -2172.4172 0 2108400 -2172.4172 -2172.4172 1.054979e-05 1.0768842e-05 1.0290585e-05 1.0589941e-05 -2172.4172 0 2108446 -2172.4172 -2172.4172 -1.336527e-08 -5.2408375e-09 -4.4184666e-08 9.3296933e-09 -2172.4172 0 Loop time of 0.731861 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.41552738 -2172.41722902 -2172.41722902 Force two-norm initial, final = 8.71383 3.24104e-10 Force max component initial, final = 6.17604 1.65354e-10 Final line search alpha, max atom move = 1 1.65354e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59592 | 0.59592 | 0.59592 | 0.0 | 81.43 Neigh | 0.039974 | 0.039974 | 0.039974 | 0.0 | 5.46 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 3.73 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.06803 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48545 ave 48545 max 48545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48545 Ave neighs/atom = 418.491 Neighbor list builds = 48 Dangerous builds = 28 All done Total wall time: 1:18:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (7.24267 4.18156 198.025) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.6569 8.36312 10.2427 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 = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2130.9837 -2130.9837 51215.353 -4042.1312 -4042.1312 161730.32 -2130.9837 0 100 -2163.7277 -2163.7277 -528.85349 -38.19179 107.55212 -1655.9208 -2163.7277 0 200 -2164 -2164 -105.11487 43.734744 53.013643 -412.093 -2164 0 300 -2164.1066 -2164.1066 138.46468 868.96001 -477.64075 24.074789 -2164.1066 0 400 -2164.1199 -2164.1199 201.73985 284.24442 82.446016 238.52912 -2164.1199 0 500 -2164.1222 -2164.1222 -3.8538298 164.67141 12.988928 -189.22183 -2164.1222 0 600 -2164.1225 -2164.1225 -7.0373784 -44.177164 -18.527602 41.592631 -2164.1225 0 700 -2164.1226 -2164.1226 -4.940473 0.41250034 -12.424577 -2.8093425 -2164.1226 0 800 -2164.3747 -2164.3747 760.06696 -892.99213 -451.90041 3625.0934 -2164.3747 0 900 -2169.4324 -2169.4324 -323.65138 733.01439 -2002.6025 298.63395 -2169.4324 0 1000 -2170.6903 -2170.6903 117.19145 427.63152 7.9451402 -84.002293 -2170.6903 0 1100 -2171.0743 -2171.0743 -459.83393 -259.67745 -1593.7812 473.95684 -2171.0743 0 1200 -2171.5086 -2171.5086 -333.62012 -1204.8115 560.41835 -356.46723 -2171.5086 0 1300 -2171.7608 -2171.7608 731.37716 752.99228 701.71355 739.42566 -2171.7608 0 1400 -2171.8623 -2171.8623 300.04538 771.57834 71.992867 56.564938 -2171.8623 0 1500 -2171.943 -2171.943 -244.69489 -372.33021 -260.68245 -101.07202 -2171.943 0 1600 -2171.9587 -2171.9587 -88.323846 -1221.0552 429.4975 526.58621 -2171.9587 0 1700 -2171.9971 -2171.9971 16.45906 7.6449646 27.156861 14.575355 -2171.9971 0 1800 -2171.9975 -2171.9975 -12.272755 1.1562767 -87.923137 49.948596 -2171.9975 0 1900 -2171.9977 -2171.9977 -21.228275 -34.646832 -14.70353 -14.334464 -2171.9977 0 2000 -2171.9984 -2171.9984 1.4628153 0.90306267 2.4162647 1.0691184 -2171.9984 0 2100 -2171.9985 -2171.9985 -48.077635 -13.133916 -74.272017 -56.826972 -2171.9985 0 2200 -2171.9985 -2171.9985 -0.32659136 4.9407285 -0.2804161 -5.6400865 -2171.9985 0 2300 -2171.9986 -2171.9986 -0.28709795 0.03576024 1.6801174 -2.5771715 -2171.9986 0 2400 -2171.9986 -2171.9986 0.17601821 -0.34557498 0.59970442 0.2739252 -2171.9986 0 2500 -2171.9987 -2171.9987 -1.9617385 0.44111328 -4.7179128 -1.6084161 -2171.9987 0 2600 -2171.9987 -2171.9987 0.30298238 0.46525264 1.0060163 -0.56232182 -2171.9987 0 2700 -2171.9987 -2171.9987 -0.14049456 0.034559624 -0.244349 -0.21169431 -2171.9987 0 2800 -2171.9987 -2171.9987 0.0045254414 0.81445188 -0.59642906 -0.20444649 -2171.9987 0 2900 -2171.9987 -2171.9987 -0.27044703 -0.62239167 0.73762347 -0.9265729 -2171.9987 0 3000 -2171.9987 -2171.9987 -0.1079889 -0.59223248 -0.1287455 0.39701127 -2171.9987 0 3083 -2171.9987 -2171.9987 0.075468244 0.16644656 -0.018933575 0.078891745 -2171.9987 0 Loop time of 5.71977 on 1 procs for 3083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.9837279 -2171.9986544 -2171.9986544 Force two-norm initial, final = 631.15 0.000874195 Force max component initial, final = 605.395 0.000624532 Final line search alpha, max atom move = 1 0.000624532 Iterations, force evaluations = 3083 6161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0872 | 3.0872 | 3.0872 | 0.0 | 53.97 Neigh | 2.0137 | 2.0137 | 2.0137 | 0.0 | 35.21 Comm | 0.25064 | 0.25064 | 0.25064 | 0.0 | 4.38 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3675 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 2408 Dangerous builds = 1668 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083 -2130.7418 -2130.7418 50954.671 10629.119 -18285.89 160520.79 -2130.7418 0 3100 -2161.0484 -2161.0484 1346.3064 25.624479 -7363.4693 11376.764 -2161.0484 0 3200 -2163.1814 -2163.1814 -505.70523 -452.88022 -363.25842 -700.97704 -2163.1814 0 3300 -2163.3469 -2163.3469 -102.12998 -119.96555 -719.09744 532.67306 -2163.3469 0 3400 -2163.5718 -2163.5718 -696.35326 1096.4499 -997.89472 -2187.615 -2163.5718 0 3500 -2169.4743 -2169.4743 -3693.3942 -4912.1721 -4418.2169 -1749.7935 -2169.4743 0 3600 -2171.021 -2171.021 -41.459151 4277.6466 -3891.8046 -510.21948 -2171.021 0 3700 -2171.7906 -2171.7906 71.219578 134.76761 -11.112144 90.003265 -2171.7906 0 3800 -2171.8633 -2171.8633 536.98102 1232.9204 730.58403 -352.56132 -2171.8633 0 3900 -2172.3488 -2172.3488 -86.206488 52.904396 -229.96924 -81.554617 -2172.3488 0 4000 -2172.4025 -2172.4025 59.547729 -214.88113 -211.32742 604.85174 -2172.4025 0 4100 -2172.4367 -2172.4367 -31.230091 24.949063 21.361357 -140.00069 -2172.4367 0 4200 -2172.4658 -2172.4658 47.175986 -25.764744 39.742276 127.55043 -2172.4658 0 4300 -2172.4745 -2172.4745 -66.242848 -34.162583 -273.19473 108.62877 -2172.4745 0 4400 -2172.478 -2172.478 35.501155 180.46915 -155.6833 81.717626 -2172.478 0 4500 -2172.4873 -2172.4873 -183.30127 67.727641 -542.47059 -75.16087 -2172.4873 0 4600 -2172.4888 -2172.4888 26.333642 23.419568 -8.5480577 64.129415 -2172.4888 0 4700 -2172.4889 -2172.4889 17.871403 16.725397 21.886664 15.002148 -2172.4889 0 4800 -2172.4891 -2172.4891 3.6992937 -12.521028 12.751664 10.867245 -2172.4891 0 4900 -2172.4892 -2172.4892 0.90160305 -0.95898515 -1.182516 4.8463103 -2172.4892 0 5000 -2172.4893 -2172.4893 1.5324312 3.2534588 9.6947142 -8.3508795 -2172.4893 0 5100 -2172.4893 -2172.4893 0.1466353 3.8067441 -0.76143916 -2.605399 -2172.4893 0 5200 -2172.4893 -2172.4893 -0.65095328 -0.10619861 -0.73567157 -1.1109896 -2172.4893 0 5300 -2172.4893 -2172.4893 1.5786373 2.3342661 1.0986282 1.3030175 -2172.4893 0 5400 -2172.4893 -2172.4893 -0.40717856 -0.71642249 -0.27339681 -0.23171639 -2172.4893 0 5500 -2172.4893 -2172.4893 0.30117208 0.57124268 -0.29404543 0.62631898 -2172.4893 0 5600 -2172.4893 -2172.4893 -0.090350669 -0.090050473 -0.12592257 -0.055078965 -2172.4893 0 5700 -2172.4893 -2172.4893 0.17869963 0.10880904 -0.64540679 1.0726966 -2172.4893 0 5800 -2172.4893 -2172.4893 -2.5016442 -2.0980477 -1.9382003 -3.4686846 -2172.4893 0 5900 -2172.4893 -2172.4893 -0.088443083 -0.083733851 0.0522833 -0.2338787 -2172.4893 0 6000 -2172.4893 -2172.4893 -0.019537157 0.066559544 -0.023884701 -0.10128631 -2172.4893 0 6100 -2172.4893 -2172.4893 0.018580311 0.037279234 0.094520059 -0.076058361 -2172.4893 0 6200 -2172.4893 -2172.4893 0.015848278 0.010095463 0.060506215 -0.023056843 -2172.4893 0 6300 -2172.4893 -2172.4893 0.0020145678 0.003070296 0.0010965823 0.0018768251 -2172.4893 0 6381 -2172.4893 -2172.4893 -0.00026990263 -0.00058366982 0.00017459002 -0.0004006281 -2172.4893 0 Loop time of 5.64907 on 1 procs for 3298 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.74177601 -2172.48927518 -2172.48927518 Force two-norm initial, final = 630.806 6.44659e-06 Force max component initial, final = 600.951 2.17995e-06 Final line search alpha, max atom move = 1 2.17995e-06 Iterations, force evaluations = 3298 6591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.332 | 3.332 | 3.332 | 0.0 | 58.98 Neigh | 1.6842 | 1.6842 | 1.6842 | 0.0 | 29.81 Comm | 0.24119 | 0.24119 | 0.24119 | 0.0 | 4.27 Output | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.391 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 2032 Dangerous builds = 1423 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -2172.4823 -2172.4823 9.1669457 -269.60171 272.7565 24.34605 -2172.4823 0 6400 -2172.4823 -2172.4823 -0.4169168 0.4148122 -1.8500747 0.18451208 -2172.4823 0 6500 -2172.4823 -2172.4823 0.19071698 0.13491815 0.22971868 0.20751412 -2172.4823 0 6600 -2172.4823 -2172.4823 0.00077421169 -0.0051227811 -0.013166353 0.02061177 -2172.4823 0 6700 -2172.4823 -2172.4823 -0.017334833 -0.019217208 -0.013807416 -0.018979875 -2172.4823 0 6757 -2172.4823 -2172.4823 -0.00397667 -0.022560137 0.0051146825 0.005515444 -2172.4823 0 Loop time of 0.475656 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.48227698 -2172.48232599 -2172.48232599 Force two-norm initial, final = 1.43861 8.94392e-05 Force max component initial, final = 1.02101 8.44533e-05 Final line search alpha, max atom move = 1 8.44533e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.384 | 0.384 | 0.384 | 0.0 | 80.73 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 6.35 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 3.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.07 Other | | 0.0434 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 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 : 6757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6757 -2172.4619 -2172.4619 26.774885 -266.46946 275.72966 71.064456 -2172.4619 0 6800 -2172.462 -2172.462 3.1195608 -2.8552442 3.5430206 8.670906 -2172.462 0 6900 -2172.462 -2172.462 1.4946686 0.34589799 0.40438444 3.7337234 -2172.462 0 7000 -2172.462 -2172.462 -0.017893408 -0.019544603 0.044125051 -0.078260671 -2172.462 0 7100 -2172.462 -2172.462 -0.057129255 -0.067905173 -0.002418648 -0.10106394 -2172.462 0 7200 -2172.462 -2172.462 0.0005485132 -0.0025495179 0.00080937458 0.003385683 -2172.462 0 7300 -2172.462 -2172.462 3.2799304e-05 5.2091469e-05 2.4716214e-05 2.1590228e-05 -2172.462 0 7400 -2172.462 -2172.462 2.6867617e-06 2.1956255e-06 -1.0659563e-06 6.9306161e-06 -2172.462 0 7408 -2172.462 -2172.462 2.1835622e-07 -5.9984816e-07 -2.244667e-07 1.4793835e-06 -2172.462 0 Loop time of 0.842175 on 1 procs for 651 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 = -2172.46188705 -2172.46195916 -2172.46195916 Force two-norm initial, final = 1.46085 6.57919e-09 Force max component initial, final = 1.03214 5.53777e-09 Final line search alpha, max atom move = 1 5.53777e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66545 | 0.66545 | 0.66545 | 0.0 | 79.02 Neigh | 0.069201 | 0.069201 | 0.069201 | 0.0 | 8.22 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 3.75 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.07 Other | | 0.07527 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7408 -2172.4288 -2172.4288 43.439139 -262.76614 277.94741 115.13615 -2172.4288 0 7500 -2172.4289 -2172.4289 -0.91794686 -0.3388147 -1.7029876 -0.71203829 -2172.4289 0 7600 -2172.4289 -2172.4289 0.19613937 0.28519694 0.12254293 0.18067823 -2172.4289 0 7700 -2172.4289 -2172.4289 0.029994151 -0.041380958 0.046982316 0.084381094 -2172.4289 0 7800 -2172.4289 -2172.4289 -0.025314738 -0.092124345 -0.014064359 0.030244489 -2172.4289 0 7900 -2172.4289 -2172.4289 -0.0010117991 -0.0017794972 -0.00039205989 -0.0008638402 -2172.4289 0 8000 -2172.4289 -2172.4289 1.1775572e-05 -6.2517003e-05 9.1664804e-05 6.1789142e-06 -2172.4289 0 8100 -2172.4289 -2172.4289 2.4596016e-05 -1.5638672e-05 5.7884986e-05 3.1541735e-05 -2172.4289 0 8200 -2172.4289 -2172.4289 3.3619759e-08 1.1814777e-07 1.7032335e-07 -1.8761185e-07 -2172.4289 0 8215 -2172.4289 -2172.4289 2.1308466e-08 1.1348491e-06 -7.8472249e-07 -2.8620121e-07 -2172.4289 0 Loop time of 1.03477 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.4288265 -2172.42894088 -2172.42894088 Force two-norm initial, final = 1.49792 5.28956e-09 Force max component initial, final = 1.04045 4.24834e-09 Final line search alpha, max atom move = 1 4.24834e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 79.68 Neigh | 0.077431 | 0.077431 | 0.077431 | 0.0 | 7.48 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 3.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.07 Other | | 0.09334 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48547 ave 48547 max 48547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48547 Ave neighs/atom = 418.509 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8215 -2172.3839 -2172.3839 59.079881 -258.61225 279.42856 156.42334 -2172.3839 0 8300 -2172.3841 -2172.3841 -0.36829928 -0.060647712 -0.70162804 -0.34262208 -2172.3841 0 8400 -2172.3841 -2172.3841 -0.13201184 0.030477617 -0.11372861 -0.31278451 -2172.3841 0 8411 -2172.3841 -2172.3841 -0.0099942343 -0.00065089502 0.0063388404 -0.035670648 -2172.3841 0 Loop time of 0.326392 on 1 procs for 196 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 = -2172.38391485 -2172.38408671 -2172.38408671 Force two-norm initial, final = 1.54559 0.000247048 Force max component initial, final = 1.046 0.000133527 Final line search alpha, max atom move = 1 0.000133527 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20071 | 0.20071 | 0.20071 | 0.0 | 61.49 Neigh | 0.088447 | 0.088447 | 0.088447 | 0.0 | 27.10 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 4.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.06 Other | | 0.0233 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48507 ave 48507 max 48507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48507 Ave neighs/atom = 418.164 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8411 -2172.328 -2172.328 73.639233 -254.04026 280.18688 194.77107 -2172.328 0 8500 -2172.3282 -2172.3282 0.7410891 -0.94372864 1.4122719 1.754724 -2172.3282 0 8600 -2172.3282 -2172.3282 0.20467603 -0.62680908 0.99405611 0.24678106 -2172.3282 0 8700 -2172.3282 -2172.3282 0.010088119 0.00020847465 0.024633687 0.0054221963 -2172.3282 0 8714 -2172.3282 -2172.3282 0.0066473263 -0.0085953722 0.0081294801 0.020407871 -2172.3282 0 Loop time of 0.439647 on 1 procs for 303 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.32800772 -2172.32824868 -2172.32824868 Force two-norm initial, final = 1.59963 0.000147216 Force max component initial, final = 1.04885 7.63945e-05 Final line search alpha, max atom move = 1 7.63945e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30934 | 0.30934 | 0.30934 | 0.0 | 70.36 Neigh | 0.077161 | 0.077161 | 0.077161 | 0.0 | 17.55 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.97 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.06 Other | | 0.03539 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8714 -2172.262 -2172.262 87.115719 -249.10383 280.2239 230.22708 -2172.262 0 8800 -2172.2623 -2172.2623 8.1544599 -9.6802994 18.97962 15.164059 -2172.2623 0 8900 -2172.2623 -2172.2623 1.4884433 0.6322633 0.74831056 3.0847562 -2172.2623 0 9000 -2172.2623 -2172.2623 -0.39866196 -0.29623058 -1.4751524 0.57539714 -2172.2623 0 9100 -2172.2623 -2172.2623 -0.056857472 -0.11031905 -0.10296335 0.042709982 -2172.2623 0 9200 -2172.2623 -2172.2623 -0.0051072656 -0.0030702323 -0.01057054 -0.001681024 -2172.2623 0 9300 -2172.2623 -2172.2623 -0.0087208695 -0.02115891 0.051657191 -0.056660889 -2172.2623 0 9400 -2172.2623 -2172.2623 -0.0020391342 -0.0030389345 0.0021823108 -0.0052607789 -2172.2623 0 9500 -2172.2623 -2172.2623 -0.0027535036 -0.0029883573 -0.0049189175 -0.00035323601 -2172.2623 0 9600 -2172.2623 -2172.2623 -7.611268e-05 -0.00020868699 5.2435845e-05 -7.2086899e-05 -2172.2623 0 9612 -2172.2623 -2172.2623 -3.420808e-06 -6.3716281e-06 -1.0170015e-05 6.2792189e-06 -2172.2623 0 Loop time of 1.20384 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.26198602 -2172.26230276 -2172.26230276 Force two-norm initial, final = 1.65665 6.65818e-08 Force max component initial, final = 1.04901 3.80703e-08 Final line search alpha, max atom move = 1 3.80703e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91437 | 0.91437 | 0.91437 | 0.0 | 75.95 Neigh | 0.13814 | 0.13814 | 0.13814 | 0.0 | 11.48 Comm | 0.04626 | 0.04626 | 0.04626 | 0.0 | 3.84 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.1041 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9612 -2172.1867 -2172.1867 99.439475 -243.83672 279.56665 262.58849 -2172.1867 0 9700 -2172.1871 -2172.1871 -1.7965909 -1.6828847 -1.0659156 -2.6409723 -2172.1871 0 9800 -2172.1871 -2172.1871 0.39774509 0.58623198 0.19420864 0.41279463 -2172.1871 0 9900 -2172.1871 -2172.1871 -0.34167187 -0.40554492 -0.22042824 -0.39904245 -2172.1871 0 10000 -2172.1871 -2172.1871 -0.038723617 -0.11757712 0.078518748 -0.077112479 -2172.1871 0 10100 -2172.1871 -2172.1871 0.081603161 0.12319671 0.059916425 0.061696346 -2172.1871 0 10200 -2172.1871 -2172.1871 -0.00037651115 -0.0030062907 -0.016781492 0.018658249 -2172.1871 0 10300 -2172.1871 -2172.1871 0.0012659912 0.00035550093 0.0020848193 0.0013576535 -2172.1871 0 10400 -2172.1871 -2172.1871 3.4757987e-05 3.6663872e-05 3.9919487e-05 2.7690602e-05 -2172.1871 0 10500 -2172.1871 -2172.1871 2.6548427e-07 -1.4717456e-06 2.8182323e-06 -5.500339e-07 -2172.1871 0 10533 -2172.1871 -2172.1871 2.1728188e-08 2.9205232e-08 8.1858726e-08 -4.5879395e-08 -2172.1871 0 Loop time of 1.20117 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.18673985 -2172.18713745 -2172.18713745 Force two-norm initial, final = 1.7135 4.26869e-10 Force max component initial, final = 1.04657 3.06436e-10 Final line search alpha, max atom move = 1 3.06436e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93718 | 0.93718 | 0.93718 | 0.0 | 78.02 Neigh | 0.11079 | 0.11079 | 0.11079 | 0.0 | 9.22 Comm | 0.045644 | 0.045644 | 0.045644 | 0.0 | 3.80 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.1066 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10533 -2172.1032 -2172.1032 110.63031 -238.30675 278.25661 291.94108 -2172.1032 0 10600 -2172.1036 -2172.1036 -5.9138093 -13.659626 -5.289215 1.2074127 -2172.1036 0 10700 -2172.1036 -2172.1036 -0.11040027 -0.097652285 0.08421811 -0.31776663 -2172.1036 0 10800 -2172.1036 -2172.1036 -0.048191303 0.14793046 0.16367537 -0.45617974 -2172.1036 0 10900 -2172.1036 -2172.1036 -0.11839825 -0.20475958 0.073501708 -0.22393688 -2172.1036 0 11000 -2172.1036 -2172.1036 0.044684845 0.045503555 0.044045776 0.044505205 -2172.1036 0 11100 -2172.1036 -2172.1036 -0.043835805 -0.1108858 0.026661159 -0.047282777 -2172.1036 0 11165 -2172.1036 -2172.1036 0.0077730601 0.00022230079 0.016439819 0.0066570606 -2172.1036 0 Loop time of 0.868129 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.10316396 -2172.10364323 -2172.10364323 Force two-norm initial, final = 1.76816 8.33623e-05 Force max component initial, final = 1.09291 6.15435e-05 Final line search alpha, max atom move = 1 6.15435e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64488 | 0.64488 | 0.64488 | 0.0 | 74.28 Neigh | 0.11496 | 0.11496 | 0.11496 | 0.0 | 13.24 Comm | 0.033868 | 0.033868 | 0.033868 | 0.0 | 3.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.06 Other | | 0.07376 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11165 -2172.0121 -2172.0121 120.6932 -232.55091 276.33635 318.29416 -2172.0121 0 11200 -2172.0127 -2172.0127 -23.752217 -28.823917 -20.764729 -21.668004 -2172.0127 0 11300 -2172.0127 -2172.0127 -15.233898 9.395705 -30.921264 -24.176135 -2172.0127 0 11400 -2172.0127 -2172.0127 0.4971678 -0.19116007 0.93734098 0.74532247 -2172.0127 0 11500 -2172.0127 -2172.0127 -0.82998989 -0.41156187 -1.2338304 -0.8445774 -2172.0127 0 11600 -2172.0127 -2172.0127 0.035901654 0.038855123 0.045466958 0.023382883 -2172.0127 0 11700 -2172.0127 -2172.0127 0.046288318 0.086473831 0.020968058 0.031423065 -2172.0127 0 11800 -2172.0127 -2172.0127 0.026195554 0.11038447 -0.051608865 0.019811061 -2172.0127 0 11900 -2172.0127 -2172.0127 0.0045786262 0.00056381843 0.011880653 0.0012914071 -2172.0127 0 12000 -2172.0127 -2172.0127 0.005769907 0.013374764 -0.0070661255 0.011001082 -2172.0127 0 12100 -2172.0127 -2172.0127 -0.0002726681 -0.00024067687 -3.6507888e-05 -0.00054081953 -2172.0127 0 12200 -2172.0127 -2172.0127 -0.0037115316 -0.0025088647 -0.0034332339 -0.0051924963 -2172.0127 0 12300 -2172.0127 -2172.0127 1.4977993e-05 4.2833023e-05 2.1724744e-05 -1.9623788e-05 -2172.0127 0 12319 -2172.0127 -2172.0127 -3.5842572e-06 -3.1408094e-06 -3.2848182e-06 -4.3271441e-06 -2172.0127 0 Loop time of 1.48881 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.01214382 -2172.01270323 -2172.01270323 Force two-norm initial, final = 1.81893 2.42951e-08 Force max component initial, final = 1.1916 1.61994e-08 Final line search alpha, max atom move = 1 1.61994e-08 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 79.03 Neigh | 0.12033 | 0.12033 | 0.12033 | 0.0 | 8.08 Comm | 0.055985 | 0.055985 | 0.055985 | 0.0 | 3.76 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.07 Other | | 0.1347 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12319 -2171.9145 -2171.9145 129.61875 -226.61077 273.79208 341.67494 -2171.9145 0 12400 -2171.9152 -2171.9152 -3.3684585 -8.4233135 4.6257666 -6.3078285 -2171.9152 0 12500 -2171.9152 -2171.9152 -4.3328476 -0.44814088 -4.1373926 -8.4130093 -2171.9152 0 12600 -2171.9152 -2171.9152 0.40737996 0.96814039 0.63734721 -0.38334773 -2171.9152 0 12700 -2171.9152 -2171.9152 -0.0078981089 -0.043582087 0.012490502 0.0073972588 -2171.9152 0 12800 -2171.9152 -2171.9152 -0.01780946 0.018758138 -0.020244891 -0.051941627 -2171.9152 0 12900 -2171.9152 -2171.9152 -0.0051971523 0.0071006594 -0.0045029907 -0.018189126 -2171.9152 0 12969 -2171.9152 -2171.9152 3.0563562e-05 9.4458642e-06 9.7894453e-05 -1.5649631e-05 -2171.9152 0 Loop time of 0.92205 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.91454948 -2171.91518519 -2171.91518519 Force two-norm initial, final = 1.86446 5.19857e-07 Force max component initial, final = 1.27916 3.66495e-07 Final line search alpha, max atom move = 1 3.66495e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66341 | 0.66341 | 0.66341 | 0.0 | 71.95 Neigh | 0.14586 | 0.14586 | 0.14586 | 0.0 | 15.82 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 3.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.07576 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12969 -2171.8112 -2171.8112 137.4536 -220.5234 270.71131 362.17289 -2171.8112 0 13000 -2171.8119 -2171.8119 -18.928026 -67.64375 -110.59698 121.45665 -2171.8119 0 13100 -2171.8119 -2171.8119 -5.8708954 0.58675921 -4.9273866 -13.272059 -2171.8119 0 13200 -2171.8119 -2171.8119 0.19723643 0.25790534 1.1435111 -0.80970719 -2171.8119 0 13300 -2171.8119 -2171.8119 -0.098238336 -0.17102693 0.010029547 -0.13371763 -2171.8119 0 13400 -2171.8119 -2171.8119 -0.10927131 -0.13971626 -0.16379578 -0.024301892 -2171.8119 0 13500 -2171.8119 -2171.8119 -0.0057500579 0.17483354 -0.050113936 -0.14196978 -2171.8119 0 13600 -2171.8119 -2171.8119 -0.009668468 0.0050352998 0.032579355 -0.066620059 -2171.8119 0 13700 -2171.8119 -2171.8119 -0.0607027 0.10442095 -0.076861242 -0.20966781 -2171.8119 0 13779 -2171.8119 -2171.8119 -0.0015702175 0.0057552961 -0.0077362638 -0.0027296847 -2171.8119 0 Loop time of 1.08007 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.8112282 -2171.81193462 -2171.81193462 Force two-norm initial, final = 1.90405 3.97867e-05 Force max component initial, final = 1.35594 2.89638e-05 Final line search alpha, max atom move = 1 2.89638e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82497 | 0.82497 | 0.82497 | 0.0 | 76.38 Neigh | 0.11927 | 0.11927 | 0.11927 | 0.0 | 11.04 Comm | 0.041119 | 0.041119 | 0.041119 | 0.0 | 3.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.09385 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13779 -2171.7031 -2171.7031 153.5679 -192.37677 271.8058 381.27466 -2171.7031 0 13800 -2171.7037 -2171.7037 -0.24842906 15.442404 -19.39211 3.2044183 -2171.7037 0 13900 -2171.7038 -2171.7038 6.5044101 -5.4061764 18.496856 6.4225508 -2171.7038 0 14000 -2171.7038 -2171.7038 0.28602733 0.74593214 0.049563084 0.062586774 -2171.7038 0 14100 -2171.7038 -2171.7038 -0.21842781 0.01485613 -0.28977028 -0.38036929 -2171.7038 0 14200 -2171.7038 -2171.7038 -0.030245255 -0.062306192 0.021753848 -0.050183421 -2171.7038 0 14206 -2171.7038 -2171.7038 -0.056687219 -0.020325684 -0.18084475 0.031108781 -2171.7038 0 Loop time of 0.681475 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.70306437 -2171.70383748 -2171.70383748 Force two-norm initial, final = 1.91791 0.000903971 Force max component initial, final = 1.4275 0.000677087 Final line search alpha, max atom move = 1 0.000677087 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43515 | 0.43515 | 0.43515 | 0.0 | 63.85 Neigh | 0.16768 | 0.16768 | 0.16768 | 0.0 | 24.61 Comm | 0.02817 | 0.02817 | 0.02817 | 0.0 | 4.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.04999 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 200 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14206 -2171.5909 -2171.5909 149.81731 -208.2106 262.79778 394.86476 -2171.5909 0 14300 -2171.5917 -2171.5917 1.1063472 2.4011958 -0.47778139 1.3956272 -2171.5917 0 14400 -2171.5917 -2171.5917 -0.84693982 -1.3125486 -1.6628028 0.43453194 -2171.5917 0 14500 -2171.5917 -2171.5917 0.019330077 -0.22993181 -0.19756975 0.48549179 -2171.5917 0 14600 -2171.5917 -2171.5917 0.26613374 0.26287416 0.36568633 0.16984072 -2171.5917 0 14700 -2171.5917 -2171.5917 0.043578946 0.083813037 0.21016827 -0.16324447 -2171.5917 0 14737 -2171.5917 -2171.5917 0.21457841 0.22886296 0.13808968 0.2767826 -2171.5917 0 Loop time of 0.776709 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.59086693 -2171.59169183 -2171.59169183 Force two-norm initial, final = 1.96313 0.00146181 Force max component initial, final = 1.47843 0.0010363 Final line search alpha, max atom move = 1 0.0010363 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54189 | 0.54189 | 0.54189 | 0.0 | 69.77 Neigh | 0.13967 | 0.13967 | 0.13967 | 0.0 | 17.98 Comm | 0.032217 | 0.032217 | 0.032217 | 0.0 | 4.15 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.06233 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14737 -2171.4756 -2171.4756 182.8212 -156.89289 260.17538 445.1811 -2171.4756 0 14800 -2171.4765 -2171.4765 -1.2194631 0.21376589 -2.3641241 -1.508031 -2171.4765 0 14900 -2171.4765 -2171.4765 1.524082 3.8573025 2.1814445 -1.4665011 -2171.4765 0 15000 -2171.4765 -2171.4765 -0.12516479 -0.12775109 -0.10467015 -0.14307314 -2171.4765 0 15100 -2171.4765 -2171.4765 0.012439078 0.011903918 0.013772283 0.011641034 -2171.4765 0 15200 -2171.4765 -2171.4765 -0.003098951 -0.0072954314 -0.0026682995 0.00066687782 -2171.4765 0 15300 -2171.4765 -2171.4765 -0.0074904723 -0.0096407428 -0.0062791516 -0.0065515226 -2171.4765 0 15400 -2171.4765 -2171.4765 0.00082366888 -0.0010339892 0.0017039858 0.00180101 -2171.4765 0 15456 -2171.4765 -2171.4765 0.0014024545 0.00213205 0.0028171766 -0.00074186309 -2171.4765 0 Loop time of 0.966387 on 1 procs for 719 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 = -2171.47560201 -2171.47652555 -2171.47652555 Force two-norm initial, final = 2.0427 1.35755e-05 Force max component initial, final = 1.66687 1.05484e-05 Final line search alpha, max atom move = 1 1.05484e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73226 | 0.73226 | 0.73226 | 0.0 | 75.77 Neigh | 0.11283 | 0.11283 | 0.11283 | 0.0 | 11.68 Comm | 0.037126 | 0.037126 | 0.037126 | 0.0 | 3.84 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.0834 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15456 -2171.3578 -2171.3578 158.17288 -195.59396 253.43845 416.67415 -2171.3578 0 15500 -2171.3587 -2171.3587 6.6158452 9.4988593 18.425993 -8.0773169 -2171.3587 0 15600 -2171.3587 -2171.3587 -6.9518728 -0.76809922 -16.767586 -3.3199335 -2171.3587 0 15700 -2171.3587 -2171.3587 0.16183791 0.53357957 0.075908987 -0.12397483 -2171.3587 0 15800 -2171.3587 -2171.3587 0.084674524 0.11029186 0.014752715 0.128979 -2171.3587 0 15900 -2171.3587 -2171.3587 -0.013186007 -0.025937318 0.0036348956 -0.017255598 -2171.3587 0 16000 -2171.3587 -2171.3587 -0.0054412402 -0.009551474 -0.0038427404 -0.0029295062 -2171.3587 0 16026 -2171.3587 -2171.3587 -0.0041933537 -0.0057340094 -0.0037322372 -0.0031138144 -2171.3587 0 Loop time of 0.810523 on 1 procs for 570 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 = -2171.3578311 -2171.35874085 -2171.35874085 Force two-norm initial, final = 1.9934 2.95131e-05 Force max component initial, final = 1.56019 2.14719e-05 Final line search alpha, max atom move = 1 2.14719e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57997 | 0.57997 | 0.57997 | 0.0 | 71.55 Neigh | 0.13157 | 0.13157 | 0.13157 | 0.0 | 16.23 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 3.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.06642 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16026 -2171.238 -2171.238 161.07499 -189.21844 248.17443 424.26896 -2171.238 0 16100 -2171.2389 -2171.2389 -23.63111 -6.571352 -57.691331 -6.6306469 -2171.2389 0 16200 -2171.239 -2171.239 1.0006529 -4.0980766 3.4921379 3.6078972 -2171.239 0 16300 -2171.239 -2171.239 -0.27507681 -0.39065563 0.20276238 -0.63733717 -2171.239 0 16400 -2171.239 -2171.239 0.029598356 0.024762723 0.025051712 0.038980633 -2171.239 0 16500 -2171.239 -2171.239 0.080571998 0.092385634 0.13756084 0.011769524 -2171.239 0 16600 -2171.239 -2171.239 0.010394769 0.011555593 0.017783442 0.0018452705 -2171.239 0 16700 -2171.239 -2171.239 0.093404185 0.18692612 -0.017702259 0.11098869 -2171.239 0 16800 -2171.239 -2171.239 -0.0035688927 0.002977637 0.0047141649 -0.01839848 -2171.239 0 16900 -2171.239 -2171.239 0.00027338508 0.00028427726 0.0002262596 0.00030961837 -2171.239 0 17000 -2171.239 -2171.239 -1.8703168e-07 8.1592276e-08 -5.0660093e-08 -5.9202723e-07 -2171.239 0 17010 -2171.239 -2171.239 2.7436238e-08 1.0612719e-07 2.1303931e-07 -2.3685778e-07 -2171.239 0 Loop time of 1.30742 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.23801971 -2171.23895812 -2171.23895812 Force two-norm initial, final = 1.99889 3.70914e-09 Force max component initial, final = 1.58869 8.86912e-10 Final line search alpha, max atom move = 1 8.86912e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 76.61 Neigh | 0.14065 | 0.14065 | 0.14065 | 0.0 | 10.76 Comm | 0.050171 | 0.050171 | 0.050171 | 0.0 | 3.84 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.114 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17010 -2171.1169 -2171.1169 181.8532 -164.10562 268.73011 440.93511 -2171.1169 0 17100 -2171.1179 -2171.1179 -5.9705399 5.0371295 -26.97955 4.0308007 -2171.1179 0 17200 -2171.1179 -2171.1179 -0.55872358 -1.7244793 -1.0089982 1.0573067 -2171.1179 0 17300 -2171.1179 -2171.1179 -0.18902649 0.66173132 -0.97608803 -0.25272276 -2171.1179 0 17400 -2171.1179 -2171.1179 0.21895273 0.30030651 0.072685751 0.28386592 -2171.1179 0 17500 -2171.1179 -2171.1179 -0.25498143 -0.51614973 -0.19891693 -0.049877629 -2171.1179 0 17600 -2171.1179 -2171.1179 -0.17864427 -0.22218604 -0.22123862 -0.092508143 -2171.1179 0 17700 -2171.1179 -2171.1179 -0.073689404 -0.13244106 -0.034430623 -0.054196532 -2171.1179 0 17800 -2171.1179 -2171.1179 0.082247243 0.040610417 0.085416616 0.1207147 -2171.1179 0 17900 -2171.1179 -2171.1179 6.3541874e-05 0.00090591514 -0.001239881 0.00052459144 -2171.1179 0 18000 -2171.1179 -2171.1179 5.8380769e-07 1.6446249e-06 5.3964155e-08 5.2833993e-08 -2171.1179 0 18100 -2171.1179 -2171.1179 -9.8554767e-08 -1.8831827e-07 -1.5279388e-08 -9.2066647e-08 -2171.1179 0 18200 -2171.1179 -2171.1179 1.5213157e-07 1.8548636e-09 2.7106791e-07 1.8347193e-07 -2171.1179 0 18233 -2171.1179 -2171.1179 -1.5551652e-08 -8.5817515e-09 -6.5777756e-09 -3.149543e-08 -2171.1179 0 Loop time of 1.66927 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.11694732 -2171.117931 -2171.117931 Force two-norm initial, final = 2.05585 1.65711e-10 Force max component initial, final = 1.65115 1.17939e-10 Final line search alpha, max atom move = 1 1.17939e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 74.70 Neigh | 0.21624 | 0.21624 | 0.21624 | 0.0 | 12.95 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 3.83 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.1409 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48427 ave 48427 max 48427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48427 Ave neighs/atom = 417.474 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18233 -2170.9953 -2170.9953 164.26955 -176.47057 236.48466 432.79457 -2170.9953 0 18300 -2170.9962 -2170.9962 -3.5953286 32.511126 -20.232768 -23.064344 -2170.9962 0 18400 -2170.9963 -2170.9963 -0.34667395 -1.0174128 0.079571863 -0.10218092 -2170.9963 0 18500 -2170.9963 -2170.9963 0.30340521 0.45957341 0.27601913 0.1746231 -2170.9963 0 18600 -2170.9963 -2170.9963 -0.098713282 -0.056963859 -0.16960159 -0.069574396 -2170.9963 0 18700 -2170.9963 -2170.9963 -0.0098732655 -0.066638344 -0.050020151 0.087038698 -2170.9963 0 18800 -2170.9963 -2170.9963 0.019571411 0.014849756 0.0086512727 0.035213204 -2170.9963 0 18900 -2170.9963 -2170.9963 -0.0015547893 0.0058299094 -0.0044578258 -0.0060364515 -2170.9963 0 19000 -2170.9963 -2170.9963 -2.8947879e-07 -3.0513393e-07 -3.2462502e-07 -2.3867741e-07 -2170.9963 0 19100 -2170.9963 -2170.9963 -5.3830624e-08 -1.6037332e-07 -5.6273017e-08 5.5154466e-08 -2170.9963 0 19103 -2170.9963 -2170.9963 3.2921991e-08 3.2032265e-08 5.5700476e-08 1.103323e-08 -2170.9963 0 Loop time of 1.21883 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.9952565 -2170.99626091 -2170.99626091 Force two-norm initial, final = 1.98938 3.41661e-10 Force max component initial, final = 1.62073 2.08592e-10 Final line search alpha, max atom move = 1 2.08592e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88476 | 0.88476 | 0.88476 | 0.0 | 72.59 Neigh | 0.18582 | 0.18582 | 0.18582 | 0.0 | 15.25 Comm | 0.047153 | 0.047153 | 0.047153 | 0.0 | 3.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.1001 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19103 -2170.8737 -2170.8737 164.58065 -170.06124 230.08494 433.71826 -2170.8737 0 19200 -2170.8746 -2170.8746 -2.2434539 -4.8610496 -1.0487272 -0.82058512 -2170.8746 0 19300 -2170.8746 -2170.8746 -0.10495834 -0.25136468 -0.24729974 0.18378941 -2170.8746 0 19400 -2170.8746 -2170.8746 0.0069062392 -0.1789991 -0.0880572 0.28777502 -2170.8746 0 19500 -2170.8746 -2170.8746 -0.11648321 -0.1053701 -0.059296082 -0.18478343 -2170.8746 0 19600 -2170.8746 -2170.8746 0.00062757443 0.00024567723 0.00087604369 0.00076100237 -2170.8746 0 19689 -2170.8746 -2170.8746 0.00013587345 0.00027827298 0.00011934973 9.9976266e-06 -2170.8746 0 Loop time of 0.826672 on 1 procs for 586 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 = -2170.87366865 -2170.87463843 -2170.87463843 Force two-norm initial, final = 1.97394 1.78432e-06 Force max component initial, final = 1.62426 1.04219e-06 Final line search alpha, max atom move = 1 1.04219e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59616 | 0.59616 | 0.59616 | 0.0 | 72.12 Neigh | 0.13018 | 0.13018 | 0.13018 | 0.0 | 15.75 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 3.90 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.06742 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19689 -2170.7524 -2170.7524 201.89639 -143.45869 225.83228 523.31558 -2170.7524 0 19700 -2170.7532 -2170.7532 -5.9837783 46.3144 -1.7381288 -62.527606 -2170.7532 0 19800 -2170.7534 -2170.7534 -7.6168332 -11.711843 -27.066413 15.927757 -2170.7534 0 19900 -2170.7535 -2170.7535 7.2401803 7.5577944 11.602833 2.5599138 -2170.7535 0 20000 -2170.7535 -2170.7535 0.97100138 2.1900285 0.91039929 -0.18742367 -2170.7535 0 20100 -2170.7535 -2170.7535 -0.038332914 -0.62180982 0.23360672 0.27320435 -2170.7535 0 20200 -2170.7535 -2170.7535 -0.022524319 0.084318964 -0.018861532 -0.13303039 -2170.7535 0 20300 -2170.7535 -2170.7535 -0.0019642736 0.0049040375 0.00044423031 -0.011241089 -2170.7535 0 20400 -2170.7535 -2170.7535 -0.0010352442 -0.0031772666 -0.0043639875 0.0044355214 -2170.7535 0 20500 -2170.7535 -2170.7535 -7.5555733e-05 -7.9225218e-05 -2.0061034e-05 -0.00012738095 -2170.7535 0 20600 -2170.7535 -2170.7535 -3.4587258e-05 -6.6691617e-05 -4.6903316e-05 9.8331596e-06 -2170.7535 0 20700 -2170.7535 -2170.7535 -2.1731464e-06 3.3958213e-06 1.0803138e-06 -1.0995574e-05 -2170.7535 0 20752 -2170.7535 -2170.7535 -2.0341736e-07 4.2078253e-06 5.6349467e-06 -1.0453024e-05 -2170.7535 0 Loop time of 1.44751 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.75239371 -2170.75346791 -2170.75346791 Force two-norm initial, final = 2.22659 7.82351e-08 Force max component initial, final = 1.95987 3.91472e-08 Final line search alpha, max atom move = 1 3.91472e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 74.57 Neigh | 0.18938 | 0.18938 | 0.18938 | 0.0 | 13.08 Comm | 0.055536 | 0.055536 | 0.055536 | 0.0 | 3.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1221 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 226 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20752 -2170.6323 -2170.6323 163.29298 -157.3673 216.97986 430.26639 -2170.6323 0 20800 -2170.6332 -2170.6332 -2.9224268 -17.460951 -3.2057412 11.899412 -2170.6332 0 20900 -2170.6333 -2170.6333 -0.74447217 -0.92603431 -0.39802322 -0.90935899 -2170.6333 0 21000 -2170.6333 -2170.6333 -0.11151083 -0.23605153 0.042146644 -0.14062761 -2170.6333 0 21100 -2170.6333 -2170.6333 -0.19740752 -2.5265934 0.50423957 1.4301312 -2170.6333 0 21200 -2170.6333 -2170.6333 -0.015171642 0.0034295433 0.049106875 -0.098051345 -2170.6333 0 21300 -2170.6333 -2170.6333 0.019575743 0.078195459 0.022733005 -0.042201236 -2170.6333 0 21400 -2170.6333 -2170.6333 -0.00016187801 0.020205656 0.014255591 -0.034946882 -2170.6333 0 Loop time of 0.909846 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.63233009 -2170.63328029 -2170.63328029 Force two-norm initial, final = 1.92684 0.000174031 Force max component initial, final = 1.61146 0.000130884 Final line search alpha, max atom move = 1 0.000130884 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65848 | 0.65848 | 0.65848 | 0.0 | 72.37 Neigh | 0.14079 | 0.14079 | 0.14079 | 0.0 | 15.47 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 3.88 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.07456 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21400 -2170.5134 -2170.5134 161.86094 -151.17752 210.27751 426.48284 -2170.5134 0 21500 -2170.5143 -2170.5143 -4.9147284 6.7522218 -11.607431 -9.8889764 -2170.5143 0 21600 -2170.5143 -2170.5143 -0.10073047 -0.23256006 -0.10257937 0.032948009 -2170.5143 0 21700 -2170.5143 -2170.5143 -0.11907985 -0.10215262 -0.2144512 -0.040635737 -2170.5143 0 21800 -2170.5143 -2170.5143 -0.034082586 0.11071727 -0.13606715 -0.076897874 -2170.5143 0 21830 -2170.5143 -2170.5143 -0.021241109 -0.069268865 -0.020419559 0.025965097 -2170.5143 0 Loop time of 0.629814 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.51336207 -2170.5142928 -2170.5142928 Force two-norm initial, final = 1.89695 0.000291009 Force max component initial, final = 1.59735 0.000259455 Final line search alpha, max atom move = 1 0.000259455 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43757 | 0.43757 | 0.43757 | 0.0 | 69.48 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 18.63 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 3.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.07 Other | | 0.04946 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21830 -2170.396 -2170.396 159.84977 -145.1586 203.37653 421.33138 -2170.396 0 21900 -2170.3969 -2170.3969 -2.3063472 -2.5639273 -5.6474825 1.2923683 -2170.3969 0 22000 -2170.3969 -2170.3969 -0.44912429 -0.14192125 -0.47855996 -0.72689167 -2170.3969 0 22100 -2170.3969 -2170.3969 -0.32193066 -0.95649722 0.4753103 -0.48460506 -2170.3969 0 22200 -2170.3969 -2170.3969 0.088069343 -0.087183853 0.10151323 0.24987865 -2170.3969 0 22300 -2170.3969 -2170.3969 -0.027927074 -0.03695271 -0.019835521 -0.02699299 -2170.3969 0 22400 -2170.3969 -2170.3969 -0.0015426249 0.012364809 -0.014788448 -0.0022042357 -2170.3969 0 22474 -2170.3969 -2170.3969 0.011134482 0.0078894732 0.016258689 0.0092552832 -2170.3969 0 Loop time of 0.947378 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.3960033 -2170.3969093 -2170.3969093 Force two-norm initial, final = 1.86267 7.61317e-05 Force max component initial, final = 1.57811 6.08989e-05 Final line search alpha, max atom move = 1 6.08989e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65667 | 0.65667 | 0.65667 | 0.0 | 69.31 Neigh | 0.17805 | 0.17805 | 0.17805 | 0.0 | 18.79 Comm | 0.037441 | 0.037441 | 0.037441 | 0.0 | 3.95 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.07456 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48347 ave 48347 max 48347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48347 Ave neighs/atom = 416.784 Neighbor list builds = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22474 -2170.2806 -2170.2806 157.37506 -139.03649 196.41671 414.74496 -2170.2806 0 22500 -2170.2814 -2170.2814 -13.27266 -27.492047 0.43938807 -12.765322 -2170.2814 0 22600 -2170.2815 -2170.2815 4.6785029 4.9700799 9.094772 -0.029343181 -2170.2815 0 22700 -2170.2815 -2170.2815 0.16260344 0.92236747 -0.50293147 0.068374308 -2170.2815 0 22800 -2170.2815 -2170.2815 -0.24430508 -0.48446896 0.13180401 -0.38025028 -2170.2815 0 22900 -2170.2815 -2170.2815 -0.091005524 -0.019728562 -0.20491853 -0.048369479 -2170.2815 0 22989 -2170.2815 -2170.2815 0.089889921 0.14085726 0.031594568 0.097217938 -2170.2815 0 Loop time of 0.752902 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.28062506 -2170.28150071 -2170.28150071 Force two-norm initial, final = 1.82364 0.000941911 Force max component initial, final = 1.5535 0.000527634 Final line search alpha, max atom move = 1 0.000527634 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 69.59 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 18.52 Comm | 0.029628 | 0.029628 | 0.029628 | 0.0 | 3.94 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.06 Other | | 0.05942 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22989 -2170.1676 -2170.1676 154.46946 -132.92377 189.3238 407.00834 -2170.1676 0 23000 -2170.1682 -2170.1682 -59.659775 -156.74889 88.842186 -111.07263 -2170.1682 0 23100 -2170.1684 -2170.1684 -12.962798 -26.05231 -2.7768034 -10.05928 -2170.1684 0 23200 -2170.1684 -2170.1684 -0.0249432 0.10740417 -0.029007601 -0.15322617 -2170.1684 0 23300 -2170.1684 -2170.1684 0.74450706 0.57460637 1.2746437 0.38427112 -2170.1684 0 23400 -2170.1684 -2170.1684 -0.12194028 0.28807076 -0.24748136 -0.40641023 -2170.1684 0 23500 -2170.1684 -2170.1684 -0.00029728301 -0.00040728427 -0.00023235896 -0.00025220579 -2170.1684 0 23584 -2170.1684 -2170.1684 -2.717134e-06 -1.0808297e-05 1.5821954e-05 -1.3165059e-05 -2170.1684 0 Loop time of 0.828555 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.16756706 -2170.16840696 -2170.16840696 Force two-norm initial, final = 1.78078 1.00264e-07 Force max component initial, final = 1.52457 5.92673e-08 Final line search alpha, max atom move = 1 5.92673e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.605 | 0.605 | 0.605 | 0.0 | 73.02 Neigh | 0.1225 | 0.1225 | 0.1225 | 0.0 | 14.79 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 3.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.06843 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23584 -2170.0572 -2170.0572 169.66295 -120.06043 219.71443 409.33485 -2170.0572 0 23600 -2170.0579 -2170.0579 -13.078574 12.241423 48.388772 -99.865917 -2170.0579 0 23700 -2170.0581 -2170.0581 -13.426915 -13.873057 -11.606634 -14.801055 -2170.0581 0 23800 -2170.0581 -2170.0581 -0.16475507 0.044981376 -0.37978243 -0.15946415 -2170.0581 0 23900 -2170.0581 -2170.0581 -0.032506023 -0.032917663 -0.034722429 -0.029877977 -2170.0581 0 24000 -2170.0581 -2170.0581 0.030243016 0.041210477 0.00090750451 0.048611065 -2170.0581 0 24100 -2170.0581 -2170.0581 0.031193886 0.0087190755 0.042446546 0.042416038 -2170.0581 0 24200 -2170.0581 -2170.0581 -0.0031748148 -0.004124324 0.03026422 -0.035664341 -2170.0581 0 24300 -2170.0581 -2170.0581 0.00094798642 0.026949654 -0.023038488 -0.0010672065 -2170.0581 0 24400 -2170.0581 -2170.0581 -0.00038365732 0.0004882491 -0.0017027005 6.347944e-05 -2170.0581 0 24500 -2170.0581 -2170.0581 -1.7499761e-05 -6.0475116e-06 -3.2163684e-05 -1.4288088e-05 -2170.0581 0 24547 -2170.0581 -2170.0581 6.2684467e-07 3.0109228e-07 1.0247465e-06 5.5469525e-07 -2170.0581 0 Loop time of 1.27693 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.05723941 -2170.05806712 -2170.05806712 Force two-norm initial, final = 1.82308 5.2827e-09 Force max component initial, final = 1.53334 3.83872e-09 Final line search alpha, max atom move = 1 3.83872e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97914 | 0.97914 | 0.97914 | 0.0 | 76.68 Neigh | 0.13798 | 0.13798 | 0.13798 | 0.0 | 10.81 Comm | 0.048175 | 0.048175 | 0.048175 | 0.0 | 3.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.07 Other | | 0.1105 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24547 -2169.9499 -2169.9499 147.04421 -121.2571 174.61321 387.77651 -2169.9499 0 24600 -2169.9506 -2169.9506 3.9668159 -17.096335 38.850461 -9.8536791 -2169.9506 0 24700 -2169.9506 -2169.9506 -0.36454275 -0.47291719 -0.55529517 -0.065415884 -2169.9506 0 24800 -2169.9506 -2169.9506 -0.30886154 -0.45705124 -0.54768677 0.078153397 -2169.9506 0 24900 -2169.9506 -2169.9506 2.1804775 -1.7173595 4.0253942 4.2333977 -2169.9506 0 25000 -2169.9506 -2169.9506 0.16132875 0.42281389 -0.10878949 0.16996187 -2169.9506 0 25100 -2169.9506 -2169.9506 0.00061860263 -0.0020011167 0.0038333757 2.3548908e-05 -2169.9506 0 25200 -2169.9506 -2169.9506 -0.019777143 -0.022402996 -0.02603055 -0.010897885 -2169.9506 0 25300 -2169.9506 -2169.9506 -0.00054931521 -0.0013270991 -0.0005001797 0.00017933314 -2169.9506 0 25400 -2169.9506 -2169.9506 -3.5860335e-06 3.3094554e-06 -1.7582475e-05 3.5149189e-06 -2169.9506 0 25500 -2169.9506 -2169.9506 -2.393571e-08 -3.3251587e-08 -3.7383171e-07 3.3527617e-07 -2169.9506 0 25565 -2169.9506 -2169.9506 -1.7595474e-09 -8.9970711e-09 -2.4774263e-10 3.9661714e-09 -2169.9506 0 Loop time of 1.35765 on 1 procs for 1018 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 = -2169.94988795 -2169.95064883 -2169.95064883 Force two-norm initial, final = 1.68258 9.46029e-11 Force max component initial, final = 1.45264 3.37054e-11 Final line search alpha, max atom move = 1 3.37054e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 76.19 Neigh | 0.15357 | 0.15357 | 0.15357 | 0.0 | 11.31 Comm | 0.051472 | 0.051472 | 0.051472 | 0.0 | 3.79 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.1172 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25565 -2169.8457 -2169.8457 142.85513 -115.48494 167.27701 376.7733 -2169.8457 0 25600 -2169.8463 -2169.8463 21.435153 -18.888524 32.985038 50.208946 -2169.8463 0 25700 -2169.8464 -2169.8464 -11.83333 -24.009073 -12.507353 1.0164357 -2169.8464 0 25800 -2169.8464 -2169.8464 0.5187574 0.65802147 -0.58073394 1.4789847 -2169.8464 0 25900 -2169.8464 -2169.8464 -0.70640597 0.14256683 -0.52689403 -1.7348907 -2169.8464 0 26000 -2169.8464 -2169.8464 -0.021778829 -0.0071779291 0.035466399 -0.093624957 -2169.8464 0 26100 -2169.8464 -2169.8464 -0.044437589 0.0053502441 0.078494816 -0.21715783 -2169.8464 0 26200 -2169.8464 -2169.8464 0.058839583 0.056548747 0.039306908 0.080663095 -2169.8464 0 26300 -2169.8464 -2169.8464 0.0080121136 -0.046828244 0.031663548 0.039201037 -2169.8464 0 26329 -2169.8464 -2169.8464 -0.0043885761 -0.02398794 -0.00381871 0.014640922 -2169.8464 0 Loop time of 1.09609 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.84567915 -2169.84639617 -2169.84639617 Force two-norm initial, final = 1.62905 0.000184291 Force max component initial, final = 1.41147 8.98678e-05 Final line search alpha, max atom move = 1 8.98678e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77721 | 0.77721 | 0.77721 | 0.0 | 70.91 Neigh | 0.18694 | 0.18694 | 0.18694 | 0.0 | 17.06 Comm | 0.043157 | 0.043157 | 0.043157 | 0.0 | 3.94 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.08794 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 222 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26329 -2169.7449 -2169.7449 166.42406 -103.1139 199.16008 403.226 -2169.7449 0 26400 -2169.7456 -2169.7456 5.4068619 8.244517 14.905995 -6.9299259 -2169.7456 0 26500 -2169.7457 -2169.7457 -1.2800054 0.76653617 1.8713547 -6.4779072 -2169.7457 0 26600 -2169.7457 -2169.7457 -0.44029797 -0.36061599 -1.0469522 0.086674319 -2169.7457 0 26700 -2169.7457 -2169.7457 0.17555698 -0.62722764 0.94829616 0.20560242 -2169.7457 0 26800 -2169.7457 -2169.7457 -0.14636361 -0.18898307 -0.14040504 -0.10970272 -2169.7457 0 26900 -2169.7457 -2169.7457 -0.055661055 -0.14136817 -0.021147608 -0.0044673852 -2169.7457 0 27000 -2169.7457 -2169.7457 0.0075377629 -0.06779457 0.043231089 0.04717677 -2169.7457 0 27100 -2169.7457 -2169.7457 -0.027657568 -0.027125793 -0.030504634 -0.025342276 -2169.7457 0 27200 -2169.7457 -2169.7457 -0.025696222 -0.021596962 -0.0011650693 -0.054326634 -2169.7457 0 27267 -2169.7457 -2169.7457 0.021836208 0.020295786 0.03037427 0.014838569 -2169.7457 0 Loop time of 1.2513 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.74493788 -2169.74566102 -2169.74566102 Force two-norm initial, final = 1.75105 0.000199744 Force max component initial, final = 1.51061 0.000113795 Final line search alpha, max atom move = 1 0.000113795 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95302 | 0.95302 | 0.95302 | 0.0 | 76.16 Neigh | 0.14221 | 0.14221 | 0.14221 | 0.0 | 11.36 Comm | 0.047591 | 0.047591 | 0.047591 | 0.0 | 3.80 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1075 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27267 -2169.648 -2169.648 133.38387 -104.02011 152.27797 351.89374 -2169.648 0 27300 -2169.6486 -2169.6486 9.1215483 4.7406156 54.130853 -31.506823 -2169.6486 0 27400 -2169.6486 -2169.6486 2.3704933 4.2421595 0.98060512 1.8887151 -2169.6486 0 27500 -2169.6486 -2169.6486 -0.49535335 -0.17474595 -0.71817327 -0.59314082 -2169.6486 0 27600 -2169.6486 -2169.6486 0.029335506 0.032237877 0.031377893 0.024390747 -2169.6486 0 27700 -2169.6486 -2169.6486 0.017538888 0.028386445 0.032542111 -0.0083118911 -2169.6486 0 27800 -2169.6486 -2169.6486 0.061461127 0.032562305 -0.064518521 0.2163396 -2169.6486 0 27900 -2169.6486 -2169.6486 0.0058137823 -0.0018289388 0.0031432734 0.016127012 -2169.6486 0 27904 -2169.6486 -2169.6486 0.020329132 -0.015681428 0.034847027 0.041821797 -2169.6486 0 Loop time of 0.907932 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.64798363 -2169.64860775 -2169.64860775 Force two-norm initial, final = 1.5121 0.00021342 Force max component initial, final = 1.31836 0.000156683 Final line search alpha, max atom move = 1 0.000156683 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6465 | 0.6465 | 0.6465 | 0.0 | 71.21 Neigh | 0.15145 | 0.15145 | 0.15145 | 0.0 | 16.68 Comm | 0.03576 | 0.03576 | 0.03576 | 0.0 | 3.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.07354 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 180 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 : 27904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27904 -2169.5548 -2169.5548 128.27392 -98.485867 144.8302 338.47743 -2169.5548 0 28000 -2169.5553 -2169.5553 -8.5156048 -12.360031 -2.7456733 -10.44111 -2169.5553 0 28100 -2169.5554 -2169.5554 -0.37084916 -0.49965213 -0.2446706 -0.36822475 -2169.5554 0 28200 -2169.5554 -2169.5554 0.32331773 0.40085583 0.38243933 0.18665801 -2169.5554 0 28300 -2169.5554 -2169.5554 -0.05441252 -1.1547898 -0.050822445 1.0423747 -2169.5554 0 28400 -2169.5554 -2169.5554 0.20984108 0.17136301 0.15123934 0.30692087 -2169.5554 0 28500 -2169.5554 -2169.5554 0.028439702 0.00029254092 0.04245084 0.042575725 -2169.5554 0 28600 -2169.5554 -2169.5554 0.021870144 0.065624106 0.083600387 -0.083614062 -2169.5554 0 28700 -2169.5554 -2169.5554 0.040554229 0.025379324 -0.0036763455 0.099959709 -2169.5554 0 28800 -2169.5554 -2169.5554 -0.011876387 -0.018442308 -0.0088470149 -0.0083398374 -2169.5554 0 28814 -2169.5554 -2169.5554 -0.00067663155 -0.0051827234 0.0050804908 -0.001927662 -2169.5554 0 Loop time of 1.24658 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.55477977 -2169.55535626 -2169.55535626 Force two-norm initial, final = 1.45064 3.06958e-05 Force max component initial, final = 1.26813 1.94183e-05 Final line search alpha, max atom move = 1 1.94183e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92519 | 0.92519 | 0.92519 | 0.0 | 74.22 Neigh | 0.16638 | 0.16638 | 0.16638 | 0.0 | 13.35 Comm | 0.04835 | 0.04835 | 0.04835 | 0.0 | 3.88 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.1057 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 196 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28814 -2169.4656 -2169.4656 122.89103 -92.968055 137.32644 324.31469 -2169.4656 0 28900 -2169.4661 -2169.4661 0.19783574 -5.223742 6.5147573 -0.6975081 -2169.4661 0 29000 -2169.4661 -2169.4661 1.5684136 0.86197395 0.90319086 2.9400761 -2169.4661 0 29100 -2169.4661 -2169.4661 -0.020429526 -1.7759488 -0.14387037 1.8585306 -2169.4661 0 29200 -2169.4661 -2169.4661 -0.012496066 -0.011412276 0.0027514304 -0.028827351 -2169.4661 0 29205 -2169.4661 -2169.4661 0.070449237 0.037180796 0.085886901 0.088280015 -2169.4661 0 Loop time of 0.602309 on 1 procs for 391 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 = -2169.465551 -2169.46607968 -2169.46607968 Force two-norm initial, final = 1.38661 0.000501223 Force max component initial, final = 1.2151 0.000330755 Final line search alpha, max atom move = 1 0.000330755 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39762 | 0.39762 | 0.39762 | 0.0 | 66.02 Neigh | 0.13396 | 0.13396 | 0.13396 | 0.0 | 22.24 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 4.10 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.05 Other | | 0.04564 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29205 -2169.3805 -2169.3805 117.37094 -87.479378 129.91914 309.67307 -2169.3805 0 29300 -2169.3809 -2169.3809 -3.2012688 -11.035182 3.8512856 -2.4199097 -2169.3809 0 29400 -2169.3809 -2169.3809 -6.3780993 -15.62483 -5.084565 1.5750975 -2169.3809 0 29500 -2169.3809 -2169.3809 0.30295977 0.033503174 0.39369917 0.48167697 -2169.3809 0 29600 -2169.3809 -2169.3809 -0.09853853 -0.092887796 -0.088899636 -0.11382816 -2169.3809 0 29700 -2169.3809 -2169.3809 -0.00042465467 -0.00025630991 -0.00059189231 -0.0004257618 -2169.3809 0 29800 -2169.3809 -2169.3809 2.0617911e-07 -1.0261779e-06 -8.2487668e-07 2.4695919e-06 -2169.3809 0 29859 -2169.3809 -2169.3809 -1.658413e-07 -1.4658072e-07 -1.8262648e-07 -1.6831669e-07 -2169.3809 0 Loop time of 0.926762 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.38045245 -2169.38093392 -2169.38093392 Force two-norm initial, final = 1.32112 1.38478e-09 Force max component initial, final = 1.16028 6.84277e-10 Final line search alpha, max atom move = 1 6.84277e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66497 | 0.66497 | 0.66497 | 0.0 | 71.75 Neigh | 0.14826 | 0.14826 | 0.14826 | 0.0 | 16.00 Comm | 0.036685 | 0.036685 | 0.036685 | 0.0 | 3.96 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.07617 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 174 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29859 -2169.2996 -2169.2996 111.50096 -82.127958 122.33585 294.29498 -2169.2996 0 29900 -2169.3 -2169.3 -13.227195 -3.3157118 -16.364721 -20.001151 -2169.3 0 30000 -2169.3001 -2169.3001 0.33902639 0.098249157 0.2098587 0.70897132 -2169.3001 0 30100 -2169.3001 -2169.3001 -0.19659253 -0.6959165 3.6119894 -3.5058505 -2169.3001 0 30200 -2169.3001 -2169.3001 -0.42485212 -0.24458962 -0.42018304 -0.6097837 -2169.3001 0 30300 -2169.3001 -2169.3001 -0.35362597 -0.84709676 -0.0063735704 -0.20740759 -2169.3001 0 30400 -2169.3001 -2169.3001 0.095499962 0.033271881 0.16809598 0.085132026 -2169.3001 0 30500 -2169.3001 -2169.3001 0.0060878535 -0.0061062109 0.036762981 -0.01239321 -2169.3001 0 30600 -2169.3001 -2169.3001 0.010685854 0.013102981 0.011187797 0.0077667857 -2169.3001 0 30700 -2169.3001 -2169.3001 0.0082029135 0.010236383 0.0083276818 0.0060446758 -2169.3001 0 30800 -2169.3001 -2169.3001 -0.0012699441 -0.013879163 -0.022154203 0.032223533 -2169.3001 0 30900 -2169.3001 -2169.3001 -0.0054470228 -0.0048456028 -0.0035484406 -0.0079470249 -2169.3001 0 31000 -2169.3001 -2169.3001 -0.00015798235 0.0047062429 0.00063636487 -0.0058165548 -2169.3001 0 31100 -2169.3001 -2169.3001 -1.2404357e-05 -2.5575533e-05 -3.7556179e-05 2.591864e-05 -2169.3001 0 31166 -2169.3001 -2169.3001 -8.3474616e-06 -3.5292982e-06 -7.5870805e-06 -1.3926006e-05 -2169.3001 0 Loop time of 1.71966 on 1 procs for 1307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.29962462 -2169.30005912 -2169.30005912 Force two-norm initial, final = 1.25305 6.09142e-08 Force max component initial, final = 1.10269 5.21789e-08 Final line search alpha, max atom move = 1 5.21789e-08 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 77.52 Neigh | 0.16681 | 0.16681 | 0.16681 | 0.0 | 9.70 Comm | 0.066294 | 0.066294 | 0.066294 | 0.0 | 3.86 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.06 Other | | 0.1521 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 196 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31166 -2169.2232 -2169.2232 105.51422 -76.795092 114.83527 278.5025 -2169.2232 0 31200 -2169.2235 -2169.2235 -7.8533656 -11.584459 -4.0038003 -7.9718376 -2169.2235 0 31300 -2169.2236 -2169.2236 -1.1978318 -6.4761488 -3.0583681 5.9410214 -2169.2236 0 31400 -2169.2236 -2169.2236 0.091902593 1.3044202 -1.1462793 0.11756687 -2169.2236 0 31500 -2169.2236 -2169.2236 0.03446449 0.23670042 0.099682727 -0.23298968 -2169.2236 0 31600 -2169.2236 -2169.2236 -0.027082272 -0.0441222 0.0059717654 -0.043096381 -2169.2236 0 31700 -2169.2236 -2169.2236 -0.005202649 -0.01459088 -0.0060019138 0.0049848471 -2169.2236 0 31800 -2169.2236 -2169.2236 -0.0040088993 -0.0012640015 -0.00084269613 -0.0099200003 -2169.2236 0 31900 -2169.2236 -2169.2236 -0.0012101441 -0.0011112813 -0.0012337996 -0.0012853514 -2169.2236 0 32000 -2169.2236 -2169.2236 -3.2857948e-06 -3.2160075e-06 -3.7779291e-06 -2.8634477e-06 -2169.2236 0 32039 -2169.2236 -2169.2236 8.0118299e-09 2.061128e-08 1.0620285e-08 -7.1960752e-09 -2169.2236 0 Loop time of 1.18194 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.22319214 -2169.22358094 -2169.22358094 Force two-norm initial, final = 1.18369 2.28466e-10 Force max component initial, final = 1.04354 7.72327e-11 Final line search alpha, max atom move = 1 7.72327e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88989 | 0.88989 | 0.88989 | 0.0 | 75.29 Neigh | 0.14373 | 0.14373 | 0.14373 | 0.0 | 12.16 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 3.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.08 Other | | 0.1015 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32039 -2169.1513 -2169.1513 99.35889 -71.514941 107.33544 262.25617 -2169.1513 0 32100 -2169.1516 -2169.1516 -0.06078907 0.14104611 -3.9808828 3.6574695 -2169.1516 0 32200 -2169.1516 -2169.1516 -3.3607896 -3.167851 1.0504788 -7.9649967 -2169.1516 0 32300 -2169.1516 -2169.1516 -0.12626299 -0.3533895 0.41005235 -0.43545181 -2169.1516 0 32400 -2169.1516 -2169.1516 0.11749927 0.12450761 0.10987355 0.11811664 -2169.1516 0 32500 -2169.1516 -2169.1516 -0.0050092469 -0.004578915 -0.003598278 -0.0068505478 -2169.1516 0 32600 -2169.1516 -2169.1516 -0.0094828734 -0.0049256641 -0.0020885926 -0.021434363 -2169.1516 0 32700 -2169.1516 -2169.1516 -0.019293427 -0.038501638 -0.015249057 -0.0041295863 -2169.1516 0 32800 -2169.1516 -2169.1516 -0.0018135855 0.0027035935 -0.0018060645 -0.0063382853 -2169.1516 0 32900 -2169.1516 -2169.1516 0.00013924127 0.00028723915 9.5586578e-05 3.4898074e-05 -2169.1516 0 33000 -2169.1516 -2169.1516 -9.0226508e-05 -0.00035277763 0.0001590667 -7.6968594e-05 -2169.1516 0 33100 -2169.1516 -2169.1516 -3.4868622e-05 -3.6922241e-05 -3.9454171e-05 -2.8229454e-05 -2169.1516 0 33200 -2169.1516 -2169.1516 -9.5658562e-09 -9.4504543e-08 8.3022582e-08 -1.7215608e-08 -2169.1516 0 33213 -2169.1516 -2169.1516 4.4402193e-08 8.1295161e-08 2.507974e-08 2.6831679e-08 -2169.1516 0 Loop time of 1.51457 on 1 procs for 1174 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.15126724 -2169.15161177 -2169.15161177 Force two-norm initial, final = 1.11283 3.4897e-10 Force max component initial, final = 0.982693 3.04628e-10 Final line search alpha, max atom move = 1 3.04628e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 78.78 Neigh | 0.12728 | 0.12728 | 0.12728 | 0.0 | 8.40 Comm | 0.05711 | 0.05711 | 0.05711 | 0.0 | 3.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.07 Other | | 0.1358 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 150 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33213 -2169.0839 -2169.0839 93.052333 -66.284595 99.839807 245.60179 -2169.0839 0 33300 -2169.0842 -2169.0842 0.53518621 -3.5163806 3.4213161 1.7006231 -2169.0842 0 33400 -2169.0843 -2169.0843 -0.94168898 -1.8250291 -1.2660415 0.26600365 -2169.0843 0 33500 -2169.0843 -2169.0843 0.3690823 0.51193281 0.6906626 -0.095348499 -2169.0843 0 33600 -2169.0843 -2169.0843 0.013038704 0.010778645 0.012796303 0.015541165 -2169.0843 0 33607 -2169.0843 -2169.0843 -0.0065133668 -0.01682368 -0.0097131566 0.0069967358 -2169.0843 0 Loop time of 0.623563 on 1 procs for 394 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 = -2169.08394986 -2169.08425185 -2169.08425185 Force two-norm initial, final = 1.04063 0.000103311 Force max component initial, final = 0.920309 6.30428e-05 Final line search alpha, max atom move = 1 6.30428e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4006 | 0.4006 | 0.4006 | 0.0 | 64.24 Neigh | 0.1508 | 0.1508 | 0.1508 | 0.0 | 24.18 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 4.12 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.06 Other | | 0.04605 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33607 -2169.0214 -2169.0214 77.21278 -87.271021 91.815775 227.09359 -2169.0214 0 33700 -2169.0216 -2169.0216 -6.5986052 -9.2715109 -3.4471895 -7.0771153 -2169.0216 0 33800 -2169.0216 -2169.0216 0.10397924 0.15476484 -0.073501979 0.23067485 -2169.0216 0 33900 -2169.0216 -2169.0216 -0.03544117 -0.028832545 0.011570398 -0.089061364 -2169.0216 0 34000 -2169.0216 -2169.0216 0.09304588 -0.0047015603 0.18563034 0.098208858 -2169.0216 0 34100 -2169.0216 -2169.0216 0.00021214362 0.00032621928 0.0005671285 -0.00025691693 -2169.0216 0 34158 -2169.0216 -2169.0216 0.00030328137 0.00038854953 0.00032334909 0.00019794548 -2169.0216 0 Loop time of 0.760603 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.02135834 -2169.02161725 -2169.02161725 Force two-norm initial, final = 0.989323 2.71189e-06 Force max component initial, final = 0.850974 1.45603e-06 Final line search alpha, max atom move = 1 1.45603e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56116 | 0.56116 | 0.56116 | 0.0 | 73.78 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 13.81 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.06417 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34158 -2168.9637 -2168.9637 79.966391 -56.198239 84.87056 211.22685 -2168.9637 0 34200 -2168.9639 -2168.9639 -6.1277111 -9.5524992 0.89412943 -9.7247636 -2168.9639 0 34300 -2168.9639 -2168.9639 -0.19622786 -0.10630402 -0.19539866 -0.28698091 -2168.9639 0 34400 -2168.9639 -2168.9639 -1.5906937 -1.075566 -2.7680565 -0.92845862 -2168.9639 0 34500 -2168.9639 -2168.9639 0.14823303 0.28050152 0.079241665 0.084955914 -2168.9639 0 34600 -2168.9639 -2168.9639 -0.00079111151 0.0014805688 -0.0031165548 -0.0007373485 -2168.9639 0 34659 -2168.9639 -2168.9639 0.0024619401 0.011768615 -0.00083194403 -0.0035508503 -2168.9639 0 Loop time of 0.713133 on 1 procs for 501 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 = -2168.9636682 -2168.96389913 -2168.96389913 Force two-norm initial, final = 0.892939 5.27976e-05 Force max component initial, final = 0.791532 4.41017e-05 Final line search alpha, max atom move = 1 4.41017e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51063 | 0.51063 | 0.51063 | 0.0 | 71.60 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 16.17 Comm | 0.028077 | 0.028077 | 0.028077 | 0.0 | 3.94 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.05859 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34659 -2168.9111 -2168.9111 73.135934 -51.357579 77.337012 193.42837 -2168.9111 0 34700 -2168.9113 -2168.9113 -0.045509436 3.1687568 -4.0112411 0.70595598 -2168.9113 0 34800 -2168.9113 -2168.9113 10.197629 18.320318 5.295317 6.977251 -2168.9113 0 34900 -2168.9113 -2168.9113 -0.044935788 -0.048078318 -0.048626756 -0.03810229 -2168.9113 0 34904 -2168.9113 -2168.9113 0.0106982 0.020621716 0.013622976 -0.0021500908 -2168.9113 0 Loop time of 0.423201 on 1 procs for 245 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 = -2168.9111262 -2168.9113135 -2168.9113135 Force two-norm initial, final = 0.81712 0.000231092 Force max component initial, final = 0.724852 7.72794e-05 Final line search alpha, max atom move = 1 7.72794e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24895 | 0.24895 | 0.24895 | 0.0 | 58.82 Neigh | 0.12713 | 0.12713 | 0.12713 | 0.0 | 30.04 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 4.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.05 Other | | 0.02892 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34904 -2168.8635 -2168.8635 66.384272 -46.288293 69.896368 175.54474 -2168.8635 0 35000 -2168.8636 -2168.8636 1.3092843 3.8466955 -1.4557735 1.5369309 -2168.8636 0 35100 -2168.8636 -2168.8636 -0.10235378 -0.36637914 -0.15419292 0.2135107 -2168.8636 0 35200 -2168.8636 -2168.8636 -0.12997995 -0.16038774 -0.02575485 -0.20379726 -2168.8636 0 35300 -2168.8636 -2168.8636 -0.012306916 -0.020118023 -0.0074323146 -0.0093704093 -2168.8636 0 35400 -2168.8636 -2168.8636 -0.01263471 -0.019694526 -0.016594258 -0.001615345 -2168.8636 0 35500 -2168.8636 -2168.8636 0.0059973578 0.00085762477 0.0078799584 0.0092544902 -2168.8636 0 35576 -2168.8636 -2168.8636 0.00049777975 0.0018109135 0.00035120935 -0.00066878363 -2168.8636 0 Loop time of 0.910213 on 1 procs for 672 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 = -2168.86347975 -2168.86363425 -2168.86363425 Force two-norm initial, final = 0.740912 1.16882e-05 Force max component initial, final = 0.657846 6.78646e-06 Final line search alpha, max atom move = 1 6.78646e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68426 | 0.68426 | 0.68426 | 0.0 | 75.18 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 12.29 Comm | 0.035115 | 0.035115 | 0.035115 | 0.0 | 3.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.07824 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35576 -2168.8208 -2168.8208 59.532108 -41.280578 62.439689 157.43721 -2168.8208 0 35600 -2168.8209 -2168.8209 -11.005811 -38.221056 -11.884127 17.087749 -2168.8209 0 35700 -2168.8209 -2168.8209 1.5347189 2.2680222 2.5990156 -0.26288105 -2168.8209 0 35800 -2168.8209 -2168.8209 0.032073711 0.047361819 0.016901938 0.031957376 -2168.8209 0 35880 -2168.8209 -2168.8209 -0.016112136 -0.015439747 -0.007201348 -0.025695314 -2168.8209 0 Loop time of 0.45388 on 1 procs for 304 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 = -2168.82079051 -2168.82091467 -2168.82091467 Force two-norm initial, final = 0.663968 0.000185331 Force max component initial, final = 0.589998 9.62933e-05 Final line search alpha, max atom move = 1 9.62933e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31003 | 0.31003 | 0.31003 | 0.0 | 68.31 Neigh | 0.089722 | 0.089722 | 0.089722 | 0.0 | 19.77 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 4.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.06 Other | | 0.03561 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48355 ave 48355 max 48355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48355 Ave neighs/atom = 416.853 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35880 -2168.7831 -2168.7831 52.60331 -36.302554 55.001483 139.111 -2168.7831 0 35900 -2168.7832 -2168.7832 -5.6422154 5.5016294 -28.17785 5.7495746 -2168.7832 0 36000 -2168.7832 -2168.7832 -0.55974259 -0.91223373 -0.2217713 -0.54522274 -2168.7832 0 36100 -2168.7832 -2168.7832 -0.050659492 -0.098036562 0.0073856111 -0.061327526 -2168.7832 0 36200 -2168.7832 -2168.7832 -0.0040781365 -0.0035226537 -0.0014236675 -0.0072880884 -2168.7832 0 36300 -2168.7832 -2168.7832 -2.4360574e-06 0.00015100875 0.00021555528 -0.00037387221 -2168.7832 0 36400 -2168.7832 -2168.7832 4.4055723e-05 0.00011641055 3.4529389e-05 -1.8772771e-05 -2168.7832 0 36493 -2168.7832 -2168.7832 -1.9000729e-07 -2.5844853e-07 8.667974e-07 -1.1783707e-06 -2168.7832 0 Loop time of 0.816889 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.78310385 -2168.78320092 -2168.78320092 Force two-norm initial, final = 0.586322 5.71138e-09 Force max component initial, final = 0.521328 4.41601e-09 Final line search alpha, max atom move = 1 4.41601e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62282 | 0.62282 | 0.62282 | 0.0 | 76.24 Neigh | 0.090734 | 0.090734 | 0.090734 | 0.0 | 11.11 Comm | 0.031326 | 0.031326 | 0.031326 | 0.0 | 3.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.07 Other | | 0.07134 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36493 -2168.7505 -2168.7505 45.647103 -31.319582 47.590234 120.67066 -2168.7505 0 36500 -2168.7505 -2168.7505 12.093523 -0.06032183 20.589324 15.751566 -2168.7505 0 36600 -2168.7505 -2168.7505 -3.0878033 -6.6177613 -0.12992521 -2.5157233 -2168.7505 0 36700 -2168.7505 -2168.7505 -0.17115413 -0.33427808 -0.3848334 0.20564909 -2168.7505 0 36800 -2168.7505 -2168.7505 0.32886048 0.26960987 0.24036854 0.47660304 -2168.7505 0 36900 -2168.7505 -2168.7505 0.16189464 0.61347436 -0.17817183 0.050381377 -2168.7505 0 37000 -2168.7505 -2168.7505 -0.082882114 -0.13695865 -0.069224818 -0.042462875 -2168.7505 0 37084 -2168.7505 -2168.7505 -0.00017174157 -0.00066967279 -0.00017788044 0.00033232852 -2168.7505 0 Loop time of 0.788656 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.75045941 -2168.75053246 -2168.75053246 Force two-norm initial, final = 0.508302 5.16425e-06 Force max component initial, final = 0.452227 2.50971e-06 Final line search alpha, max atom move = 1 2.50971e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 76.74 Neigh | 0.083671 | 0.083671 | 0.083671 | 0.0 | 10.61 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 3.82 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.06897 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37084 -2168.7229 -2168.7229 38.624491 -26.377369 40.183601 102.06724 -2168.7229 0 37100 -2168.7229 -2168.7229 1.9560268 2.7315811 2.3751706 0.76132858 -2168.7229 0 37200 -2168.7229 -2168.7229 0.24570214 1.5378123 -1.1032609 0.30255504 -2168.7229 0 37300 -2168.7229 -2168.7229 0.25441397 0.64310744 0.13957193 -0.019437461 -2168.7229 0 37400 -2168.7229 -2168.7229 0.11497603 -0.097061743 0.56639133 -0.12440149 -2168.7229 0 37500 -2168.7229 -2168.7229 -0.0090503217 -0.0053028296 -0.017121063 -0.0047270723 -2168.7229 0 37600 -2168.7229 -2168.7229 0.0024648517 0.0028345955 0.0024800588 0.0020799008 -2168.7229 0 37700 -2168.7229 -2168.7229 0.004933056 0.001308732 -0.0011396032 0.014630039 -2168.7229 0 37800 -2168.7229 -2168.7229 -0.0035664974 -0.0064714564 -0.0078222931 0.0035942575 -2168.7229 0 37900 -2168.7229 -2168.7229 -0.00033664309 -0.00054614488 -0.000152467 -0.00031131738 -2168.7229 0 38000 -2168.7229 -2168.7229 2.0380879e-06 3.6525436e-07 3.56907e-06 2.1799393e-06 -2168.7229 0 38051 -2168.7229 -2168.7229 -8.1991787e-09 1.1959707e-08 6.6784933e-09 -4.3235736e-08 -2168.7229 0 Loop time of 1.22857 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.72289019 -2168.72294252 -2168.72294252 Force two-norm initial, final = 0.429764 3.74452e-10 Force max component initial, final = 0.382513 1.62032e-10 Final line search alpha, max atom move = 1 1.62032e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98811 | 0.98811 | 0.98811 | 0.0 | 80.43 Neigh | 0.081352 | 0.081352 | 0.081352 | 0.0 | 6.62 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 3.72 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1123 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38051 -2168.7004 -2168.7004 31.561364 -21.455194 32.788607 83.35068 -2168.7004 0 38100 -2168.7005 -2168.7005 -0.36333835 -0.29714453 -0.78990892 -0.0029616078 -2168.7005 0 38200 -2168.7005 -2168.7005 0.22152923 0.28933302 0.20607124 0.16918343 -2168.7005 0 38300 -2168.7005 -2168.7005 -0.046834735 -0.23987663 0.14898165 -0.049609221 -2168.7005 0 38400 -2168.7005 -2168.7005 -0.033890891 -0.13657364 -0.17828775 0.21318872 -2168.7005 0 38500 -2168.7005 -2168.7005 -0.0057034312 -0.020062606 0.0027802534 0.00017205858 -2168.7005 0 Loop time of 0.604969 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.7004236 -2168.70045858 -2168.70045858 Force two-norm initial, final = 0.350867 0.000102014 Force max component initial, final = 0.312372 7.51891e-05 Final line search alpha, max atom move = 1 7.51891e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45885 | 0.45885 | 0.45885 | 0.0 | 75.85 Neigh | 0.069783 | 0.069783 | 0.069783 | 0.0 | 11.54 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.83 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.06 Other | | 0.05266 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38500 -2168.6831 -2168.6831 24.460321 -16.571853 25.406573 64.546245 -2168.6831 0 38600 -2168.6831 -2168.6831 0.054231685 -0.29101869 -0.20265459 0.65636833 -2168.6831 0 38699 -2168.6831 -2168.6831 0.0004191019 -0.023386024 0.035105718 -0.010462387 -2168.6831 0 Loop time of 0.289815 on 1 procs for 199 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68308159 -2168.68310259 -2168.68310259 Force two-norm initial, final = 0.271716 0.000208398 Force max component initial, final = 0.241901 0.000131567 Final line search alpha, max atom move = 1 0.000131567 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2023 | 0.2023 | 0.2023 | 0.0 | 69.80 Neigh | 0.052602 | 0.052602 | 0.052602 | 0.0 | 18.15 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 3.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.06 Other | | 0.02316 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38699 -2168.6711 -2168.6711 -1.4968731 -47.03129 8.5599294 33.980741 -2168.6711 0 38700 -2168.6711 -2168.6711 1.4731516 -0.98475374 7.0316835 -1.6274751 -2168.6711 0 38800 -2168.6711 -2168.6711 0.011595932 -0.16207897 -0.10650359 0.30337035 -2168.6711 0 38900 -2168.6711 -2168.6711 -0.086288344 -0.065931789 -0.11891942 -0.074013827 -2168.6711 0 39000 -2168.6711 -2168.6711 0.030591732 0.033670149 0.018478821 0.039626227 -2168.6711 0 39042 -2168.6711 -2168.6711 0.0012453193 0.099639636 -0.034390528 -0.06151315 -2168.6711 0 Loop time of 0.439155 on 1 procs for 343 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 = -2168.67106037 -2168.67106888 -2168.67106888 Force two-norm initial, final = 0.222216 0.000524877 Force max component initial, final = 0.176261 0.000373425 Final line search alpha, max atom move = 1 0.000373425 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35033 | 0.35033 | 0.35033 | 0.0 | 79.77 Neigh | 0.032211 | 0.032211 | 0.032211 | 0.0 | 7.33 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 3.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.06 Other | | 0.03966 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39042 -2168.6643 -2168.6643 10.075112 -6.9007562 10.534352 26.59174 -2168.6643 0 39100 -2168.6643 -2168.6643 -0.24540858 -0.2950541 -0.34917955 -0.091992088 -2168.6643 0 39200 -2168.6643 -2168.6643 0.025799697 -0.024824848 0.0099658696 0.092258069 -2168.6643 0 39300 -2168.6643 -2168.6643 0.08313726 -0.033004898 0.085754002 0.19666267 -2168.6643 0 39400 -2168.6643 -2168.6643 0.013058824 0.0092921046 0.019255771 0.010628598 -2168.6643 0 39500 -2168.6643 -2168.6643 0.0011990757 0.0071247934 0.00057293961 -0.0041005059 -2168.6643 0 39600 -2168.6643 -2168.6643 -0.0028444151 -0.0030408228 0.0021150809 -0.0076075035 -2168.6643 0 39700 -2168.6643 -2168.6643 -0.00060575943 -0.00068734899 -0.0010328031 -9.7126242e-05 -2168.6643 0 39800 -2168.6643 -2168.6643 6.7467205e-07 6.2719185e-06 6.4703817e-06 -1.0718284e-05 -2168.6643 0 39900 -2168.6643 -2168.6643 -1.4639421e-07 -5.8515229e-07 2.64162e-07 -1.1819233e-07 -2168.6643 0 39936 -2168.6643 -2168.6643 -1.9883739e-08 -2.6370084e-08 -1.82142e-08 -1.5066933e-08 -2168.6643 0 Loop time of 1.08926 on 1 procs for 894 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 = -2168.66427416 -2168.66427783 -2168.66427783 Force two-norm initial, final = 0.112163 1.67488e-10 Force max component initial, final = 0.0996588 9.88284e-11 Final line search alpha, max atom move = 1 9.88284e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91166 | 0.91166 | 0.91166 | 0.0 | 83.70 Neigh | 0.034096 | 0.034096 | 0.034096 | 0.0 | 3.13 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 3.64 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.07 Other | | 0.1029 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39936 -2168.6627 -2168.6627 2.930154 -2.1319841 3.2059105 7.7165356 -2168.6627 0 40000 -2168.6627 -2168.6627 -0.2184126 -0.12814846 -0.882308 0.35521868 -2168.6627 0 40061 -2168.6627 -2168.6627 4.4254095e-05 0.0024800094 0.0027071789 -0.0050544261 -2168.6627 0 Loop time of 0.15497 on 1 procs for 125 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 = -2168.66265324 -2168.66265358 -2168.66265358 Force two-norm initial, final = 0.0329449 3.22056e-05 Force max component initial, final = 0.0289196 1.89427e-05 Final line search alpha, max atom move = 1 1.89427e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12782 | 0.12782 | 0.12782 | 0.0 | 82.48 Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 4.44 Comm | 0.0057173 | 0.0057173 | 0.0057173 | 0.0 | 3.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.07 Other | | 0.01442 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 40061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40061 -2168.6662 -2168.6662 -4.2128768 2.7337046 -4.1485676 -11.223768 -2168.6662 0 40100 -2168.6662 -2168.6662 -0.13482902 -0.72222675 0.17908029 0.13865939 -2168.6662 0 40200 -2168.6662 -2168.6662 -0.02676099 -0.037111347 -0.024408324 -0.018763298 -2168.6662 0 40300 -2168.6662 -2168.6662 -0.0079039036 0.022895515 -0.021062333 -0.025544892 -2168.6662 0 40359 -2168.6662 -2168.6662 -0.038911385 -0.021345246 -0.065982421 -0.029406489 -2168.6662 0 Loop time of 0.36352 on 1 procs for 298 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66619782 -2168.66619839 -2168.66619839 Force two-norm initial, final = 0.0466557 0.000289449 Force max component initial, final = 0.0420638 0.000247285 Final line search alpha, max atom move = 1 0.000247285 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30362 | 0.30362 | 0.30362 | 0.0 | 83.52 Neigh | 0.012008 | 0.012008 | 0.012008 | 0.0 | 3.30 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 3.65 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.07 Other | | 0.03428 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 40359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40359 -2168.6749 -2168.6749 -11.386401 7.5711099 -11.570102 -30.16021 -2168.6749 0 40400 -2168.6749 -2168.6749 -0.16313577 -0.66736895 0.029508934 0.1484527 -2168.6749 0 40500 -2168.6749 -2168.6749 -0.23727196 -0.43581793 -0.062505978 -0.21349198 -2168.6749 0 40600 -2168.6749 -2168.6749 0.039049154 0.13167216 0.055977967 -0.070502667 -2168.6749 0 40700 -2168.6749 -2168.6749 0.057441978 0.15439968 -0.1146589 0.13258515 -2168.6749 0 40800 -2168.6749 -2168.6749 0.010778322 0.0036299236 0.0027748308 0.025930212 -2168.6749 0 40900 -2168.6749 -2168.6749 3.1049115e-05 0.0001183435 0.00014844749 -0.00017364365 -2168.6749 0 40957 -2168.6749 -2168.6749 -4.0763513e-06 -2.7586126e-05 1.6948377e-05 -1.5913047e-06 -2168.6749 0 Loop time of 0.739478 on 1 procs for 598 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.67490546 -2168.67490983 -2168.67490983 Force two-norm initial, final = 0.126267 1.60892e-07 Force max component initial, final = 0.113033 1.03385e-07 Final line search alpha, max atom move = 1 1.03385e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61014 | 0.61014 | 0.61014 | 0.0 | 82.51 Neigh | 0.032284 | 0.032284 | 0.032284 | 0.0 | 4.37 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 3.68 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.07 Other | | 0.06923 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40957 -2168.6888 -2168.6888 -18.465723 12.454957 -18.853974 -48.998151 -2168.6888 0 41000 -2168.6888 -2168.6888 -0.12310466 -2.4245744 0.10748976 1.9477706 -2168.6888 0 41100 -2168.6888 -2168.6888 -1.3968058 -1.7868756 -1.1229216 -1.2806204 -2168.6888 0 41200 -2168.6888 -2168.6888 0.17480133 0.25771921 -0.22444161 0.4911264 -2168.6888 0 41300 -2168.6888 -2168.6888 0.14529414 0.0022640551 0.14161974 0.29199863 -2168.6888 0 41400 -2168.6888 -2168.6888 -0.067614059 -0.073009006 -0.049467154 -0.080366016 -2168.6888 0 41414 -2168.6888 -2168.6888 0.016925773 -0.030608254 -0.016152017 0.09753759 -2168.6888 0 Loop time of 0.610908 on 1 procs for 457 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 = -2168.68876901 -2168.68878072 -2168.68878072 Force two-norm initial, final = 0.205411 0.000392594 Force max component initial, final = 0.183632 0.000365545 Final line search alpha, max atom move = 1 0.000365545 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.4688 | 0.4688 | 0.0 | 76.74 Neigh | 0.065014 | 0.065014 | 0.065014 | 0.0 | 10.64 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.06 Other | | 0.05341 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41414 -2168.7078 -2168.7078 -25.542637 17.291397 -26.218231 -67.701076 -2168.7078 0 41500 -2168.7078 -2168.7078 0.27871396 0.52622326 0.08660771 0.22331091 -2168.7078 0 41600 -2168.7078 -2168.7078 0.095294356 0.16507557 -0.032920609 0.15372811 -2168.7078 0 41700 -2168.7078 -2168.7078 -0.030112935 -0.021258565 -0.06213042 -0.0069498208 -2168.7078 0 41800 -2168.7078 -2168.7078 -0.0012514815 -0.00018555429 -0.0062411873 0.0026722971 -2168.7078 0 41900 -2168.7078 -2168.7078 0.00042659151 0.00028940026 0.00050688409 0.00048349019 -2168.7078 0 42000 -2168.7078 -2168.7078 0.00041386483 0.00014879523 0.0024194944 -0.0013266951 -2168.7078 0 42100 -2168.7078 -2168.7078 -0.00016413876 4.5860032e-05 -0.00035734395 -0.00018093236 -2168.7078 0 42200 -2168.7078 -2168.7078 2.9452609e-07 1.1880256e-06 1.0317069e-06 -1.3361541e-06 -2168.7078 0 42229 -2168.7078 -2168.7078 4.7707927e-09 1.7426572e-08 -1.8110187e-08 1.4995993e-08 -2168.7078 0 Loop time of 1.0371 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.7077764 -2168.70779901 -2168.70779901 Force two-norm initial, final = 0.284162 5.53515e-10 Force max component initial, final = 0.253724 1.44207e-10 Final line search alpha, max atom move = 1 1.44207e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83153 | 0.83153 | 0.83153 | 0.0 | 80.18 Neigh | 0.071869 | 0.071869 | 0.071869 | 0.0 | 6.93 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 3.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.07 Other | | 0.09402 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42229 -2168.7319 -2168.7319 -32.621043 22.196913 -33.549786 -86.510255 -2168.7319 0 42300 -2168.7319 -2168.7319 3.5251426 2.6333384 4.8137143 3.1283752 -2168.7319 0 42400 -2168.7319 -2168.7319 0.26122485 0.5281391 -0.41269723 0.66823267 -2168.7319 0 42500 -2168.7319 -2168.7319 0.26017324 -0.56767823 0.61693441 0.73126353 -2168.7319 0 42600 -2168.7319 -2168.7319 -0.095120072 -0.43222813 -0.20249853 0.34936644 -2168.7319 0 42700 -2168.7319 -2168.7319 -0.032798605 -0.033507335 -0.027099447 -0.037789033 -2168.7319 0 42800 -2168.7319 -2168.7319 -0.035654263 -0.089404423 -0.015911073 -0.0016472927 -2168.7319 0 42900 -2168.7319 -2168.7319 0.00091743857 0.0043143777 -0.017832281 0.016270219 -2168.7319 0 43000 -2168.7319 -2168.7319 0.0012382298 0.001738818 -0.00032158248 0.002297454 -2168.7319 0 43100 -2168.7319 -2168.7319 4.3772352e-05 -0.00012784631 5.7337628e-06 0.0002534296 -2168.7319 0 43193 -2168.7319 -2168.7319 -1.7873721e-05 -5.2948156e-05 0.00011850782 -0.00011918083 -2168.7319 0 Loop time of 1.24478 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.73191079 -2168.73194769 -2168.73194769 Force two-norm initial, final = 0.363267 6.62064e-07 Force max component initial, final = 0.324214 4.46654e-07 Final line search alpha, max atom move = 1 4.46654e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98331 | 0.98331 | 0.98331 | 0.0 | 78.99 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 8.16 Comm | 0.047071 | 0.047071 | 0.047071 | 0.0 | 3.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Other | | 0.1118 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43193 -2168.7611 -2168.7611 -39.641647 27.082816 -40.897925 -105.10983 -2168.7611 0 43200 -2168.7612 -2168.7612 -6.8600432 -22.685263 -21.191373 23.296506 -2168.7612 0 43300 -2168.7612 -2168.7612 1.1996221 0.10580526 2.6623303 0.8307308 -2168.7612 0 43400 -2168.7612 -2168.7612 0.001096846 0.0029107376 0.0035195362 -0.0031397358 -2168.7612 0 43500 -2168.7612 -2168.7612 -0.0060914614 -0.0061762224 -0.00847903 -0.0036191317 -2168.7612 0 43600 -2168.7612 -2168.7612 0.0013757822 -0.0021507315 0.0028801994 0.0033978787 -2168.7612 0 43700 -2168.7612 -2168.7612 0.00028250437 0.00033993693 1.5649776e-05 0.00049192642 -2168.7612 0 43800 -2168.7612 -2168.7612 3.9783818e-06 3.9990391e-06 3.0077676e-06 4.9283388e-06 -2168.7612 0 43895 -2168.7612 -2168.7612 -3.6404152e-08 -4.1914223e-08 -4.0431856e-08 -2.6866376e-08 -2168.7612 0 Loop time of 0.89973 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 = -2168.76114986 -2168.7612045 -2168.7612045 Force two-norm initial, final = 0.441665 3.26243e-10 Force max component initial, final = 0.393916 1.57079e-10 Final line search alpha, max atom move = 1 1.57079e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72018 | 0.72018 | 0.72018 | 0.0 | 80.04 Neigh | 0.06329 | 0.06329 | 0.06329 | 0.0 | 7.03 Comm | 0.033694 | 0.033694 | 0.033694 | 0.0 | 3.74 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.07 Other | | 0.08185 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43895 -2168.7955 -2168.7955 -46.612661 31.983207 -48.247876 -123.57331 -2168.7955 0 43900 -2168.7955 -2168.7955 49.413915 156.65616 48.067796 -56.482211 -2168.7955 0 44000 -2168.7955 -2168.7955 0.37915565 0.13488396 0.18518077 0.81740223 -2168.7955 0 44100 -2168.7955 -2168.7955 0.24054728 0.064709554 0.31984691 0.33708537 -2168.7955 0 44148 -2168.7955 -2168.7955 0.11792461 0.073758612 0.17938521 0.10063002 -2168.7955 0 Loop time of 0.391563 on 1 procs for 253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.795466 -2168.7955417 -2168.7955417 Force two-norm initial, final = 0.519605 0.00087165 Force max component initial, final = 0.463107 0.000672263 Final line search alpha, max atom move = 1 0.000672263 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2577 | 0.2577 | 0.2577 | 0.0 | 65.81 Neigh | 0.088178 | 0.088178 | 0.088178 | 0.0 | 22.52 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 4.06 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.06 Other | | 0.0295 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 103 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44148 -2168.8348 -2168.8348 -53.407022 36.974926 -55.420588 -141.7754 -2168.8348 0 44200 -2168.8349 -2168.8349 -1.9923026 -0.18655898 -3.84584 -1.9445087 -2168.8349 0 44300 -2168.8349 -2168.8349 -0.040575223 -0.76714521 0.99815855 -0.35273901 -2168.8349 0 44390 -2168.8349 -2168.8349 0.0095479045 -0.044615482 0.0064006761 0.066858519 -2168.8349 0 Loop time of 0.391466 on 1 procs for 242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.83482565 -2168.83492571 -2168.83492571 Force two-norm initial, final = 0.596491 0.000415829 Force max component initial, final = 0.531316 0.000250559 Final line search alpha, max atom move = 1 0.000250559 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26458 | 0.26458 | 0.26458 | 0.0 | 67.59 Neigh | 0.08275 | 0.08275 | 0.08275 | 0.0 | 21.14 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 3.88 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.05 Other | | 0.0287 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48496 ave 48496 max 48496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48496 Ave neighs/atom = 418.069 Neighbor list builds = 97 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44390 -2168.8792 -2168.8792 -60.359903 41.795915 -62.949197 -159.92643 -2168.8792 0 44400 -2168.8793 -2168.8793 0.1927125 21.197904 5.8873362 -26.507103 -2168.8793 0 44500 -2168.8793 -2168.8793 2.64102 0.56409133 2.0294175 5.3295513 -2168.8793 0 44600 -2168.8793 -2168.8793 -0.35951907 0.53640337 -0.91652381 -0.69843676 -2168.8793 0 44700 -2168.8793 -2168.8793 -0.23796294 0.29439778 -0.67454304 -0.33374357 -2168.8793 0 44800 -2168.8793 -2168.8793 0.019962685 0.11661047 -0.028825296 -0.027897121 -2168.8793 0 44900 -2168.8793 -2168.8793 0.018540915 -0.038972388 -0.029696367 0.1242915 -2168.8793 0 45000 -2168.8793 -2168.8793 0.0066477664 0.037977985 0.0060932248 -0.024127911 -2168.8793 0 45100 -2168.8793 -2168.8793 -0.039725257 -0.076266477 -0.0056345061 -0.037274788 -2168.8793 0 45178 -2168.8793 -2168.8793 -2.1541803e-05 -1.3610602e-05 3.5198015e-05 -8.6212823e-05 -2168.8793 0 Loop time of 1.03978 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.87918957 -2168.87931673 -2168.87931673 Force two-norm initial, final = 0.673515 1.47884e-06 Force max component initial, final = 0.599331 3.25237e-07 Final line search alpha, max atom move = 1 3.25237e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80458 | 0.80458 | 0.80458 | 0.0 | 77.38 Neigh | 0.10295 | 0.10295 | 0.10295 | 0.0 | 9.90 Comm | 0.039609 | 0.039609 | 0.039609 | 0.0 | 3.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.09183 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45178 -2168.9285 -2168.9285 -67.134804 46.803628 -70.313542 -177.8945 -2168.9285 0 45200 -2168.9286 -2168.9286 -4.9507312 2.0742028 -11.814476 -5.1119203 -2168.9286 0 45300 -2168.9287 -2168.9287 -5.792733 -2.9978976 -9.2090406 -5.1712609 -2168.9287 0 45400 -2168.9287 -2168.9287 0.1496967 1.3282089 -0.61791968 -0.26119915 -2168.9287 0 45500 -2168.9287 -2168.9287 -0.26741493 -0.46823102 -0.0082085391 -0.32580523 -2168.9287 0 45600 -2168.9287 -2168.9287 -0.011610364 -0.015871279 -0.026171124 0.0072113116 -2168.9287 0 45700 -2168.9287 -2168.9287 -0.012089125 0.00058301026 -0.021626562 -0.015223824 -2168.9287 0 45800 -2168.9287 -2168.9287 0.012742474 0.065629927 -0.010985568 -0.016416937 -2168.9287 0 45900 -2168.9287 -2168.9287 -0.056997033 -0.066724198 -0.056159486 -0.048107415 -2168.9287 0 46000 -2168.9287 -2168.9287 -0.00045057355 -0.00055319865 -0.00041415859 -0.00038436341 -2168.9287 0 46100 -2168.9287 -2168.9287 -8.3773913e-06 2.5559424e-05 2.6022933e-06 -5.3293891e-05 -2168.9287 0 46197 -2168.9287 -2168.9287 -2.5421763e-08 4.5456596e-08 -7.9868808e-08 -4.1853078e-08 -2168.9287 0 Loop time of 1.42132 on 1 procs for 1019 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.92851039 -2168.92866818 -2168.92866818 Force two-norm initial, final = 0.749849 6.37656e-10 Force max component initial, final = 0.666658 2.99304e-10 Final line search alpha, max atom move = 1 2.99304e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 76.48 Neigh | 0.15898 | 0.15898 | 0.15898 | 0.0 | 11.19 Comm | 0.053501 | 0.053501 | 0.053501 | 0.0 | 3.76 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.07 Other | | 0.1206 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 184 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46197 -2168.9827 -2168.9827 -73.811189 51.794697 -77.675217 -195.55305 -2168.9827 0 46200 -2168.9827 -2168.9827 17.678016 -45.509669 40.942678 57.601038 -2168.9827 0 46300 -2168.9829 -2168.9829 4.9593625 5.0211604 11.384564 -1.527637 -2168.9829 0 46400 -2168.9829 -2168.9829 0.50491577 0.31183884 -0.025647416 1.2285559 -2168.9829 0 46500 -2168.9829 -2168.9829 0.064350197 -0.0088524112 0.075584169 0.12631883 -2168.9829 0 46600 -2168.9829 -2168.9829 -0.0085005312 -0.012324293 -0.0056500632 -0.0075272378 -2168.9829 0 46700 -2168.9829 -2168.9829 -0.00055891921 0.00027999625 -0.0012871894 -0.00066956449 -2168.9829 0 46741 -2168.9829 -2168.9829 0.002210393 0.0053138734 -0.00071507768 0.0020323832 -2168.9829 0 Loop time of 0.75089 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.98273524 -2168.98292624 -2168.98292624 Force two-norm initial, final = 0.8251 2.20168e-05 Force max component initial, final = 0.732822 1.99129e-05 Final line search alpha, max atom move = 1 1.99129e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55893 | 0.55893 | 0.55893 | 0.0 | 74.44 Neigh | 0.097719 | 0.097719 | 0.097719 | 0.0 | 13.01 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 3.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.06381 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46741 -2169.0421 -2169.0421 -108.6557 25.147329 -99.297993 -251.81642 -2169.0421 0 46800 -2169.0423 -2169.0423 -8.9436517 -20.418561 7.5932396 -14.005633 -2169.0423 0 46900 -2169.0423 -2169.0423 0.21418638 0.22947637 0.19001408 0.22306869 -2169.0423 0 47000 -2169.0423 -2169.0423 0.56841896 1.1997943 0.36381657 0.14164599 -2169.0423 0 47100 -2169.0423 -2169.0423 -0.10410765 0.14328724 0.20725125 -0.66286145 -2169.0423 0 47175 -2169.0423 -2169.0423 0.11429755 0.17498996 0.08718904 0.080713656 -2169.0423 0 Loop time of 0.651397 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.04207445 -2169.04233186 -2169.04233186 Force two-norm initial, final = 1.03164 0.000907356 Force max component initial, final = 0.943648 0.000655733 Final line search alpha, max atom move = 1 0.000655733 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44356 | 0.44356 | 0.44356 | 0.0 | 68.09 Neigh | 0.12913 | 0.12913 | 0.12913 | 0.0 | 19.82 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 4.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.06 Other | | 0.05106 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 150 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47175 -2169.1064 -2169.1064 -77.638317 87.902238 -91.959576 -228.85761 -2169.1064 0 47200 -2169.1067 -2169.1067 -5.6387315 -11.961719 -4.3046607 -0.6498144 -2169.1067 0 47300 -2169.1067 -2169.1067 -0.87810716 -1.3669101 -0.52379394 -0.74361744 -2169.1067 0 47400 -2169.1067 -2169.1067 0.027072927 0.13495559 0.012378308 -0.066115115 -2169.1067 0 47500 -2169.1067 -2169.1067 -0.094133446 0.15191832 -0.033331379 -0.40098728 -2169.1067 0 47509 -2169.1067 -2169.1067 0.075498772 -0.10591619 0.13716645 0.19524606 -2169.1067 0 Loop time of 0.557675 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.1064256 -2169.10668857 -2169.10668857 Force two-norm initial, final = 0.995987 0.00127077 Force max component initial, final = 0.857592 0.000731644 Final line search alpha, max atom move = 1 0.000731644 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3438 | 0.3438 | 0.3438 | 0.0 | 61.65 Neigh | 0.14872 | 0.14872 | 0.14872 | 0.0 | 26.67 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 4.41 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.05 Other | | 0.04022 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47509 -2169.1755 -2169.1755 -93.396658 66.583904 -99.801567 -246.97231 -2169.1755 0 47600 -2169.1757 -2169.1757 -0.25193189 -1.0482935 -0.41856533 0.7110632 -2169.1757 0 47700 -2169.1758 -2169.1758 -0.89930797 -2.163837 -1.4385596 0.90447262 -2169.1758 0 47800 -2169.1758 -2169.1758 0.019699725 -0.50487032 0.41084653 0.15312297 -2169.1758 0 47900 -2169.1758 -2169.1758 0.0078742916 0.32479903 0.43084774 -0.7320239 -2169.1758 0 48000 -2169.1758 -2169.1758 -0.038356972 -0.047546384 0.014782323 -0.082306854 -2169.1758 0 48100 -2169.1758 -2169.1758 -0.033828002 -0.10655141 -0.039282522 0.044349926 -2169.1758 0 48200 -2169.1758 -2169.1758 -0.0050086598 -0.0058711706 -0.05519432 0.046039511 -2169.1758 0 48300 -2169.1758 -2169.1758 0.013670116 0.038589794 0.0030593913 -0.00063883897 -2169.1758 0 48400 -2169.1758 -2169.1758 -0.0034426755 0.0048634942 -0.018934276 0.0037427553 -2169.1758 0 48500 -2169.1758 -2169.1758 6.6624906e-06 2.8647226e-05 -6.2949537e-05 5.4289783e-05 -2169.1758 0 48535 -2169.1758 -2169.1758 1.4485153e-05 0.0001584708 0.000258436 -0.00037345134 -2169.1758 0 Loop time of 1.36493 on 1 procs for 1026 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 = -2169.17545227 -2169.17575845 -2169.17575845 Force two-norm initial, final = 1.04533 1.84711e-06 Force max component initial, final = 0.925456 1.3994e-06 Final line search alpha, max atom move = 1 1.3994e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 77.17 Neigh | 0.13649 | 0.13649 | 0.13649 | 0.0 | 10.00 Comm | 0.053354 | 0.053354 | 0.053354 | 0.0 | 3.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.07 Other | | 0.1207 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 158 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48535 -2169.2491 -2169.2491 -99.670174 71.830372 -107.31046 -263.53044 -2169.2491 0 48600 -2169.2494 -2169.2494 -13.839809 5.2622665 -26.209562 -20.572131 -2169.2494 0 48700 -2169.2494 -2169.2494 0.16934223 -0.017114294 0.74609511 -0.22095413 -2169.2494 0 48800 -2169.2494 -2169.2494 0.041251964 0.32005435 -0.12648134 -0.069817114 -2169.2494 0 48900 -2169.2494 -2169.2494 0.059602623 -0.036393593 0.1201023 0.095099167 -2169.2494 0 49000 -2169.2494 -2169.2494 0.00050690945 -0.0099187953 -0.001086816 0.01252634 -2169.2494 0 49100 -2169.2494 -2169.2494 -5.8208121e-05 -0.0001113122 -0.0001269119 6.3599741e-05 -2169.2494 0 49200 -2169.2494 -2169.2494 -2.5476928e-05 -3.2647984e-05 7.1295782e-06 -5.0912379e-05 -2169.2494 0 49300 -2169.2494 -2169.2494 1.4238524e-07 6.8648717e-07 3.5133968e-07 -6.1067112e-07 -2169.2494 0 49363 -2169.2494 -2169.2494 3.5030824e-08 3.34831e-08 -3.9237554e-08 1.1084692e-07 -2169.2494 0 Loop time of 1.12272 on 1 procs for 828 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 = -2169.24908718 -2169.24943577 -2169.24943577 Force two-norm initial, final = 1.11724 5.19411e-10 Force max component initial, final = 0.987481 4.15359e-10 Final line search alpha, max atom move = 1 4.15359e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84904 | 0.84904 | 0.84904 | 0.0 | 75.62 Neigh | 0.13211 | 0.13211 | 0.13211 | 0.0 | 11.77 Comm | 0.044117 | 0.044117 | 0.044117 | 0.0 | 3.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.09654 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 150 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49363 -2169.3272 -2169.3272 -105.71177 77.014857 -114.67977 -279.47041 -2169.3272 0 49400 -2169.3276 -2169.3276 -13.902603 6.1497273 -22.579233 -25.278303 -2169.3276 0 49500 -2169.3276 -2169.3276 -0.5693241 -0.82738584 -0.12477706 -0.75580941 -2169.3276 0 49600 -2169.3276 -2169.3276 0.87667145 3.0376813 1.2521015 -1.6597684 -2169.3276 0 49700 -2169.3276 -2169.3276 0.11682659 0.0067114432 0.15675082 0.18701752 -2169.3276 0 49800 -2169.3276 -2169.3276 0.0067319151 0.016743578 -0.16516469 0.16861686 -2169.3276 0 49900 -2169.3276 -2169.3276 4.2800736e-05 0.001012611 -0.00049995706 -0.00038425177 -2169.3276 0 50000 -2169.3276 -2169.3276 2.4854379e-05 -0.00022193815 -9.3077994e-05 0.00038957928 -2169.3276 0 50097 -2169.3276 -2169.3276 -9.706925e-05 -0.00012723863 -0.0001114227 -5.2546419e-05 -2169.3276 0 Loop time of 1.06607 on 1 procs for 734 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 = -2169.32722667 -2169.32761944 -2169.32761944 Force two-norm initial, final = 1.18678 6.64173e-07 Force max component initial, final = 1.04719 4.76752e-07 Final line search alpha, max atom move = 1 4.76752e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75062 | 0.75062 | 0.75062 | 0.0 | 70.41 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 17.37 Comm | 0.04323 | 0.04323 | 0.04323 | 0.0 | 4.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.08616 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50097 -2169.4098 -2169.4098 -102.24912 104.51036 -122.04321 -289.2145 -2169.4098 0 50100 -2169.4099 -2169.4099 20.495598 -74.224332 66.042447 69.66868 -2169.4099 0 50200 -2169.4103 -2169.4103 2.7703009 2.3622776 3.0953562 2.853269 -2169.4103 0 50300 -2169.4103 -2169.4103 0.13905243 0.0094672025 0.2102297 0.19746039 -2169.4103 0 50400 -2169.4103 -2169.4103 -0.10130696 -0.14008867 0.10985317 -0.2736854 -2169.4103 0 50500 -2169.4103 -2169.4103 0.052545117 0.2506736 0.10326155 -0.19629981 -2169.4103 0 50600 -2169.4103 -2169.4103 0.029723763 0.040016104 0.020764756 0.028390429 -2169.4103 0 50640 -2169.4103 -2169.4103 0.0046974532 0.0081173261 0.0036861397 0.0022888939 -2169.4103 0 Loop time of 0.805761 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.40984242 -2169.41027295 -2169.41027295 Force two-norm initial, final = 1.2591 4.60485e-05 Force max component initial, final = 1.08367 3.04141e-05 Final line search alpha, max atom move = 1 3.04141e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55599 | 0.55599 | 0.55599 | 0.0 | 69.00 Neigh | 0.15315 | 0.15315 | 0.15315 | 0.0 | 19.01 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 4.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.06 Other | | 0.06297 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 176 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50640 -2169.4968 -2169.4968 -117.32061 87.355951 -129.37834 -309.93944 -2169.4968 0 50700 -2169.4972 -2169.4972 10.549632 2.6203953 10.39916 18.62934 -2169.4972 0 50800 -2169.4973 -2169.4973 0.40745601 1.1339494 0.50356405 -0.4151454 -2169.4973 0 50900 -2169.4973 -2169.4973 0.098354967 0.048146747 0.14639601 0.10052214 -2169.4973 0 51000 -2169.4973 -2169.4973 0.010527253 0.086849616 -0.021027036 -0.034240822 -2169.4973 0 51100 -2169.4973 -2169.4973 0.014395638 0.034473728 0.024033023 -0.015319838 -2169.4973 0 51200 -2169.4973 -2169.4973 0.055638617 0.079050967 0.01053396 0.077330923 -2169.4973 0 51300 -2169.4973 -2169.4973 2.9671208e-05 3.9266138e-06 -8.985419e-05 0.0001749412 -2169.4973 0 51400 -2169.4973 -2169.4973 6.7467208e-09 3.3822515e-08 5.8420184e-09 -1.9424371e-08 -2169.4973 0 51455 -2169.4973 -2169.4973 8.2161062e-09 7.6755243e-09 6.1493198e-08 -4.4520404e-08 -2169.4973 0 Loop time of 1.14021 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.49676898 -2169.4972539 -2169.4972539 Force two-norm initial, final = 1.32096 3.19845e-10 Force max component initial, final = 1.1613 2.30401e-10 Final line search alpha, max atom move = 1 2.30401e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83917 | 0.83917 | 0.83917 | 0.0 | 73.60 Neigh | 0.15976 | 0.15976 | 0.15976 | 0.0 | 14.01 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 3.98 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.09502 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 184 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51455 -2169.5878 -2169.5878 -122.79084 92.685142 -136.72162 -324.33604 -2169.5878 0 51500 -2169.5883 -2169.5883 -0.52529278 11.538602 -6.4439786 -6.6705018 -2169.5883 0 51600 -2169.5884 -2169.5884 -0.0185203 -0.90029783 -1.5564219 2.4011588 -2169.5884 0 51700 -2169.5884 -2169.5884 -1.1070038 -0.84660355 -2.3204566 -0.15395118 -2169.5884 0 51800 -2169.5884 -2169.5884 -0.0020424802 -0.0043905995 0.036628824 -0.038365665 -2169.5884 0 51900 -2169.5884 -2169.5884 -0.02739292 -0.03282686 -0.043583239 -0.0057686619 -2169.5884 0 52000 -2169.5884 -2169.5884 -0.001161649 -0.00056533075 -0.00030156072 -0.0026180555 -2169.5884 0 52100 -2169.5884 -2169.5884 -0.00033886074 -0.0013756925 -0.00028583112 0.00064494143 -2169.5884 0 52169 -2169.5884 -2169.5884 -2.9841298e-05 -1.3650166e-05 -5.3141135e-05 -2.2732592e-05 -2169.5884 0 Loop time of 1.04363 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.587826 -2169.58835809 -2169.58835809 Force two-norm initial, final = 1.38536 4.34196e-07 Force max component initial, final = 1.21521 1.99102e-07 Final line search alpha, max atom move = 1 1.99102e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73213 | 0.73213 | 0.73213 | 0.0 | 70.15 Neigh | 0.18447 | 0.18447 | 0.18447 | 0.0 | 17.68 Comm | 0.042408 | 0.042408 | 0.042408 | 0.0 | 4.06 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08386 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 212 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52169 -2169.6828 -2169.6828 -128.02465 98.079053 -144.0423 -338.11069 -2169.6828 0 52200 -2169.6834 -2169.6834 13.309088 78.788511 -39.369119 0.5078703 -2169.6834 0 52300 -2169.6834 -2169.6834 9.3102331 24.208153 1.6563725 2.0661735 -2169.6834 0 52400 -2169.6834 -2169.6834 0.16320463 0.15947598 0.17698818 0.15314972 -2169.6834 0 52500 -2169.6834 -2169.6834 -0.17540816 -0.15761364 0.18438096 -0.55299179 -2169.6834 0 52600 -2169.6834 -2169.6834 0.055645831 -0.52563324 0.31606441 0.37650632 -2169.6834 0 52700 -2169.6834 -2169.6834 -0.0010398848 -0.00087628151 -0.0014908359 -0.00075253693 -2169.6834 0 52800 -2169.6834 -2169.6834 -0.00091407405 0.0033366988 -0.00138428 -0.004694641 -2169.6834 0 52900 -2169.6834 -2169.6834 -3.5297204e-06 -2.6711598e-06 -3.2588796e-06 -4.6591218e-06 -2169.6834 0 52949 -2169.6834 -2169.6834 3.5269295e-07 3.6274193e-07 3.5132808e-07 3.4400883e-07 -2169.6834 0 Loop time of 1.11459 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.68284876 -2169.68342823 -2169.68342823 Force two-norm initial, final = 1.44768 2.54325e-09 Force max component initial, final = 1.26678 1.35901e-09 Final line search alpha, max atom move = 1 1.35901e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79722 | 0.79722 | 0.79722 | 0.0 | 71.53 Neigh | 0.18057 | 0.18057 | 0.18057 | 0.0 | 16.20 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 4.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.09087 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 210 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52949 -2169.7817 -2169.7817 -133.00391 103.53235 -151.33772 -351.20637 -2169.7817 0 53000 -2169.7823 -2169.7823 1.3306728 -12.184091 7.9664779 8.2096312 -2169.7823 0 53100 -2169.7823 -2169.7823 -0.44222285 -0.40938972 -0.65053895 -0.26673986 -2169.7823 0 53200 -2169.7823 -2169.7823 -0.13856478 -0.50112015 -0.44233712 0.52776293 -2169.7823 0 53243 -2169.7823 -2169.7823 0.0060937727 -0.022213533 -0.051919291 0.092414142 -2169.7823 0 Loop time of 0.501538 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.78166312 -2169.7822897 -2169.7822897 Force two-norm initial, final = 1.50775 0.000608962 Force max component initial, final = 1.31581 0.000346235 Final line search alpha, max atom move = 1 0.000346235 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30071 | 0.30071 | 0.30071 | 0.0 | 59.96 Neigh | 0.14411 | 0.14411 | 0.14411 | 0.0 | 28.73 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 4.33 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.05 Other | | 0.0347 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53243 -2169.8841 -2169.8841 -137.69789 109.02506 -158.65237 -363.46634 -2169.8841 0 53300 -2169.8847 -2169.8847 -6.5124545 -6.7125665 -8.5279232 -4.2968738 -2169.8847 0 53400 -2169.8847 -2169.8847 3.1303364 -1.2879277 2.7776248 7.9013122 -2169.8847 0 53500 -2169.8847 -2169.8847 0.10112238 0.10562078 -0.15551072 0.35325708 -2169.8847 0 53600 -2169.8847 -2169.8847 -0.09316361 -0.24188513 0.034492967 -0.072098663 -2169.8847 0 53700 -2169.8847 -2169.8847 -0.014562065 -0.010616097 -0.004846869 -0.02822323 -2169.8847 0 53787 -2169.8847 -2169.8847 0.0037259021 0.0024423285 -0.0039495478 0.012684926 -2169.8847 0 Loop time of 0.817039 on 1 procs for 544 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 = -2169.88407589 -2169.88474907 -2169.88474907 Force two-norm initial, final = 1.5651 0.000103044 Force max component initial, final = 1.3617 4.75234e-05 Final line search alpha, max atom move = 1 4.75234e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55726 | 0.55726 | 0.55726 | 0.0 | 68.20 Neigh | 0.16126 | 0.16126 | 0.16126 | 0.0 | 19.74 Comm | 0.03392 | 0.03392 | 0.03392 | 0.0 | 4.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.064 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 188 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53787 -2169.9899 -2169.9899 -142.09568 114.62939 -165.82727 -375.08916 -2169.9899 0 53800 -2169.9905 -2169.9905 -119.84911 -224.04598 -9.703585 -125.79775 -2169.9905 0 53900 -2169.9906 -2169.9906 2.7261526 6.3468842 3.8450983 -2.0135249 -2169.9906 0 54000 -2169.9906 -2169.9906 0.38108532 3.9909721 -1.8801785 -0.96753765 -2169.9906 0 54100 -2169.9906 -2169.9906 -0.0047389287 0.24371527 -0.18342136 -0.0745107 -2169.9906 0 54200 -2169.9906 -2169.9906 -0.049480755 -0.070272703 -0.025108811 -0.053060752 -2169.9906 0 54300 -2169.9906 -2169.9906 -0.032982064 0.012213205 -0.06261378 -0.048545619 -2169.9906 0 54400 -2169.9906 -2169.9906 -0.036891763 0.0068663204 -0.023451631 -0.094089979 -2169.9906 0 54500 -2169.9906 -2169.9906 -0.016520911 -0.014682748 -0.017178495 -0.017701489 -2169.9906 0 54532 -2169.9906 -2169.9906 -0.0066756335 -0.009489699 -0.012638277 0.0021010757 -2169.9906 0 Loop time of 1.05015 on 1 procs for 745 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 = -2169.98987451 -2169.9905924 -2169.9905924 Force two-norm initial, final = 1.62024 6.4806e-05 Force max component initial, final = 1.4052 4.73457e-05 Final line search alpha, max atom move = 1 4.73457e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.764 | 0.764 | 0.764 | 0.0 | 72.75 Neigh | 0.15695 | 0.15695 | 0.15695 | 0.0 | 14.95 Comm | 0.041612 | 0.041612 | 0.041612 | 0.0 | 3.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.08679 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54532 -2170.0988 -2170.0988 -146.16709 120.26245 -173.00739 -385.75633 -2170.0988 0 54600 -2170.0996 -2170.0996 3.9308748 4.5086456 -2.7603728 10.044352 -2170.0996 0 54700 -2170.0996 -2170.0996 8.9130367 10.755587 5.4875227 10.496001 -2170.0996 0 54800 -2170.0996 -2170.0996 -1.7028764 0.91005389 -3.2390782 -2.779605 -2170.0996 0 54900 -2170.0996 -2170.0996 -0.28453129 -0.3084662 -0.23894435 -0.30618331 -2170.0996 0 55000 -2170.0996 -2170.0996 -0.10154128 -0.11979462 -0.10866449 -0.076164719 -2170.0996 0 55100 -2170.0996 -2170.0996 0.0017823057 0.0083221527 0.013020589 -0.015995824 -2170.0996 0 55200 -2170.0996 -2170.0996 8.2130933e-05 0.00011714884 -1.3845346e-05 0.0001430893 -2170.0996 0 55300 -2170.0996 -2170.0996 2.2264792e-06 1.0009603e-05 7.9063487e-06 -1.1236514e-05 -2170.0996 0 55394 -2170.0996 -2170.0996 3.28232e-08 6.1154659e-08 -1.9498936e-08 5.6813876e-08 -2170.0996 0 Loop time of 1.21193 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.0988223 -2170.09958366 -2170.09958366 Force two-norm initial, final = 1.67225 3.7704e-10 Force max component initial, final = 1.44511 2.29085e-10 Final line search alpha, max atom move = 1 2.29085e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87996 | 0.87996 | 0.87996 | 0.0 | 72.61 Neigh | 0.18261 | 0.18261 | 0.18261 | 0.0 | 15.07 Comm | 0.048626 | 0.048626 | 0.048626 | 0.0 | 4.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.07 Other | | 0.09976 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 213 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55394 -2170.2107 -2170.2107 -149.85772 125.98474 -180.1052 -395.45269 -2170.2107 0 55400 -2170.2112 -2170.2112 -132.02478 -105.88916 -238.46523 -51.719955 -2170.2112 0 55500 -2170.2114 -2170.2114 3.8903611 0.47338983 4.6756243 6.5220691 -2170.2114 0 55600 -2170.2115 -2170.2115 -1.8384647 -0.10504069 -9.1193214 3.708968 -2170.2115 0 55700 -2170.2115 -2170.2115 0.055661116 0.049160454 -0.099430042 0.21725294 -2170.2115 0 55800 -2170.2115 -2170.2115 0.03623029 0.04951275 -0.06877219 0.12795031 -2170.2115 0 55900 -2170.2115 -2170.2115 -0.062196865 0.15888553 -0.15046404 -0.19501208 -2170.2115 0 56000 -2170.2115 -2170.2115 -0.063450131 -0.061684601 -0.03568395 -0.092981843 -2170.2115 0 56100 -2170.2115 -2170.2115 0.15877128 0.19095575 0.098563552 0.18679454 -2170.2115 0 56200 -2170.2115 -2170.2115 0.0039167936 -0.0054984198 0.013461592 0.0037872089 -2170.2115 0 56247 -2170.2115 -2170.2115 -0.00019125769 -0.00013817449 -0.00012134758 -0.000314251 -2170.2115 0 Loop time of 1.24081 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.21066086 -2170.21146294 -2170.21146294 Force two-norm initial, final = 1.72105 2.1161e-06 Force max component initial, final = 1.48139 1.17721e-06 Final line search alpha, max atom move = 1 1.17721e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87324 | 0.87324 | 0.87324 | 0.0 | 70.38 Neigh | 0.21646 | 0.21646 | 0.21646 | 0.0 | 17.45 Comm | 0.050757 | 0.050757 | 0.050757 | 0.0 | 4.09 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.09935 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 252 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56247 -2170.3251 -2170.3251 -153.15864 131.76579 -187.1418 -404.09991 -2170.3251 0 56300 -2170.3259 -2170.3259 -66.767657 -83.027976 -38.820253 -78.454743 -2170.3259 0 56400 -2170.3259 -2170.3259 12.715927 9.1308494 20.786236 8.2306955 -2170.3259 0 56500 -2170.3259 -2170.3259 0.081724324 0.071093102 0.095566559 0.078513311 -2170.3259 0 56505 -2170.3259 -2170.3259 -0.027680556 0.12361302 0.019649521 -0.22630421 -2170.3259 0 Loop time of 0.475765 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.3251049 -2170.32594458 -2170.32594458 Force two-norm initial, final = 1.7664 0.00101561 Force max component initial, final = 1.51373 0.000847726 Final line search alpha, max atom move = 1 0.000847726 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26389 | 0.26389 | 0.26389 | 0.0 | 55.47 Neigh | 0.16 | 0.16 | 0.16 | 0.0 | 33.63 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 4.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.05 Other | | 0.03052 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 186 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56505 -2170.4418 -2170.4418 -156.05474 137.73859 -194.06922 -411.83359 -2170.4418 0 56600 -2170.4427 -2170.4427 -1.3925013 0.37817321 1.6410244 -6.1967015 -2170.4427 0 56700 -2170.4427 -2170.4427 -2.0154011 -2.1315124 -0.70562587 -3.209065 -2170.4427 0 56800 -2170.4427 -2170.4427 0.013478178 0.68227887 -0.39681737 -0.24502697 -2170.4427 0 56900 -2170.4427 -2170.4427 1.6689182 1.1742158 3.2482271 0.58431185 -2170.4427 0 56961 -2170.4427 -2170.4427 -0.20371628 -0.13250612 -0.35803082 -0.12061189 -2170.4427 0 Loop time of 0.760962 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.44184114 -2170.4427157 -2170.4427157 Force two-norm initial, final = 1.80882 0.00153893 Force max component initial, final = 1.54265 0.00134108 Final line search alpha, max atom move = 1 0.00134108 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46778 | 0.46778 | 0.46778 | 0.0 | 61.47 Neigh | 0.20546 | 0.20546 | 0.20546 | 0.0 | 27.00 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 4.38 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.05 Other | | 0.0539 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 240 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56961 -2170.5605 -2170.5605 -158.6318 143.40029 -201.29097 -418.00472 -2170.5605 0 57000 -2170.5614 -2170.5614 -38.111426 -5.7706411 -8.8840916 -99.679547 -2170.5614 0 57100 -2170.5614 -2170.5614 -2.9655975 -6.5551469 1.3245015 -3.6661472 -2170.5614 0 57200 -2170.5614 -2170.5614 -0.085055011 -0.43244312 -0.91743383 1.0947119 -2170.5614 0 57300 -2170.5614 -2170.5614 0.082618388 -0.69571768 0.64861587 0.29495698 -2170.5614 0 57392 -2170.5614 -2170.5614 -0.01016638 0.19515702 0.0062046786 -0.23186084 -2170.5614 0 Loop time of 0.726749 on 1 procs for 431 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 = -2170.56052905 -2170.56143356 -2170.56143356 Force two-norm initial, final = 1.84638 0.00115908 Force max component initial, final = 1.56571 0.000868481 Final line search alpha, max atom move = 1 0.000868481 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43914 | 0.43914 | 0.43914 | 0.0 | 60.42 Neigh | 0.20518 | 0.20518 | 0.20518 | 0.0 | 28.23 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 4.33 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.05052 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 240 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57392 -2170.6808 -2170.6808 -160.33439 149.7151 -207.65268 -423.06559 -2170.6808 0 57400 -2170.6814 -2170.6814 25.214056 5.9319844 35.473502 34.236681 -2170.6814 0 57500 -2170.6817 -2170.6817 0.11790269 -1.0357661 1.3266091 0.062865076 -2170.6817 0 57600 -2170.6817 -2170.6817 -0.11667141 -0.074099982 -0.54499126 0.26907701 -2170.6817 0 57700 -2170.6817 -2170.6817 -0.32682673 -0.29748505 -0.56691676 -0.11607839 -2170.6817 0 57800 -2170.6817 -2170.6817 -0.13430523 -0.071078173 -0.12623538 -0.20560216 -2170.6817 0 57900 -2170.6817 -2170.6817 -0.053111419 -0.03985596 -0.022817964 -0.096660333 -2170.6817 0 58000 -2170.6817 -2170.6817 0.025807613 0.10952373 -0.0067457262 -0.025355168 -2170.6817 0 58076 -2170.6817 -2170.6817 0.052464341 0.0287303 0.062779286 0.065883438 -2170.6817 0 Loop time of 0.960024 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.68079662 -2170.68172438 -2170.68172438 Force two-norm initial, final = 1.87981 0.000366923 Force max component initial, final = 1.58461 0.000246771 Final line search alpha, max atom move = 1 0.000246771 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70065 | 0.70065 | 0.70065 | 0.0 | 72.98 Neigh | 0.14039 | 0.14039 | 0.14039 | 0.0 | 14.62 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 4.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.06 Other | | 0.07974 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58076 -2170.8022 -2170.8022 -161.61909 155.59996 -214.18043 -426.27679 -2170.8022 0 58100 -2170.8031 -2170.8031 8.5147195 5.7235768 11.675296 8.1452856 -2170.8031 0 58200 -2170.8032 -2170.8032 -9.6552436 -21.783824 -9.5674881 2.3855811 -2170.8032 0 58300 -2170.8032 -2170.8032 -0.21698906 -0.20004003 -0.22632649 -0.22460064 -2170.8032 0 58400 -2170.8032 -2170.8032 -0.4122438 0.34512885 -1.0833139 -0.4985463 -2170.8032 0 58500 -2170.8032 -2170.8032 -0.21166737 -0.29679128 -0.1111609 -0.22704994 -2170.8032 0 58574 -2170.8032 -2170.8032 0.1067875 0.15198421 0.046925626 0.12145268 -2170.8032 0 Loop time of 0.75546 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.80223534 -2170.8031812 -2170.8031812 Force two-norm initial, final = 1.90723 0.00083778 Force max component initial, final = 1.59658 0.000569207 Final line search alpha, max atom move = 1 0.000569207 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 67.49 Neigh | 0.15507 | 0.15507 | 0.15507 | 0.0 | 20.53 Comm | 0.031635 | 0.031635 | 0.031635 | 0.0 | 4.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.05833 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58574 -2170.9246 -2170.9246 -199.92121 141.59909 -222.72075 -518.64197 -2170.9246 0 58600 -2170.9255 -2170.9255 -78.453865 -14.823976 -98.650981 -121.88664 -2170.9255 0 58700 -2170.9256 -2170.9256 -5.2614686 -9.5377299 -13.205793 6.9591176 -2170.9256 0 58800 -2170.9256 -2170.9256 -0.14234505 0.022547951 -0.07111065 -0.37847245 -2170.9256 0 58900 -2170.9256 -2170.9256 0.33861081 1.2848499 -2.760544 2.4915265 -2170.9256 0 59000 -2170.9256 -2170.9256 -0.066167128 -0.14946043 0.042569889 -0.091610845 -2170.9256 0 59073 -2170.9256 -2170.9256 0.0030030519 -0.00345012 0.0070886921 0.0053705835 -2170.9256 0 Loop time of 0.808583 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.92455227 -2170.92562219 -2170.92562219 Force two-norm initial, final = 2.20447 4.15925e-05 Force max component initial, final = 1.94245 2.65482e-05 Final line search alpha, max atom move = 1 2.65482e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5252 | 0.5252 | 0.5252 | 0.0 | 64.95 Neigh | 0.18863 | 0.18863 | 0.18863 | 0.0 | 23.33 Comm | 0.034051 | 0.034051 | 0.034051 | 0.0 | 4.21 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.06014 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 218 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59073 -2171.0475 -2171.0475 -162.82272 168.0425 -227.11251 -429.39815 -2171.0475 0 59100 -2171.0483 -2171.0483 23.446412 -54.660635 -5.8293757 130.82925 -2171.0483 0 59200 -2171.0484 -2171.0484 -2.8919823 -5.1903158 -1.0736577 -2.4119733 -2171.0484 0 59300 -2171.0484 -2171.0484 -1.5021516 -1.7609245 -4.1508406 1.4053103 -2171.0484 0 59400 -2171.0484 -2171.0484 0.055200843 0.59492106 -0.08165233 -0.3476662 -2171.0484 0 59494 -2171.0484 -2171.0484 -0.039403428 -0.082789467 -0.017988296 -0.01743252 -2171.0484 0 Loop time of 0.689285 on 1 procs for 421 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.04747208 -2171.04843616 -2171.04843616 Force two-norm initial, final = 1.95263 0.000471921 Force max component initial, final = 1.60814 0.000310035 Final line search alpha, max atom move = 1 0.000310035 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43091 | 0.43091 | 0.43091 | 0.0 | 62.52 Neigh | 0.17766 | 0.17766 | 0.17766 | 0.0 | 25.78 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 4.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.06 Other | | 0.05002 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48512 ave 48512 max 48512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48512 Ave neighs/atom = 418.207 Neighbor list builds = 206 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59494 -2171.17 -2171.17 -162.30225 174.18893 -233.16927 -427.92642 -2171.17 0 59500 -2171.1706 -2171.1706 -128.35027 -173.26245 -206.56682 -5.2215425 -2171.1706 0 59600 -2171.171 -2171.171 -14.320886 -40.02617 -5.2775382 2.3410515 -2171.171 0 59700 -2171.171 -2171.171 0.02976023 -0.80058753 0.084873082 0.80499514 -2171.171 0 59800 -2171.171 -2171.171 -0.16999911 -0.39553268 -1.0253005 0.91083589 -2171.171 0 59900 -2171.171 -2171.171 -0.31726 -0.77831563 0.38383538 -0.55729974 -2171.171 0 60000 -2171.171 -2171.171 -0.0081013892 -0.037072876 0.0042473785 0.0085213298 -2171.171 0 60100 -2171.171 -2171.171 -0.00049494651 -0.0018472433 9.6565075e-05 0.00026583872 -2171.171 0 60200 -2171.171 -2171.171 6.2352514e-05 9.9682246e-05 8.3910082e-05 3.4652138e-06 -2171.171 0 60300 -2171.171 -2171.171 4.1818889e-08 4.2721462e-08 4.7414759e-08 3.5320447e-08 -2171.171 0 60345 -2171.171 -2171.171 1.9864811e-07 1.4437468e-07 2.5644237e-07 1.9512727e-07 -2171.171 0 Loop time of 1.22161 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.17001913 -2171.1709813 -2171.1709813 Force two-norm initial, final = 1.96542 1.34125e-09 Force max component initial, final = 1.60257 9.60351e-10 Final line search alpha, max atom move = 1 9.60351e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87305 | 0.87305 | 0.87305 | 0.0 | 71.47 Neigh | 0.19761 | 0.19761 | 0.19761 | 0.0 | 16.18 Comm | 0.049654 | 0.049654 | 0.049654 | 0.0 | 4.06 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1003 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 228 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60345 -2171.2918 -2171.2918 -160.97169 180.54337 -238.94953 -424.5089 -2171.2918 0 60400 -2171.2926 -2171.2926 1.9211991 13.523791 1.6529711 -9.4131644 -2171.2926 0 60500 -2171.2927 -2171.2927 -2.4886398 -0.52388677 -0.9808468 -5.9611859 -2171.2927 0 60600 -2171.2927 -2171.2927 1.1647272 1.9390845 0.39388257 1.1612147 -2171.2927 0 60700 -2171.2927 -2171.2927 -0.066341043 -0.050141573 -0.091089185 -0.05779237 -2171.2927 0 60800 -2171.2927 -2171.2927 -0.14166758 0.0049577931 -0.34003009 -0.089930444 -2171.2927 0 60895 -2171.2927 -2171.2927 0.051595907 -0.031425379 0.088395098 0.097818001 -2171.2927 0 Loop time of 0.856843 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.29175201 -2171.29270184 -2171.29270184 Force two-norm initial, final = 1.97237 0.000976564 Force max component initial, final = 1.58971 0.000366315 Final line search alpha, max atom move = 1 0.000366315 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56353 | 0.56353 | 0.56353 | 0.0 | 65.77 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 22.31 Comm | 0.036599 | 0.036599 | 0.036599 | 0.0 | 4.27 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.06497 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 222 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60895 -2171.4121 -2171.4121 -158.84639 186.81261 -244.38735 -418.96444 -2171.4121 0 60900 -2171.4126 -2171.4126 30.363027 413.15533 -293.96187 -28.104379 -2171.4126 0 61000 -2171.413 -2171.413 -0.055277495 -0.81156733 -0.69674463 1.3424795 -2171.413 0 61100 -2171.413 -2171.413 -2.484042 -4.0007426 -0.92156755 -2.529816 -2171.413 0 61200 -2171.413 -2171.413 0.36851661 0.73031157 0.88359926 -0.50836099 -2171.413 0 61300 -2171.413 -2171.413 0.052115459 0.13341765 -0.0080001539 0.03092888 -2171.413 0 61400 -2171.413 -2171.413 0.020632716 0.016252993 0.034421978 0.011223177 -2171.413 0 61500 -2171.413 -2171.413 0.037241654 0.062230473 0.025712242 0.023782247 -2171.413 0 61600 -2171.413 -2171.413 -0.0375377 -0.037856175 -0.037070214 -0.037686711 -2171.413 0 61700 -2171.413 -2171.413 0.0027592877 0.013319114 -0.0021020545 -0.0029391965 -2171.413 0 61800 -2171.413 -2171.413 3.6444664e-06 5.7383447e-05 -2.015416e-05 -2.6295887e-05 -2171.413 0 61900 -2171.413 -2171.413 8.5492218e-07 -8.7905997e-07 7.9785221e-06 -4.5346956e-06 -2171.413 0 62000 -2171.413 -2171.413 -1.9129112e-08 2.0696751e-07 9.1954943e-08 -3.5630979e-07 -2171.413 0 62048 -2171.413 -2171.413 5.1850842e-08 -4.7764575e-07 5.6264205e-07 7.0556224e-08 -2171.413 0 Loop time of 1.54748 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.41207099 -2171.41300217 -2171.41300217 Force two-norm initial, final = 1.97266 2.88095e-09 Force max component initial, final = 1.56889 2.1069e-09 Final line search alpha, max atom move = 1 2.1069e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 76.15 Neigh | 0.17217 | 0.17217 | 0.17217 | 0.0 | 11.13 Comm | 0.060367 | 0.060367 | 0.060367 | 0.0 | 3.90 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.07 Other | | 0.1353 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 200 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62048 -2171.5303 -2171.5303 -155.99892 193.16958 -249.70957 -411.45677 -2171.5303 0 62100 -2171.5312 -2171.5312 -2.0057962 -1.1041827 -5.1262299 0.21302411 -2171.5312 0 62200 -2171.5312 -2171.5312 -2.4552252 -4.0289933 1.3987355 -4.7354178 -2171.5312 0 62300 -2171.5312 -2171.5312 -0.49879401 -2.5923597 0.67029478 0.42568291 -2171.5312 0 62400 -2171.5312 -2171.5312 -0.06813115 -0.20595898 -0.27141126 0.27297679 -2171.5312 0 62500 -2171.5312 -2171.5312 0.035469524 0.035877174 0.056794545 0.013736855 -2171.5312 0 62575 -2171.5312 -2171.5312 -0.098828911 0.071445501 -0.087579468 -0.28035276 -2171.5312 0 Loop time of 0.79989 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.53034559 -2171.53124633 -2171.53124633 Force two-norm initial, final = 1.96741 0.00113816 Force max component initial, final = 1.54073 0.00104981 Final line search alpha, max atom move = 1 0.00104981 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54371 | 0.54371 | 0.54371 | 0.0 | 67.97 Neigh | 0.15891 | 0.15891 | 0.15891 | 0.0 | 19.87 Comm | 0.033703 | 0.033703 | 0.033703 | 0.0 | 4.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.06298 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 182 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 : 62575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62575 -2171.6459 -2171.6459 -152.31951 199.57025 -254.6969 -401.83188 -2171.6459 0 62600 -2171.6466 -2171.6466 -11.550184 -6.65406 0.87142015 -28.867913 -2171.6466 0 62700 -2171.6468 -2171.6468 1.2867767 -3.9878921 3.3748098 4.4734123 -2171.6468 0 62800 -2171.6468 -2171.6468 0.070642666 0.00099578939 0.090907554 0.12002465 -2171.6468 0 62900 -2171.6468 -2171.6468 -0.41395198 -1.0139408 -0.86810876 0.64019367 -2171.6468 0 63000 -2171.6468 -2171.6468 -0.089841546 -0.044273612 -0.15973547 -0.065515559 -2171.6468 0 63100 -2171.6468 -2171.6468 -0.038919086 -0.067099837 -0.060080028 0.010422607 -2171.6468 0 63200 -2171.6468 -2171.6468 -0.046419795 -0.012279268 0.015532498 -0.14251261 -2171.6468 0 63268 -2171.6468 -2171.6468 -0.08481322 -0.085275639 -0.13130549 -0.037858531 -2171.6468 0 Loop time of 0.984725 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.64589585 -2171.64675827 -2171.64675827 Force two-norm initial, final = 1.9562 0.000671071 Force max component initial, final = 1.50463 0.000491661 Final line search alpha, max atom move = 1 0.000491661 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71228 | 0.71228 | 0.71228 | 0.0 | 72.33 Neigh | 0.15126 | 0.15126 | 0.15126 | 0.0 | 15.36 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 3.95 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.08152 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 176 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63268 -2171.758 -2171.758 -147.60126 205.73003 -259.27326 -389.26056 -2171.758 0 63300 -2171.7587 -2171.7587 -0.00051079747 -6.398031 -6.5298545 12.926353 -2171.7587 0 63400 -2171.7588 -2171.7588 -0.97130113 -2.710787 -2.5497929 2.3466766 -2171.7588 0 63500 -2171.7588 -2171.7588 -0.049480403 -0.045823518 -0.062555867 -0.040061824 -2171.7588 0 63600 -2171.7588 -2171.7588 0.35733186 0.56319256 0.28364196 0.22516106 -2171.7588 0 63700 -2171.7588 -2171.7588 -0.030944158 -0.048649236 -0.020496429 -0.023686808 -2171.7588 0 63800 -2171.7588 -2171.7588 -0.021029601 -0.10015178 -0.0085938089 0.045656791 -2171.7588 0 63900 -2171.7588 -2171.7588 -0.022776307 -0.0045576296 -0.019238318 -0.044532974 -2171.7588 0 64000 -2171.7588 -2171.7588 0.0010131455 0.00077267451 0.0012819004 0.00098486151 -2171.7588 0 64100 -2171.7588 -2171.7588 1.2106561e-05 -0.00010548803 9.6523519e-05 4.5284191e-05 -2171.7588 0 64110 -2171.7588 -2171.7588 5.792055e-05 0.00024835311 -6.5561942e-05 -9.0295145e-06 -2171.7588 0 Loop time of 1.15926 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.75800714 -2171.75882255 -2171.75882255 Force two-norm initial, final = 1.93637 9.91878e-07 Force max component initial, final = 1.45751 9.29847e-07 Final line search alpha, max atom move = 1 9.29847e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86467 | 0.86467 | 0.86467 | 0.0 | 74.59 Neigh | 0.14833 | 0.14833 | 0.14833 | 0.0 | 12.79 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 4.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.0989 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64110 -2171.866 -2171.866 -151.27112 189.98833 -268.02485 -375.77684 -2171.866 0 64200 -2171.8667 -2171.8667 -7.8598678 1.8301935 -15.029684 -10.380113 -2171.8667 0 64300 -2171.8668 -2171.8668 -1.1637231 -0.94087452 1.4089217 -3.9592163 -2171.8668 0 64400 -2171.8668 -2171.8668 -0.12559343 -0.44896315 0.42878307 -0.3566002 -2171.8668 0 64500 -2171.8668 -2171.8668 -0.032817017 0.15619548 -0.10232375 -0.15232278 -2171.8668 0 64600 -2171.8668 -2171.8668 -0.032483237 -0.070512076 -0.05822335 0.031285716 -2171.8668 0 64700 -2171.8668 -2171.8668 -0.028010103 -0.0074152295 0.0081354836 -0.084750563 -2171.8668 0 64800 -2171.8668 -2171.8668 -0.011917293 -0.024965947 0.036814397 -0.047600327 -2171.8668 0 64900 -2171.8668 -2171.8668 0.00010383669 0.0015041956 -0.0012967515 0.00010406604 -2171.8668 0 64920 -2171.8668 -2171.8668 2.9380299e-05 0.00065667815 -8.3980578e-05 -0.00048455668 -2171.8668 0 Loop time of 1.1419 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 = -2171.86601489 -2171.86677772 -2171.86677772 Force two-norm initial, final = 1.89106 3.37638e-06 Force max component initial, final = 1.40698 2.45856e-06 Final line search alpha, max atom move = 1 2.45856e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82966 | 0.82966 | 0.82966 | 0.0 | 72.66 Neigh | 0.16985 | 0.16985 | 0.16985 | 0.0 | 14.87 Comm | 0.046253 | 0.046253 | 0.046253 | 0.0 | 4.05 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.09528 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 196 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64920 -2171.9691 -2171.9691 -135.23208 218.17191 -267.03011 -356.83804 -2171.9691 0 65000 -2171.9698 -2171.9698 21.569876 8.5774806 28.118956 28.01319 -2171.9698 0 65100 -2171.9698 -2171.9698 0.69550114 0.85114419 0.82638346 0.40897577 -2171.9698 0 65200 -2171.9698 -2171.9698 0.052073538 0.061172034 0.037598049 0.057450531 -2171.9698 0 65300 -2171.9698 -2171.9698 -0.016119443 -0.18924081 0.039672269 0.10121021 -2171.9698 0 65400 -2171.9698 -2171.9698 0.028264552 0.029951179 0.023025667 0.031816808 -2171.9698 0 65453 -2171.9698 -2171.9698 0.0069586765 0.0116486 0.010310091 -0.0010826621 -2171.9698 0 Loop time of 0.820658 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.96910683 -2171.96980306 -2171.96980306 Force two-norm initial, final = 1.87807 6.61054e-05 Force max component initial, final = 1.33602 4.36101e-05 Final line search alpha, max atom move = 1 4.36101e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54738 | 0.54738 | 0.54738 | 0.0 | 66.70 Neigh | 0.17451 | 0.17451 | 0.17451 | 0.0 | 21.26 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 4.24 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.06343 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 200 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65453 -2172.0664 -2172.0664 -127.48055 224.32408 -270.23332 -336.53241 -2172.0664 0 65500 -2172.067 -2172.067 -1.508966 0.34780643 -1.1601392 -3.7145652 -2172.067 0 65600 -2172.067 -2172.067 -2.5852068 -3.1232673 -3.2983273 -1.3340258 -2172.067 0 65700 -2172.067 -2172.067 -0.3986937 0.48862216 -1.8121707 0.12746743 -2172.067 0 65800 -2172.067 -2172.067 0.026211561 0.27348731 -0.22340894 0.028556318 -2172.067 0 65900 -2172.067 -2172.067 0.15716315 0.079644462 0.18853956 0.20330543 -2172.067 0 65989 -2172.067 -2172.067 -0.12305933 -0.20716514 -0.13983597 -0.022176885 -2172.067 0 Loop time of 0.814006 on 1 procs for 536 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 = -2172.06639368 -2172.0670196 -2172.0670196 Force two-norm initial, final = 1.83948 0.00105233 Force max component initial, final = 1.25996 0.000775564 Final line search alpha, max atom move = 1 0.000775564 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55072 | 0.55072 | 0.55072 | 0.0 | 67.66 Neigh | 0.16468 | 0.16468 | 0.16468 | 0.0 | 20.23 Comm | 0.034497 | 0.034497 | 0.034497 | 0.0 | 4.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.06 Other | | 0.06355 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65989 -2172.157 -2172.157 -118.77988 230.13438 -273.0862 -313.38781 -2172.157 0 66000 -2172.1574 -2172.1574 -90.589562 -81.222841 -152.3575 -38.188345 -2172.1574 0 66100 -2172.1576 -2172.1576 -0.40099019 -0.7144844 -0.86809344 0.37960726 -2172.1576 0 66200 -2172.1576 -2172.1576 0.12989553 -0.0094142773 0.84267243 -0.44357155 -2172.1576 0 66300 -2172.1576 -2172.1576 0.45629285 0.78935653 0.18906476 0.39045724 -2172.1576 0 66400 -2172.1576 -2172.1576 -0.28643634 -0.31026287 -0.11779834 -0.43124781 -2172.1576 0 66500 -2172.1576 -2172.1576 -0.036137535 -0.14281268 0.0064611739 0.027938906 -2172.1576 0 66600 -2172.1576 -2172.1576 0.040425225 0.021876165 0.11821095 -0.018811442 -2172.1576 0 66700 -2172.1576 -2172.1576 0.17441981 0.27551606 0.42073414 -0.17299078 -2172.1576 0 66704 -2172.1576 -2172.1576 0.22337041 0.16402739 0.11212414 0.39395969 -2172.1576 0 Loop time of 1.02715 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.15703068 -2172.15757943 -2172.15757943 Force two-norm initial, final = 1.79515 0.00165391 Force max component initial, final = 1.17328 0.00147494 Final line search alpha, max atom move = 1 0.00147494 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73391 | 0.73391 | 0.73391 | 0.0 | 71.45 Neigh | 0.16596 | 0.16596 | 0.16596 | 0.0 | 16.16 Comm | 0.042417 | 0.042417 | 0.042417 | 0.0 | 4.13 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.08412 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66704 -2172.2401 -2172.2401 -108.48537 236.37897 -274.97839 -286.85669 -2172.2401 0 66800 -2172.2406 -2172.2406 4.2283633 -23.651437 12.725772 23.610755 -2172.2406 0 66900 -2172.2406 -2172.2406 -0.54364766 -1.919533 -0.054896512 0.34348654 -2172.2406 0 67000 -2172.2406 -2172.2406 -0.0042256446 0.34239997 -0.44955243 0.094475522 -2172.2406 0 67100 -2172.2406 -2172.2406 -0.00022905683 -0.021941469 0.072441067 -0.051186769 -2172.2406 0 67200 -2172.2406 -2172.2406 -0.008276648 -0.02144646 -0.0044813312 0.0010978473 -2172.2406 0 67245 -2172.2406 -2172.2406 -0.00046560864 -0.0028381994 0.00072224387 0.00071912962 -2172.2406 0 Loop time of 0.794091 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.24014288 -2172.24061282 -2172.24061282 Force two-norm initial, final = 1.74509 1.17381e-05 Force max component initial, final = 1.07392 1.06248e-05 Final line search alpha, max atom move = 1 1.06248e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55484 | 0.55484 | 0.55484 | 0.0 | 69.87 Neigh | 0.14196 | 0.14196 | 0.14196 | 0.0 | 17.88 Comm | 0.032892 | 0.032892 | 0.032892 | 0.0 | 4.14 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.06384 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67245 -2172.3148 -2172.3148 -97.627983 241.89689 -276.64696 -258.13388 -2172.3148 0 67300 -2172.3152 -2172.3152 3.4721965 6.308212 1.0527355 3.055642 -2172.3152 0 67400 -2172.3152 -2172.3152 0.08195901 0.65136727 -0.72128648 0.31579624 -2172.3152 0 67500 -2172.3152 -2172.3152 0.24038877 0.76559852 0.22139806 -0.26583026 -2172.3152 0 67600 -2172.3152 -2172.3152 -0.071615483 -0.12423621 -0.028731991 -0.061878244 -2172.3152 0 67700 -2172.3152 -2172.3152 -0.029951164 -0.04781682 -0.024113995 -0.017922676 -2172.3152 0 67800 -2172.3152 -2172.3152 -0.0035423571 -0.0018781161 0.0028867953 -0.011635751 -2172.3152 0 67875 -2172.3152 -2172.3152 -0.057804851 -0.092469572 -0.039053096 -0.041891885 -2172.3152 0 Loop time of 1.01658 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.314846 -2172.31523525 -2172.31523525 Force two-norm initial, final = 1.69302 0.000421025 Force max component initial, final = 1.03567 0.000346153 Final line search alpha, max atom move = 1 0.000346153 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7712 | 0.7712 | 0.7712 | 0.0 | 75.86 Neigh | 0.13507 | 0.13507 | 0.13507 | 0.0 | 13.29 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 3.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.07369 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48528 ave 48528 max 48528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48528 Ave neighs/atom = 418.345 Neighbor list builds = 156 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67875 -2172.3802 -2172.3802 -85.461619 247.2608 -277.62314 -226.02252 -2172.3802 0 67900 -2172.3805 -2172.3805 8.3996993 46.501934 -19.085849 -2.2169874 -2172.3805 0 68000 -2172.3806 -2172.3806 -1.6372549 -5.3253217 -3.1380261 3.5515832 -2172.3806 0 68100 -2172.3806 -2172.3806 0.10475619 0.37411196 0.247532 -0.3073754 -2172.3806 0 68200 -2172.3806 -2172.3806 0.099060615 -0.49940821 1.4167419 -0.62015188 -2172.3806 0 68291 -2172.3806 -2172.3806 0.0040286 0.010143098 -0.0018077959 0.0037504978 -2172.3806 0 Loop time of 0.657835 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 = -2172.38024603 -2172.38055553 -2172.38055553 Force two-norm initial, final = 1.63812 0.000233536 Force max component initial, final = 1.03931 4.45451e-05 Final line search alpha, max atom move = 1 4.45451e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42514 | 0.42514 | 0.42514 | 0.0 | 64.63 Neigh | 0.15556 | 0.15556 | 0.15556 | 0.0 | 23.65 Comm | 0.027696 | 0.027696 | 0.027696 | 0.0 | 4.21 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.049 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48592 ave 48592 max 48592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48592 Ave neighs/atom = 418.897 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68291 -2172.4355 -2172.4355 -72.035372 252.53881 -277.87006 -190.77487 -2172.4355 0 68300 -2172.4356 -2172.4356 6.2952408 1.7285852 11.184758 5.972379 -2172.4356 0 68400 -2172.4357 -2172.4357 -0.72033652 0.092313955 0.072117281 -2.3254408 -2172.4357 0 68500 -2172.4357 -2172.4357 -0.05893711 -0.059458878 -0.012876069 -0.10447638 -2172.4357 0 68600 -2172.4357 -2172.4357 -0.14304942 4.6578746e-05 -0.27315742 -0.15603743 -2172.4357 0 68700 -2172.4357 -2172.4357 0.024789021 0.017834242 0.046198163 0.010334658 -2172.4357 0 68800 -2172.4357 -2172.4357 -0.0026655627 0.0041042307 -0.0016843405 -0.010416578 -2172.4357 0 68900 -2172.4357 -2172.4357 -0.0020868828 -0.0037458938 -0.014050369 0.011535614 -2172.4357 0 69000 -2172.4357 -2172.4357 -0.0087908174 -0.0064268049 -0.011962179 -0.0079834682 -2172.4357 0 69100 -2172.4357 -2172.4357 -3.954741e-06 -8.8989358e-06 -1.3257226e-05 1.0291939e-05 -2172.4357 0 69200 -2172.4357 -2172.4357 -2.7246321e-07 -2.0642217e-07 -2.7065043e-07 -3.4031703e-07 -2172.4357 0 69295 -2172.4357 -2172.4357 6.5909594e-08 -7.8593558e-08 1.5380693e-07 1.2251541e-07 -2172.4357 0 Loop time of 1.29876 on 1 procs for 1004 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.4354512 -2172.43568526 -2172.43568526 Force two-norm initial, final = 1.58354 7.97562e-10 Force max component initial, final = 1.04021 5.75794e-10 Final line search alpha, max atom move = 1 5.75794e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 79.44 Neigh | 0.099899 | 0.099899 | 0.099899 | 0.0 | 7.69 Comm | 0.048727 | 0.048727 | 0.048727 | 0.0 | 3.75 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.1172 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48608 ave 48608 max 48608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48608 Ave neighs/atom = 419.034 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69295 -2172.4796 -2172.4796 -57.549088 257.3764 -277.47346 -152.55021 -2172.4796 0 69300 -2172.4796 -2172.4796 -29.897363 56.631722 -149.8282 3.504389 -2172.4796 0 69400 -2172.4797 -2172.4797 -1.9170917 -0.94336843 -3.8831362 -0.92477053 -2172.4797 0 69500 -2172.4797 -2172.4797 -0.093177074 -0.071113702 0.0083242742 -0.21674179 -2172.4797 0 69600 -2172.4797 -2172.4797 0.017488754 0.010283351 0.028321727 0.013861185 -2172.4797 0 69700 -2172.4797 -2172.4797 0.00013866511 -0.00072403003 -0.00024025217 0.0013802775 -2172.4797 0 69800 -2172.4797 -2172.4797 3.8485143e-05 8.8911873e-05 6.5962634e-06 1.9947293e-05 -2172.4797 0 69900 -2172.4797 -2172.4797 3.9825715e-05 8.5636491e-05 6.4155966e-05 -3.0315311e-05 -2172.4797 0 70000 -2172.4797 -2172.4797 6.785258e-09 -1.233884e-08 1.6560444e-08 1.613417e-08 -2172.4797 0 70100 -2172.4797 -2172.4797 -1.022737e-07 -1.528466e-07 -4.7010051e-08 -1.0696446e-07 -2172.4797 0 70121 -2172.4797 -2172.4797 2.7756167e-08 1.3040385e-07 -6.8218805e-09 -4.0313473e-08 -2172.4797 0 Loop time of 1.0614 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.47958302 -2172.4797494 -2172.4797494 Force two-norm initial, final = 1.53208 5.72559e-10 Force max component initial, final = 1.03871 4.88134e-10 Final line search alpha, max atom move = 1 4.88134e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85072 | 0.85072 | 0.85072 | 0.0 | 80.15 Neigh | 0.073053 | 0.073053 | 0.073053 | 0.0 | 6.88 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 3.80 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.06 Other | | 0.09644 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70121 -2172.5118 -2172.5118 -41.961729 261.84465 -276.37834 -111.3515 -2172.5118 0 70200 -2172.5119 -2172.5119 0.20729454 6.0925594 -2.7141896 -2.7564862 -2172.5119 0 70300 -2172.5119 -2172.5119 0.11160674 0.19372241 0.42912562 -0.28802781 -2172.5119 0 70400 -2172.5119 -2172.5119 0.18290324 0.40702031 0.34673536 -0.20504597 -2172.5119 0 70493 -2172.5119 -2172.5119 0.0057134632 -0.01872306 -0.00069312483 0.036556575 -2172.5119 0 Loop time of 0.553543 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.51178773 -2172.51189791 -2172.51189791 Force two-norm initial, final = 1.4874 0.000404089 Force max component initial, final = 1.0346 0.000136847 Final line search alpha, max atom move = 1 0.000136847 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37988 | 0.37988 | 0.37988 | 0.0 | 68.63 Neigh | 0.10675 | 0.10675 | 0.10675 | 0.0 | 19.28 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 4.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.06 Other | | 0.04365 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48616 ave 48616 max 48616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48616 Ave neighs/atom = 419.103 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70493 -2172.5312 -2172.5312 -25.315295 265.8578 -274.56497 -67.23872 -2172.5312 0 70500 -2172.5313 -2172.5313 33.267048 60.403843 15.430381 23.966919 -2172.5313 0 70600 -2172.5313 -2172.5313 -0.41842082 -0.29721906 -0.89900396 -0.05903944 -2172.5313 0 70694 -2172.5313 -2172.5313 -0.099380575 -0.024583396 0.064083623 -0.33764195 -2172.5313 0 Loop time of 0.316964 on 1 procs for 201 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.53124864 -2172.5313182 -2172.5313182 Force two-norm initial, final = 1.45357 0.00181495 Force max component initial, final = 1.0278 0.00126393 Final line search alpha, max atom move = 1 0.00126393 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20764 | 0.20764 | 0.20764 | 0.0 | 65.51 Neigh | 0.071907 | 0.071907 | 0.071907 | 0.0 | 22.69 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 4.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.06 Other | | 0.02382 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70694 -2172.5372 -2172.5372 -7.7867173 269.39372 -271.96003 -20.79384 -2172.5372 0 70700 -2172.5372 -2172.5372 -1.6094691 22.587701 -28.085146 0.66903773 -2172.5372 0 70800 -2172.5372 -2172.5372 -0.060914216 -0.41471536 -0.85709867 1.0890714 -2172.5372 0 70900 -2172.5372 -2172.5372 0.56862688 0.49317633 0.27059178 0.94211253 -2172.5372 0 71000 -2172.5372 -2172.5372 0.0042389296 -0.25513406 -0.023443722 0.29129457 -2172.5372 0 71100 -2172.5372 -2172.5372 -0.14649176 -0.18761731 0.021383639 -0.2732416 -2172.5372 0 71131 -2172.5372 -2172.5372 0.24641294 0.17028704 0.37057643 0.19837534 -2172.5372 0 Loop time of 0.556616 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 = -2172.53720009 -2172.53724833 -2172.53724833 Force two-norm initial, final = 1.43516 0.00169853 Force max component initial, final = 1.01805 0.00138726 Final line search alpha, max atom move = 1 0.00138726 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44803 | 0.44803 | 0.44803 | 0.0 | 80.49 Neigh | 0.035906 | 0.035906 | 0.035906 | 0.0 | 6.45 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 3.84 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.07 Other | | 0.05081 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71131 -2172.5302 -2172.5302 9.4246243 -269.19447 272.88788 24.580463 -2172.5302 0 71200 -2172.5303 -2172.5303 0.80696946 1.9969945 1.2397043 -0.81579038 -2172.5303 0 71300 -2172.5303 -2172.5303 0.037881436 0.14224556 0.21871918 -0.24732044 -2172.5303 0 71400 -2172.5303 -2172.5303 0.21584707 0.26826897 0.2253762 0.15389604 -2172.5303 0 71500 -2172.5303 -2172.5303 -0.014003766 -0.011939004 -0.01341422 -0.016658073 -2172.5303 0 71582 -2172.5303 -2172.5303 0.0012424564 0.0014051462 0.001218462 0.001103761 -2172.5303 0 Loop time of 0.582753 on 1 procs for 451 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.53023825 -2172.53028723 -2172.53028723 Force two-norm initial, final = 1.43797 8.42119e-06 Force max component initial, final = 1.02152 5.26022e-06 Final line search alpha, max atom move = 1 5.26022e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4684 | 0.4684 | 0.4684 | 0.0 | 80.38 Neigh | 0.037843 | 0.037843 | 0.037843 | 0.0 | 6.49 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 3.84 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.07 Other | | 0.05363 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71582 -2172.5098 -2172.5098 26.792042 -266.22183 275.48342 71.11453 -2172.5098 0 71600 -2172.5099 -2172.5099 -1.1749434 -18.560215 -12.260783 27.296168 -2172.5099 0 71700 -2172.5099 -2172.5099 0.16853423 -0.041700482 1.0199732 -0.47267002 -2172.5099 0 71800 -2172.5099 -2172.5099 -0.14141982 0.064738088 -0.15662559 -0.33237196 -2172.5099 0 71900 -2172.5099 -2172.5099 0.20795765 0.18549757 0.14560922 0.29276616 -2172.5099 0 72000 -2172.5099 -2172.5099 -0.061319597 -0.096964426 -0.028947461 -0.058046903 -2172.5099 0 72100 -2172.5099 -2172.5099 7.193772e-07 2.2009308e-07 -2.6340957e-07 2.2014481e-06 -2172.5099 0 72200 -2172.5099 -2172.5099 2.193556e-08 9.7779675e-09 -8.5538614e-09 6.4582575e-08 -2172.5099 0 72300 -2172.5099 -2172.5099 1.4352249e-08 -6.2907894e-08 -1.0175101e-08 1.1613974e-07 -2172.5099 0 72301 -2172.5099 -2172.5099 -7.5416536e-07 -1.277071e-06 -2.4111744e-07 -7.4430759e-07 -2172.5099 0 Loop time of 0.927365 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.50982927 -2172.50990134 -2172.50990134 Force two-norm initial, final = 1.45962 5.61598e-09 Force max component initial, final = 1.03124 4.78079e-09 Final line search alpha, max atom move = 1 4.78079e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73679 | 0.73679 | 0.73679 | 0.0 | 79.45 Neigh | 0.070426 | 0.070426 | 0.070426 | 0.0 | 7.59 Comm | 0.03552 | 0.03552 | 0.03552 | 0.0 | 3.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.08383 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72301 -2172.4767 -2172.4767 43.452162 -262.55559 277.70206 115.21002 -2172.4767 0 72400 -2172.4769 -2172.4769 -0.94452241 -2.2360146 -1.1141988 0.51664617 -2172.4769 0 72500 -2172.4769 -2172.4769 -0.029578739 -0.14562678 0.26654181 -0.20965125 -2172.4769 0 72600 -2172.4769 -2172.4769 0.16407204 0.12333224 0.41308548 -0.044201586 -2172.4769 0 72700 -2172.4769 -2172.4769 0.048851255 -0.052708007 0.17336576 0.025896013 -2172.4769 0 72800 -2172.4769 -2172.4769 0.00058800623 -0.00046744807 0.0011817281 0.0010497386 -2172.4769 0 72847 -2172.4769 -2172.4769 -0.00073129973 0.0006596437 -0.0031736034 0.00032006045 -2172.4769 0 Loop time of 0.723222 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.47674238 -2172.47685678 -2172.47685678 Force two-norm initial, final = 1.49687 1.31894e-05 Force max component initial, final = 1.03955 1.18796e-05 Final line search alpha, max atom move = 1 1.18796e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55865 | 0.55865 | 0.55865 | 0.0 | 77.24 Neigh | 0.071948 | 0.071948 | 0.071948 | 0.0 | 9.95 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 3.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.07 Other | | 0.06385 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72847 -2172.4318 -2172.4318 59.093293 -258.4143 279.17708 156.5171 -2172.4318 0 72900 -2172.432 -2172.432 27.812372 16.420034 44.29901 22.718072 -2172.432 0 73000 -2172.432 -2172.432 -0.42521012 -0.2069744 -0.74030175 -0.32835419 -2172.432 0 73100 -2172.432 -2172.432 -0.0016178741 -0.0015750366 -0.0018370277 -0.0014415579 -2172.432 0 73200 -2172.432 -2172.432 -2.8910909e-07 2.4353161e-05 1.3039051e-05 -3.8259538e-05 -2172.432 0 73300 -2172.432 -2172.432 -3.4188087e-09 -5.6218223e-08 -5.505202e-08 1.0101382e-07 -2172.432 0 73388 -2172.432 -2172.432 -5.8679561e-08 -3.3831073e-08 -1.4398116e-07 1.773549e-09 -2172.432 0 Loop time of 0.762194 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.43179715 -2172.4319691 -2172.4319691 Force two-norm initial, final = 1.54465 5.56094e-10 Force max component initial, final = 1.04508 5.38967e-10 Final line search alpha, max atom move = 1 5.38967e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55598 | 0.55598 | 0.55598 | 0.0 | 72.95 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 14.58 Comm | 0.03085 | 0.03085 | 0.03085 | 0.0 | 4.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.07 Other | | 0.0636 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48589 ave 48589 max 48589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48589 Ave neighs/atom = 418.871 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73388 -2172.3758 -2172.3758 73.664145 -253.85433 279.92783 194.91893 -2172.3758 0 73400 -2172.376 -2172.376 32.691151 93.18446 -56.513637 61.402631 -2172.376 0 73500 -2172.3761 -2172.3761 -9.0788107 -8.6819933 -13.20141 -5.3530293 -2172.3761 0 73600 -2172.3761 -2172.3761 -0.029022107 0.1113119 -0.19062679 -0.0077514324 -2172.3761 0 73700 -2172.3761 -2172.3761 0.00032201784 -0.00033562331 -0.0024717033 0.0037733802 -2172.3761 0 73772 -2172.3761 -2172.3761 1.3655437e-05 -0.00018083585 0.00021881746 2.9847062e-06 -2172.3761 0 Loop time of 0.59188 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.37584951 -2172.3760903 -2172.3760903 Force two-norm initial, final = 1.59886 1.08955e-06 Force max component initial, final = 1.0479 8.19116e-07 Final line search alpha, max atom move = 1 8.19116e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39439 | 0.39439 | 0.39439 | 0.0 | 66.63 Neigh | 0.12691 | 0.12691 | 0.12691 | 0.0 | 21.44 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 4.20 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.05 Other | | 0.04531 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48573 ave 48573 max 48573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48573 Ave neighs/atom = 418.733 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73772 -2172.3098 -2172.3098 87.125837 -248.92601 279.96324 230.34028 -2172.3098 0 73800 -2172.3101 -2172.3101 4.164409 65.068874 -24.031369 -28.544277 -2172.3101 0 73900 -2172.3101 -2172.3101 1.4573348 5.5311407 -1.1649641 0.0058278975 -2172.3101 0 74000 -2172.3101 -2172.3101 -0.072856268 -0.42530243 0.14584393 0.0608897 -2172.3101 0 74100 -2172.3101 -2172.3101 0.030370495 -0.033426061 0.091037857 0.033499689 -2172.3101 0 74200 -2172.3101 -2172.3101 0.0002106045 0.0014300599 0.00011840972 -0.00091665609 -2172.3101 0 74300 -2172.3101 -2172.3101 1.0924521e-05 3.3599174e-05 -5.4016667e-05 5.3191056e-05 -2172.3101 0 74400 -2172.3101 -2172.3101 4.9241043e-09 4.7339642e-08 5.3409196e-09 -3.7908249e-08 -2172.3101 0 74405 -2172.3101 -2172.3101 -3.7683569e-08 -2.889325e-08 -4.0913112e-08 -4.3244346e-08 -2172.3101 0 Loop time of 0.882875 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.30977921 -2172.31009646 -2172.31009646 Force two-norm initial, final = 1.65592 2.83214e-10 Force max component initial, final = 1.04805 1.61885e-10 Final line search alpha, max atom move = 1 1.61885e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65578 | 0.65578 | 0.65578 | 0.0 | 74.28 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 13.31 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 3.80 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.0753 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48557 ave 48557 max 48557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48557 Ave neighs/atom = 418.595 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74405 -2172.2345 -2172.2345 99.456938 -243.67952 279.30979 262.74055 -2172.2345 0 74500 -2172.2349 -2172.2349 -1.1604539 -1.6965645 -0.97890743 -0.80588966 -2172.2349 0 74600 -2172.2349 -2172.2349 0.0050750112 0.067550693 0.078169411 -0.13049507 -2172.2349 0 74700 -2172.2349 -2172.2349 0.0027740355 0.018742995 -0.026631424 0.016210536 -2172.2349 0 74800 -2172.2349 -2172.2349 2.0157172e-05 -3.8570433e-05 -0.000218961 0.00031800295 -2172.2349 0 74900 -2172.2349 -2172.2349 1.9923918e-08 -2.2223146e-07 1.7831598e-07 1.0368723e-07 -2172.2349 0 74949 -2172.2349 -2172.2349 2.5590312e-08 2.6807598e-08 2.6954621e-08 2.3008716e-08 -2172.2349 0 Loop time of 0.774726 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.23447824 -2172.23487612 -2172.23487612 Force two-norm initial, final = 1.71296 2.15977e-10 Force max component initial, final = 1.04562 1.00906e-10 Final line search alpha, max atom move = 1 1.00906e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5559 | 0.5559 | 0.5559 | 0.0 | 71.75 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 15.83 Comm | 0.031681 | 0.031681 | 0.031681 | 0.0 | 4.09 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.06 Other | | 0.06397 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74949 -2172.1508 -2172.1508 110.64883 -238.16297 277.99709 292.11236 -2172.1508 0 75000 -2172.1513 -2172.1513 -8.7866555 16.015523 -2.8169552 -39.558534 -2172.1513 0 75100 -2172.1513 -2172.1513 1.7690691 8.2902013 6.0474661 -9.0304601 -2172.1513 0 75200 -2172.1513 -2172.1513 -0.12027767 -0.15596182 -0.061174334 -0.14369685 -2172.1513 0 75300 -2172.1513 -2172.1513 0.013326968 0.012156911 0.010395709 0.017428284 -2172.1513 0 75400 -2172.1513 -2172.1513 0.0003111319 0.00089322226 -0.00085326211 0.00089343556 -2172.1513 0 75500 -2172.1513 -2172.1513 8.2850561e-05 0.00010844082 5.9396969e-05 8.0713891e-05 -2172.1513 0 75600 -2172.1513 -2172.1513 1.3661409e-06 9.6997808e-06 4.8995909e-06 -1.0500949e-05 -2172.1513 0 75700 -2172.1513 -2172.1513 1.040686e-06 1.31213e-06 1.3351914e-06 4.7473653e-07 -2172.1513 0 75800 -2172.1513 -2172.1513 6.576496e-08 -7.6723374e-08 2.6496994e-07 9.0483129e-09 -2172.1513 0 75818 -2172.1513 -2172.1513 -6.6536939e-09 -4.4970666e-09 -1.6751097e-08 1.2870816e-09 -2172.1513 0 Loop time of 1.19739 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.15084025 -2172.15131987 -2172.15131987 Force two-norm initial, final = 1.76774 1.10626e-10 Force max component initial, final = 1.09357 6.27099e-11 Final line search alpha, max atom move = 1 6.27099e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93034 | 0.93034 | 0.93034 | 0.0 | 77.70 Neigh | 0.11962 | 0.11962 | 0.11962 | 0.0 | 9.99 Comm | 0.045006 | 0.045006 | 0.045006 | 0.0 | 3.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1014 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75818 -2172.0598 -2172.0598 120.70492 -232.42065 276.05778 318.47763 -2172.0598 0 75900 -2172.0603 -2172.0603 18.170913 21.689833 43.225737 -10.402832 -2172.0603 0 76000 -2172.0603 -2172.0603 0.11891354 0.15882988 0.10547356 0.092437195 -2172.0603 0 Loop time of 0.3391 on 1 procs for 182 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 = -2172.05975113 -2172.06031092 -2172.06031092 Force two-norm initial, final = 1.81859 0.000857696 Force max component initial, final = 1.1923 0.000594662 Final line search alpha, max atom move = 1 0.000594662 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18684 | 0.18684 | 0.18684 | 0.0 | 55.10 Neigh | 0.11415 | 0.11415 | 0.11415 | 0.0 | 33.66 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 4.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.05 Other | | 0.02205 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76000 -2171.9621 -2171.9621 129.75616 -226.33097 273.62837 341.97108 -2171.9621 0 76100 -2171.9627 -2171.9627 -6.054931 2.9661417 -19.073906 -2.0570283 -2171.9627 0 76200 -2171.9627 -2171.9627 0.15220847 0.42014539 -0.73077047 0.7672505 -2171.9627 0 76300 -2171.9627 -2171.9627 -0.0065883693 -0.0029487636 -0.0038433423 -0.012973002 -2171.9627 0 76332 -2171.9627 -2171.9627 0.005151412 0.0022687094 0.0050297728 0.0081557536 -2171.9627 0 Loop time of 0.540365 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.96208262 -2171.9627172 -2171.9627172 Force two-norm initial, final = 1.86445 4.20979e-05 Force max component initial, final = 1.28029 3.05337e-05 Final line search alpha, max atom move = 1 3.05337e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33919 | 0.33919 | 0.33919 | 0.0 | 62.77 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 25.47 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 4.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.06 Other | | 0.03945 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76332 -2171.8587 -2171.8587 137.48027 -220.4173 270.44971 362.40839 -2171.8587 0 76400 -2171.8594 -2171.8594 0.75251418 0.52341215 -13.22722 14.961351 -2171.8594 0 76500 -2171.8594 -2171.8594 1.6505264 -0.66830745 2.1783754 3.4415114 -2171.8594 0 76581 -2171.8594 -2171.8594 -0.22969672 -0.10326946 -0.35277868 -0.23304203 -2171.8594 0 Loop time of 0.426135 on 1 procs for 249 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 = -2171.85867721 -2171.85938428 -2171.85938428 Force two-norm initial, final = 1.90402 0.00164375 Force max component initial, final = 1.35684 0.00132079 Final line search alpha, max atom move = 1 0.00132079 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25668 | 0.25668 | 0.25668 | 0.0 | 60.24 Neigh | 0.11984 | 0.11984 | 0.11984 | 0.0 | 28.12 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 4.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.06 Other | | 0.03001 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76581 -2171.7504 -2171.7504 153.36167 -192.39729 271.19223 381.29007 -2171.7504 0 76600 -2171.7511 -2171.7511 -22.791896 89.863347 -116.57149 -41.66754 -2171.7511 0 76700 -2171.7512 -2171.7512 1.183733 5.1265858 0.082900692 -1.6582876 -2171.7512 0 76800 -2171.7512 -2171.7512 -0.17310553 -0.3066188 0.016173001 -0.2288708 -2171.7512 0 76900 -2171.7512 -2171.7512 -0.0096549254 -0.012260085 -0.016110591 -0.00059409973 -2171.7512 0 77000 -2171.7512 -2171.7512 -9.9934841e-06 -1.9929134e-05 2.4866384e-06 -1.2537957e-05 -2171.7512 0 77027 -2171.7512 -2171.7512 1.2054244e-06 1.2501688e-06 2.2876508e-06 7.8453766e-08 -2171.7512 0 Loop time of 0.651098 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.75042543 -2171.75119949 -2171.75119949 Force two-norm initial, final = 1.91678 1.56721e-07 Force max component initial, final = 1.42758 3.91857e-08 Final line search alpha, max atom move = 1 3.91857e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45613 | 0.45613 | 0.45613 | 0.0 | 70.06 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 17.68 Comm | 0.026997 | 0.026997 | 0.026997 | 0.0 | 4.15 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.06 Other | | 0.05241 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 134 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77027 -2171.6381 -2171.6381 149.89843 -208.11385 262.71006 395.09908 -2171.6381 0 77100 -2171.6389 -2171.6389 -16.208231 -15.936091 -11.363561 -21.32504 -2171.6389 0 77200 -2171.639 -2171.639 1.0915857 4.6210836 -0.21574438 -1.1305821 -2171.639 0 77300 -2171.639 -2171.639 -0.0115383 -0.0056378264 -0.0084097145 -0.020567358 -2171.639 0 77400 -2171.639 -2171.639 0.00044835187 0.00026131628 0.00036354735 0.000720192 -2171.639 0 77494 -2171.639 -2171.639 1.2339627e-05 8.1300833e-06 1.1085491e-05 1.7803306e-05 -2171.639 0 Loop time of 0.710282 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.63813203 -2171.63895853 -2171.63895853 Force two-norm initial, final = 1.96353 1.23438e-07 Force max component initial, final = 1.47933 6.66585e-08 Final line search alpha, max atom move = 1 6.66585e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 67.34 Neigh | 0.14619 | 0.14619 | 0.14619 | 0.0 | 20.58 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 4.21 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.06 Other | | 0.05539 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77494 -2171.5226 -2171.5226 163.97455 -186.87621 258.72438 420.07548 -2171.5226 0 77500 -2171.5231 -2171.5231 32.037013 -282.3457 196.32993 182.12681 -2171.5231 0 77600 -2171.5234 -2171.5234 1.2380475 -4.0954742 -5.218925 13.028542 -2171.5234 0 77700 -2171.5235 -2171.5235 -1.9688377 -2.2632812 -2.7156457 -0.92758633 -2171.5235 0 77715 -2171.5235 -2171.5235 -0.31377885 -0.62384258 -0.16866652 -0.14882744 -2171.5235 0 Loop time of 0.410738 on 1 procs for 221 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 = -2171.52256043 -2171.52345042 -2171.52345042 Force two-norm initial, final = 2.00027 0.00257886 Force max component initial, final = 1.5729 0.00233603 Final line search alpha, max atom move = 1 0.00233603 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22702 | 0.22702 | 0.22702 | 0.0 | 55.27 Neigh | 0.138 | 0.138 | 0.138 | 0.0 | 33.60 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 4.56 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.05 Other | | 0.02676 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 160 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77715 -2171.4044 -2171.4044 158.05314 -196.08901 253.08711 417.1613 -2171.4044 0 77800 -2171.4053 -2171.4053 -9.2124831 -8.2616863 -9.8889471 -9.4868159 -2171.4053 0 77900 -2171.4053 -2171.4053 0.34009781 -1.9358077 -1.3584432 4.3145442 -2171.4053 0 78000 -2171.4053 -2171.4053 0.025610404 0.067310831 0.078085335 -0.068564954 -2171.4053 0 78100 -2171.4053 -2171.4053 0.0013726062 0.0011738292 0.0015982697 0.0013457198 -2171.4053 0 78120 -2171.4053 -2171.4053 0.00053988385 0.0051335972 0.0086529106 -0.012166856 -2171.4053 0 Loop time of 0.65604 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.404373 -2171.40528471 -2171.40528471 Force two-norm initial, final = 1.99493 5.92537e-05 Force max component initial, final = 1.56204 4.55577e-05 Final line search alpha, max atom move = 1 4.55577e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41409 | 0.41409 | 0.41409 | 0.0 | 63.12 Neigh | 0.16487 | 0.16487 | 0.16487 | 0.0 | 25.13 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 4.36 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.06 Other | | 0.04803 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78120 -2171.2842 -2171.2842 161.27501 -189.08631 248.00207 424.90927 -2171.2842 0 78200 -2171.2851 -2171.2851 7.3818337 28.157344 8.6776774 -14.68952 -2171.2851 0 78300 -2171.2851 -2171.2851 0.53502791 1.1439096 0.1147264 0.34644769 -2171.2851 0 78400 -2171.2851 -2171.2851 -0.04536014 -0.054843524 -0.062819772 -0.018417124 -2171.2851 0 78500 -2171.2851 -2171.2851 0.018483218 0.0066598951 0.020318363 0.028471397 -2171.2851 0 78600 -2171.2851 -2171.2851 -0.00039468505 -0.00057983947 -0.00053878186 -6.5433805e-05 -2171.2851 0 78700 -2171.2851 -2171.2851 2.4232132e-06 7.5233361e-06 6.8945574e-06 -7.1482539e-06 -2171.2851 0 78755 -2171.2851 -2171.2851 1.2096553e-07 9.3602931e-08 -8.2771572e-08 3.5206524e-07 -2171.2851 0 Loop time of 0.907037 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.28417656 -2171.28511641 -2171.28511641 Force two-norm initial, final = 2.00037 1.43786e-09 Force max component initial, final = 1.59111 1.31832e-09 Final line search alpha, max atom move = 1 1.31832e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65077 | 0.65077 | 0.65077 | 0.0 | 71.75 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 15.86 Comm | 0.037027 | 0.037027 | 0.037027 | 0.0 | 4.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.07474 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78755 -2171.1627 -2171.1627 172.69183 -173.35916 255.4745 435.96013 -2171.1627 0 78800 -2171.1636 -2171.1636 -16.810896 10.703799 -79.858831 18.722345 -2171.1636 0 78900 -2171.1636 -2171.1636 -9.5904997 -21.076619 1.6991544 -9.3940348 -2171.1636 0 79000 -2171.1636 -2171.1636 0.92149639 2.00258 -0.55093242 1.3128416 -2171.1636 0 79086 -2171.1636 -2171.1636 -0.1096632 -0.27876872 0.04742391 -0.09764479 -2171.1636 0 Loop time of 0.555565 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.16266705 -2171.16363932 -2171.16363932 Force two-norm initial, final = 2.0276 0.00113016 Force max component initial, final = 1.63254 0.00104398 Final line search alpha, max atom move = 1 0.00104398 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33896 | 0.33896 | 0.33896 | 0.0 | 61.01 Neigh | 0.15355 | 0.15355 | 0.15355 | 0.0 | 27.64 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 4.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.06 Other | | 0.03896 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48509 ave 48509 max 48509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48509 Ave neighs/atom = 418.181 Neighbor list builds = 180 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 : 79086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79086 -2171.0405 -2171.0405 164.42377 -176.65126 236.46213 433.46044 -2171.0405 0 79100 -2171.0412 -2171.0412 -12.37307 -7.6216101 -9.6327051 -19.864894 -2171.0412 0 79200 -2171.0414 -2171.0414 4.0269972 16.747296 10.87191 -15.538214 -2171.0414 0 79300 -2171.0414 -2171.0414 0.22070929 -0.033258209 0.19566033 0.49972575 -2171.0414 0 79400 -2171.0414 -2171.0414 2.5999543e-05 0.0050548654 0.0031765321 -0.008153399 -2171.0414 0 79500 -2171.0414 -2171.0414 -0.0079930889 -0.013492744 -0.002690964 -0.0077955583 -2171.0414 0 79600 -2171.0414 -2171.0414 -6.2260317e-06 -1.7359002e-05 2.8642491e-06 -4.1833423e-06 -2171.0414 0 79665 -2171.0414 -2171.0414 5.9553611e-07 3.3335499e-06 -3.1796948e-06 1.6327533e-06 -2171.0414 0 Loop time of 0.874908 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.0404605 -2171.04144158 -2171.04144158 Force two-norm initial, final = 1.99165 2.10091e-08 Force max component initial, final = 1.62324 1.24845e-08 Final line search alpha, max atom move = 1 1.24845e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 67.63 Neigh | 0.17818 | 0.17818 | 0.17818 | 0.0 | 20.37 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 4.14 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.06826 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 208 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79665 -2170.9181 -2170.9181 164.98069 -170.02644 230.19135 434.77716 -2170.9181 0 79700 -2170.919 -2170.919 -38.149321 -41.904757 -38.424876 -34.11833 -2170.919 0 79800 -2170.9191 -2170.9191 -4.2446375 -8.1282514 -19.236685 14.631023 -2170.9191 0 79900 -2170.9191 -2170.9191 0.15254831 0.10692574 0.1861031 0.16461608 -2170.9191 0 80000 -2170.9191 -2170.9191 0.12532553 0.16044706 0.080418764 0.13511076 -2170.9191 0 80100 -2170.9191 -2170.9191 -0.00040319615 -3.5003098e-05 -0.00061907638 -0.00055550898 -2170.9191 0 80200 -2170.9191 -2170.9191 1.8959148e-06 1.607123e-06 -1.5657652e-07 4.2371978e-06 -2170.9191 0 80274 -2170.9191 -2170.9191 -1.428373e-06 -8.5543291e-07 -2.5738744e-06 -8.5581164e-07 -2170.9191 0 Loop time of 0.859978 on 1 procs for 609 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 = -2170.91813763 -2170.91910978 -2170.91910978 Force two-norm initial, final = 1.9774 1.06572e-08 Force max component initial, final = 1.62824 9.63931e-09 Final line search alpha, max atom move = 1 9.63931e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62221 | 0.62221 | 0.62221 | 0.0 | 72.35 Neigh | 0.13244 | 0.13244 | 0.13244 | 0.0 | 15.40 Comm | 0.034449 | 0.034449 | 0.034449 | 0.0 | 4.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.07019 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80274 -2170.7961 -2170.7961 174.17593 -158.66904 224.35866 456.83818 -2170.7961 0 80300 -2170.797 -2170.797 -18.720156 -57.793977 -14.868959 16.502469 -2170.797 0 80400 -2170.7971 -2170.7971 -28.448496 -22.614512 -24.744856 -37.98612 -2170.7971 0 80500 -2170.7971 -2170.7971 2.0092131 -2.1707216 6.0602115 2.1381495 -2170.7971 0 80600 -2170.7971 -2170.7971 -0.20723906 1.8466713 0.29847982 -2.7668683 -2170.7971 0 80651 -2170.7971 -2170.7971 0.060113243 0.054432271 0.025334851 0.10057261 -2170.7971 0 Loop time of 0.713904 on 1 procs for 377 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 = -2170.79610643 -2170.79709911 -2170.79709911 Force two-norm initial, final = 2.02428 0.0005334 Force max component initial, final = 1.71092 0.000376654 Final line search alpha, max atom move = 1 0.000376654 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38787 | 0.38787 | 0.38787 | 0.0 | 54.33 Neigh | 0.24804 | 0.24804 | 0.24804 | 0.0 | 34.74 Comm | 0.032792 | 0.032792 | 0.032792 | 0.0 | 4.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.04 Other | | 0.04481 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48432 ave 48432 max 48432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48432 Ave neighs/atom = 417.517 Neighbor list builds = 290 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80651 -2170.675 -2170.675 163.95767 -157.42526 217.25046 432.04781 -2170.675 0 80700 -2170.6759 -2170.6759 9.6881754 3.2142634 19.223982 6.6262807 -2170.6759 0 80800 -2170.6759 -2170.6759 -0.19897416 -2.9604114 4.0274185 -1.6639296 -2170.6759 0 80900 -2170.6759 -2170.6759 0.046402024 0.11272258 0.055284143 -0.028800646 -2170.6759 0 81000 -2170.6759 -2170.6759 0.00082809541 0.0039179926 -0.0021062433 0.000672537 -2170.6759 0 81100 -2170.6759 -2170.6759 9.1228745e-05 -1.9805956e-05 -2.7549796e-06 0.00029624717 -2170.6759 0 81200 -2170.6759 -2170.6759 1.0851275e-05 -7.7799961e-05 9.2204302e-05 1.8149483e-05 -2170.6759 0 81300 -2170.6759 -2170.6759 1.1935224e-06 1.3579201e-06 1.0400464e-06 1.1826008e-06 -2170.6759 0 81400 -2170.6759 -2170.6759 2.1880409e-07 6.8546917e-08 2.1228828e-07 3.7557706e-07 -2170.6759 0 81424 -2170.6759 -2170.6759 1.9408403e-07 1.7271515e-08 1.3398791e-07 4.3099268e-07 -2170.6759 0 Loop time of 1.08108 on 1 procs for 773 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 = -2170.67495922 -2170.67591222 -2170.67591222 Force two-norm initial, final = 1.93301 1.69383e-09 Force max component initial, final = 1.61814 1.61417e-09 Final line search alpha, max atom move = 1 1.61417e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83631 | 0.83631 | 0.83631 | 0.0 | 77.36 Neigh | 0.11497 | 0.11497 | 0.11497 | 0.0 | 10.63 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 3.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.08898 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81424 -2170.555 -2170.555 162.46291 -151.31186 210.49714 428.20346 -2170.555 0 81500 -2170.5559 -2170.5559 -11.686805 -25.56597 -6.5084684 -2.9859761 -2170.5559 0 81600 -2170.5559 -2170.5559 -2.2383144 3.2209865 -1.2466959 -8.6892337 -2170.5559 0 81700 -2170.5559 -2170.5559 0.072590869 -0.077874852 0.60178036 -0.3061329 -2170.5559 0 81800 -2170.5559 -2170.5559 0.022997545 0.0061764778 0.018824728 0.043991427 -2170.5559 0 81900 -2170.5559 -2170.5559 0.0014919906 0.00060605246 0.0012328945 0.0026370247 -2170.5559 0 82000 -2170.5559 -2170.5559 0.00022961168 -0.00084044093 0.00035175455 0.0011775214 -2170.5559 0 82100 -2170.5559 -2170.5559 0.00011544097 0.00013895173 0.00017484165 3.2529543e-05 -2170.5559 0 82200 -2170.5559 -2170.5559 1.6958449e-08 -2.3572596e-07 3.7333133e-07 -8.6730024e-08 -2170.5559 0 82230 -2170.5559 -2170.5559 1.5924167e-07 2.2516839e-07 4.2079796e-08 2.1047683e-07 -2170.5559 0 Loop time of 1.13724 on 1 procs for 806 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 = -2170.55499202 -2170.55592638 -2170.55592638 Force two-norm initial, final = 1.90296 1.17376e-09 Force max component initial, final = 1.6038 8.43397e-10 Final line search alpha, max atom move = 1 8.43397e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82619 | 0.82619 | 0.82619 | 0.0 | 72.65 Neigh | 0.17199 | 0.17199 | 0.17199 | 0.0 | 15.12 Comm | 0.045292 | 0.045292 | 0.045292 | 0.0 | 3.98 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.0929 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 200 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82230 -2170.4367 -2170.4367 188.58216 -134.80431 209.90449 490.6463 -2170.4367 0 82300 -2170.4376 -2170.4376 -5.1906958 -8.5554037 1.8130653 -8.829749 -2170.4376 0 82400 -2170.4377 -2170.4377 -6.7812069 -8.7948723 -1.8637526 -9.6849958 -2170.4377 0 82500 -2170.4377 -2170.4377 0.58573854 -0.19024793 1.2617479 0.68571566 -2170.4377 0 82600 -2170.4377 -2170.4377 4.4206877e-05 0.00091730996 0.0059736216 -0.0067583109 -2170.4377 0 82650 -2170.4377 -2170.4377 0.0073593789 0.02063465 0.016763873 -0.015320387 -2170.4377 0 Loop time of 0.668881 on 1 procs for 420 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 = -2170.43668454 -2170.43767441 -2170.43767441 Force two-norm initial, final = 2.08694 0.000124095 Force max component initial, final = 1.83774 7.72928e-05 Final line search alpha, max atom move = 1 7.72928e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42738 | 0.42738 | 0.42738 | 0.0 | 63.90 Neigh | 0.16397 | 0.16397 | 0.16397 | 0.0 | 24.51 Comm | 0.028409 | 0.028409 | 0.028409 | 0.0 | 4.25 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.06 Other | | 0.04865 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 192 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82650 -2170.3206 -2170.3206 157.77665 -138.99844 196.46312 415.86525 -2170.3206 0 82700 -2170.3215 -2170.3215 -20.238618 44.844249 -42.963248 -62.596855 -2170.3215 0 82800 -2170.3215 -2170.3215 0.96255865 16.003392 -21.782766 8.6670496 -2170.3215 0 82900 -2170.3215 -2170.3215 -0.20354832 -0.28391517 -0.15402819 -0.17270158 -2170.3215 0 83000 -2170.3215 -2170.3215 -0.025366202 0.036815754 0.064064336 -0.1769787 -2170.3215 0 83100 -2170.3215 -2170.3215 0.0001374417 -0.0022407499 0.00074581182 0.0019072631 -2170.3215 0 83200 -2170.3215 -2170.3215 -2.6173394e-07 -8.632388e-07 -4.7497681e-07 5.530138e-07 -2170.3215 0 83212 -2170.3215 -2170.3215 -2.0884877e-07 -2.8103315e-07 -2.6863327e-07 -7.6879897e-08 -2170.3215 0 Loop time of 0.813026 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.32064136 -2170.3215193 -2170.3215193 Force two-norm initial, final = 1.8273 2.4904e-09 Force max component initial, final = 1.55771 1.05272e-09 Final line search alpha, max atom move = 1 1.05272e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.574 | 0.574 | 0.574 | 0.0 | 70.60 Neigh | 0.13986 | 0.13986 | 0.13986 | 0.0 | 17.20 Comm | 0.032897 | 0.032897 | 0.032897 | 0.0 | 4.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.06567 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83212 -2170.2068 -2170.2068 154.78369 -133.04577 189.33325 408.06358 -2170.2068 0 83300 -2170.2077 -2170.2077 -14.316203 -23.532621 -10.382812 -9.0331774 -2170.2077 0 83400 -2170.2077 -2170.2077 0.54859036 0.60856484 -0.85071452 1.8879208 -2170.2077 0 83500 -2170.2077 -2170.2077 0.25467085 0.13198673 0.56662083 0.065404993 -2170.2077 0 83600 -2170.2077 -2170.2077 0.010462287 0.015518231 0.011920307 0.0039483235 -2170.2077 0 83645 -2170.2077 -2170.2077 -0.00015944419 0.0004184187 0.00073589316 -0.0016326444 -2170.2077 0 Loop time of 0.643848 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.20683578 -2170.20767908 -2170.20767908 Force two-norm initial, final = 1.78432 6.90302e-06 Force max component initial, final = 1.52854 6.11556e-06 Final line search alpha, max atom move = 1 6.11556e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44081 | 0.44081 | 0.44081 | 0.0 | 68.47 Neigh | 0.12582 | 0.12582 | 0.12582 | 0.0 | 19.54 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 4.14 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.05015 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83645 -2170.0957 -2170.0957 160.71124 -123.59216 200.93796 404.78792 -2170.0957 0 83700 -2170.0965 -2170.0965 -81.450654 -84.52687 -73.17338 -86.651711 -2170.0965 0 83800 -2170.0965 -2170.0965 1.0874976 0.59173893 1.247541 1.4232129 -2170.0965 0 83900 -2170.0965 -2170.0965 -0.00011187389 0.00083939278 0.00059796862 -0.0017729831 -2170.0965 0 84000 -2170.0965 -2170.0965 0.0017844329 0.0017598334 0.0016599978 0.0019334673 -2170.0965 0 84100 -2170.0965 -2170.0965 5.476225e-07 4.3681224e-07 4.2726317e-07 7.7879209e-07 -2170.0965 0 84160 -2170.0965 -2170.0965 -6.4321759e-07 -1.069918e-06 -6.2856728e-07 -2.3116753e-07 -2170.0965 0 Loop time of 0.747255 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.09571152 -2170.09652882 -2170.09652882 Force two-norm initial, final = 1.78113 4.74412e-09 Force max component initial, final = 1.51632 4.00809e-09 Final line search alpha, max atom move = 1 4.00809e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52869 | 0.52869 | 0.52869 | 0.0 | 70.75 Neigh | 0.12793 | 0.12793 | 0.12793 | 0.0 | 17.12 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 4.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.07 Other | | 0.05953 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84160 -2169.9875 -2169.9875 147.48811 -121.27453 174.74256 388.99631 -2169.9875 0 84200 -2169.9882 -2169.9882 -55.941737 -35.020313 -34.025064 -98.779833 -2169.9882 0 84300 -2169.9883 -2169.9883 3.6417769 8.5034743 -0.49256077 2.9144172 -2169.9883 0 84400 -2169.9883 -2169.9883 -0.075858242 -0.12028304 0.030286303 -0.13757798 -2169.9883 0 84500 -2169.9883 -2169.9883 -0.020577483 -0.017594909 -0.066383364 0.022245824 -2169.9883 0 84600 -2169.9883 -2169.9883 8.2475162e-05 0.00033330885 -0.00021550521 0.00012962185 -2169.9883 0 84700 -2169.9883 -2169.9883 -2.8219114e-07 -2.9366676e-07 -5.6612203e-08 -4.9629447e-07 -2169.9883 0 84800 -2169.9883 -2169.9883 -1.0674949e-08 -3.4849822e-08 1.4708046e-08 -1.1883069e-08 -2169.9883 0 84826 -2169.9883 -2169.9883 -8.3404964e-08 -1.2009755e-07 3.2968353e-08 -1.630857e-07 -2169.9883 0 Loop time of 0.924833 on 1 procs for 666 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 = -2169.98753091 -2169.98829411 -2169.98829411 Force two-norm initial, final = 1.68679 7.73605e-10 Force max component initial, final = 1.45722 6.1093e-10 Final line search alpha, max atom move = 1 6.1093e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68828 | 0.68828 | 0.68828 | 0.0 | 74.42 Neigh | 0.12246 | 0.12246 | 0.12246 | 0.0 | 13.24 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.92 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.07711 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84826 -2169.8825 -2169.8825 143.2956 -115.50609 167.39918 377.99369 -2169.8825 0 84900 -2169.8832 -2169.8832 0.53840756 -25.571914 -20.837913 48.02505 -2169.8832 0 85000 -2169.8832 -2169.8832 -0.38528706 -0.30442233 -0.81915638 -0.032282482 -2169.8832 0 85100 -2169.8832 -2169.8832 0.077211379 -0.082190793 0.70399145 -0.39016652 -2169.8832 0 85200 -2169.8832 -2169.8832 9.2075203e-05 0.00028347999 8.1377238e-05 -8.8631621e-05 -2169.8832 0 85253 -2169.8832 -2169.8832 -6.1119954e-06 -0.0001354453 0.00013068594 -1.3576624e-05 -2169.8832 0 Loop time of 0.680176 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.88250673 -2169.88322599 -2169.88322599 Force two-norm initial, final = 1.63327 7.80724e-07 Force max component initial, final = 1.41605 5.07432e-07 Final line search alpha, max atom move = 1 5.07432e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43824 | 0.43824 | 0.43824 | 0.0 | 64.43 Neigh | 0.16279 | 0.16279 | 0.16279 | 0.0 | 23.93 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 4.26 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.05 Other | | 0.04974 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 192 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85253 -2169.7809 -2169.7809 148.13487 -107.57456 173.10035 378.87883 -2169.7809 0 85300 -2169.7816 -2169.7816 0.86537471 2.6035572 7.700128 -7.7075612 -2169.7816 0 85400 -2169.7816 -2169.7816 1.7899724 -1.4541157 4.466765 2.3572678 -2169.7816 0 85500 -2169.7816 -2169.7816 -0.57005707 -1.0242038 0.088136161 -0.77410357 -2169.7816 0 85600 -2169.7816 -2169.7816 -0.038373991 -0.058399803 0.004930113 -0.061652282 -2169.7816 0 85700 -2169.7816 -2169.7816 -0.0020897506 0.0066875017 -0.020158465 0.007201712 -2169.7816 0 85800 -2169.7816 -2169.7816 -0.00010027903 -3.5590367e-05 -0.00032560422 6.0357497e-05 -2169.7816 0 85818 -2169.7816 -2169.7816 7.9025167e-05 -0.00038052936 0.00029297028 0.00032463458 -2169.7816 0 Loop time of 0.808626 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.78090375 -2169.78159413 -2169.78159413 Force two-norm initial, final = 1.63561 2.18113e-06 Force max component initial, final = 1.41941 1.42566e-06 Final line search alpha, max atom move = 1 1.42566e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57776 | 0.57776 | 0.57776 | 0.0 | 71.45 Neigh | 0.13239 | 0.13239 | 0.13239 | 0.0 | 16.37 Comm | 0.032725 | 0.032725 | 0.032725 | 0.0 | 4.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.06512 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85818 -2169.683 -2169.683 133.88645 -104.13689 152.50105 353.29519 -2169.683 0 85900 -2169.6836 -2169.6836 -4.9414968 -1.1222425 -7.4956496 -6.2065982 -2169.6836 0 86000 -2169.6836 -2169.6836 2.676108 12.532301 2.5126595 -7.016637 -2169.6836 0 86100 -2169.6836 -2169.6836 -0.25208732 -0.25489237 -0.33333748 -0.16803212 -2169.6836 0 86161 -2169.6836 -2169.6836 -0.10825785 -0.060256569 -0.1544642 -0.11005278 -2169.6836 0 Loop time of 0.563859 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.68297597 -2169.68360236 -2169.68360236 Force two-norm initial, final = 1.51717 0.000836059 Force max component initial, final = 1.32361 0.000578708 Final line search alpha, max atom move = 1 0.000578708 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36298 | 0.36298 | 0.36298 | 0.0 | 64.37 Neigh | 0.13624 | 0.13624 | 0.13624 | 0.0 | 24.16 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 4.24 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.05 Other | | 0.0404 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86161 -2169.5888 -2169.5888 128.66234 -98.625768 144.88214 339.73066 -2169.5888 0 86200 -2169.5894 -2169.5894 -7.291177 -17.179926 -38.754075 34.060471 -2169.5894 0 86300 -2169.5894 -2169.5894 -3.5196153 4.8096218 -10.091068 -5.2774 -2169.5894 0 86400 -2169.5894 -2169.5894 -0.0048147203 0.0095034981 -0.042603222 0.018655563 -2169.5894 0 86500 -2169.5894 -2169.5894 -0.01642207 0.0074521988 -0.021632048 -0.035086361 -2169.5894 0 86600 -2169.5894 -2169.5894 2.6343689e-05 4.8858211e-05 7.9719815e-05 -4.9546958e-05 -2169.5894 0 86700 -2169.5894 -2169.5894 3.065439e-07 1.560869e-07 4.8056081e-07 2.8298397e-07 -2169.5894 0 86800 -2169.5894 -2169.5894 -3.9407863e-08 -7.4702815e-08 -1.1226196e-08 -3.2294578e-08 -2169.5894 0 86861 -2169.5894 -2169.5894 -3.2768319e-09 3.2259167e-09 -1.2806366e-08 -2.5004623e-10 -2169.5894 0 Loop time of 0.945589 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 = -2169.588838 -2169.58941488 -2169.58941488 Force two-norm initial, final = 1.45498 9.30354e-11 Force max component initial, final = 1.27283 4.79812e-11 Final line search alpha, max atom move = 1 4.79812e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71342 | 0.71342 | 0.71342 | 0.0 | 75.45 Neigh | 0.11261 | 0.11261 | 0.11261 | 0.0 | 11.91 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 3.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.08158 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86861 -2169.4988 -2169.4988 113.97994 -108.42692 137.55708 312.80964 -2169.4988 0 86900 -2169.4992 -2169.4992 -1.3051285 46.195976 -55.25802 5.1466577 -2169.4992 0 87000 -2169.4993 -2169.4993 0.26293398 2.581376 1.9697189 -3.7622929 -2169.4993 0 87100 -2169.4993 -2169.4993 0.29544075 0.3107304 0.46444416 0.11114768 -2169.4993 0 87200 -2169.4993 -2169.4993 -0.016560359 0.04984016 -0.038561319 -0.060959917 -2169.4993 0 87300 -2169.4993 -2169.4993 0.029832382 0.042861048 -0.017907468 0.064543566 -2169.4993 0 87400 -2169.4993 -2169.4993 0.016363463 0.00046344894 0.033290473 0.015336466 -2169.4993 0 87500 -2169.4993 -2169.4993 0.0026466658 0.0019316679 0.0041240852 0.0018842443 -2169.4993 0 87585 -2169.4993 -2169.4993 0.00020149131 -0.0021903921 -0.0034256841 0.0062205501 -2169.4993 0 Loop time of 0.991106 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.49876602 -2169.49928314 -2169.49928314 Force two-norm initial, final = 1.36534 2.78817e-05 Force max component initial, final = 1.172 2.33063e-05 Final line search alpha, max atom move = 1 2.33063e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7374 | 0.7374 | 0.7374 | 0.0 | 74.40 Neigh | 0.12928 | 0.12928 | 0.12928 | 0.0 | 13.04 Comm | 0.039481 | 0.039481 | 0.039481 | 0.0 | 3.98 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.08417 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87585 -2169.4128 -2169.4128 117.76083 -87.710867 130.07966 310.91369 -2169.4128 0 87600 -2169.4132 -2169.4132 0.30741032 -3.2453701 -7.3599479 11.527549 -2169.4132 0 87700 -2169.4133 -2169.4133 0.7430909 2.0080595 -0.61133307 0.83254625 -2169.4133 0 87799 -2169.4133 -2169.4133 -0.035567972 0.15842627 -0.29503674 0.029906556 -2169.4133 0 Loop time of 0.387116 on 1 procs for 214 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 = -2169.41283299 -2169.4133162 -2169.4133162 Force two-norm initial, final = 1.32571 0.00139912 Force max component initial, final = 1.16493 0.00110546 Final line search alpha, max atom move = 1 0.00110546 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2179 | 0.2179 | 0.2179 | 0.0 | 56.29 Neigh | 0.12612 | 0.12612 | 0.12612 | 0.0 | 32.58 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 4.56 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.05 Other | | 0.02524 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87799 -2169.3312 -2169.3312 107.21073 -93.401852 122.28666 292.74738 -2169.3312 0 87800 -2169.3313 -2169.3313 -70.604676 -110.29838 -49.551463 -51.964185 -2169.3313 0 87900 -2169.3317 -2169.3317 -1.477056 -2.555517 -0.99731086 -0.87834002 -2169.3317 0 88000 -2169.3317 -2169.3317 0.090991947 -0.19503549 0.26406715 0.20394419 -2169.3317 0 88100 -2169.3317 -2169.3317 -7.313093e-06 -0.0018687696 -0.0013208646 0.0031676949 -2169.3317 0 88200 -2169.3317 -2169.3317 -9.2325929e-05 -0.00023468187 -0.00025689022 0.00021459431 -2169.3317 0 88300 -2169.3317 -2169.3317 -1.5562831e-08 -9.3797638e-08 -1.4436363e-08 6.1545509e-08 -2169.3317 0 88363 -2169.3317 -2169.3317 1.1479695e-08 -1.0141613e-08 2.5094751e-08 1.9485948e-08 -2169.3317 0 Loop time of 0.790256 on 1 procs for 564 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 = -2169.33123079 -2169.33166629 -2169.33166629 Force two-norm initial, final = 1.25896 1.58649e-10 Force max component initial, final = 1.09689 9.4029e-11 Final line search alpha, max atom move = 1 9.4029e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57736 | 0.57736 | 0.57736 | 0.0 | 73.06 Neigh | 0.1149 | 0.1149 | 0.1149 | 0.0 | 14.54 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 3.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.0659 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48424 ave 48424 max 48424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48424 Ave neighs/atom = 417.448 Neighbor list builds = 134 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88363 -2169.2541 -2169.2541 124.66974 -50.714562 119.26695 305.45683 -2169.2541 0 88400 -2169.2545 -2169.2545 -14.93495 -12.07764 -2.5163511 -30.210858 -2169.2545 0 88500 -2169.2545 -2169.2545 -2.0846736 -2.5527185 -0.62059295 -3.0807093 -2169.2545 0 88600 -2169.2545 -2169.2545 -0.47634525 -0.3768998 -0.63272442 -0.41941152 -2169.2545 0 88700 -2169.2545 -2169.2545 -0.012801862 0.020631516 -0.033194621 -0.02584248 -2169.2545 0 88800 -2169.2545 -2169.2545 -0.0037367521 0.0038043285 -0.0029245068 -0.012090078 -2169.2545 0 88900 -2169.2545 -2169.2545 -0.0048460787 -0.01042901 -0.0088176263 0.0047084006 -2169.2545 0 89000 -2169.2545 -2169.2545 0.013155789 0.012154204 0.017330012 0.0099831508 -2169.2545 0 89100 -2169.2545 -2169.2545 5.2751287e-05 -0.00013749192 -0.00030952804 0.00060527382 -2169.2545 0 89200 -2169.2545 -2169.2545 6.8879362e-05 3.2797e-05 0.00011970458 5.4136503e-05 -2169.2545 0 89246 -2169.2545 -2169.2545 4.2897788e-06 1.4598476e-05 9.1843177e-06 -1.0913457e-05 -2169.2545 0 Loop time of 1.1823 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.25407454 -2169.25449054 -2169.25449054 Force two-norm initial, final = 1.26128 1.63087e-07 Force max component initial, final = 1.14454 5.47021e-08 Final line search alpha, max atom move = 1 5.47021e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89869 | 0.89869 | 0.89869 | 0.0 | 76.01 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 11.35 Comm | 0.046284 | 0.046284 | 0.046284 | 0.0 | 3.91 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1022 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48408 ave 48408 max 48408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48408 Ave neighs/atom = 417.31 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89246 -2169.1817 -2169.1817 99.615931 -71.878771 107.49191 263.23466 -2169.1817 0 89300 -2169.182 -2169.182 1.7903711 2.9022714 8.5348112 -6.0659695 -2169.182 0 89400 -2169.182 -2169.182 -0.29752136 -1.2133769 0.51585605 -0.19504329 -2169.182 0 89500 -2169.182 -2169.182 -0.37377691 -0.50758912 -0.91740307 0.30366148 -2169.182 0 89600 -2169.182 -2169.182 -0.580272 -0.94784176 -0.29251597 -0.50045828 -2169.182 0 89611 -2169.182 -2169.182 0.060535695 0.076824913 0.041825989 0.062956181 -2169.182 0 Loop time of 0.633205 on 1 procs for 365 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 = -2169.18168724 -2169.18203308 -2169.18203308 Force two-norm initial, final = 1.11665 0.000605559 Force max component initial, final = 0.986363 0.000287879 Final line search alpha, max atom move = 1 0.000287879 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37154 | 0.37154 | 0.37154 | 0.0 | 58.68 Neigh | 0.18963 | 0.18963 | 0.18963 | 0.0 | 29.95 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 4.52 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.05 Other | | 0.04301 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 222 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89611 -2169.1139 -2169.1139 93.36752 -66.574065 100.03411 246.64252 -2169.1139 0 89700 -2169.1142 -2169.1142 -6.3084217 -11.68623 -0.094479374 -7.1445554 -2169.1142 0 89800 -2169.1142 -2169.1142 -0.29738359 -1.5876915 -0.53743921 1.2329799 -2169.1142 0 89900 -2169.1142 -2169.1142 -0.61837301 -1.2740976 -0.96277137 0.38174989 -2169.1142 0 90000 -2169.1142 -2169.1142 0.00055059923 0.00016332366 0.00059998562 0.00088848841 -2169.1142 0 90100 -2169.1142 -2169.1142 4.8640736e-08 -1.305942e-06 3.1973518e-06 -1.7454876e-06 -2169.1142 0 90200 -2169.1142 -2169.1142 6.3225677e-09 2.7199753e-07 -8.3391313e-08 -1.6963851e-07 -2169.1142 0 90241 -2169.1142 -2169.1142 -1.3321953e-07 -2.5593994e-07 -1.1820977e-07 -2.5508877e-08 -2169.1142 0 Loop time of 0.891953 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.1138824 -2169.11418649 -2169.11418649 Force two-norm initial, final = 1.04463 1.07015e-09 Force max component initial, final = 0.924212 9.59079e-10 Final line search alpha, max atom move = 1 9.59079e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64128 | 0.64128 | 0.64128 | 0.0 | 71.90 Neigh | 0.14026 | 0.14026 | 0.14026 | 0.0 | 15.73 Comm | 0.036047 | 0.036047 | 0.036047 | 0.0 | 4.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.07372 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90241 -2169.0508 -2169.0508 77.469845 -87.620042 91.971571 228.05801 -2169.0508 0 90300 -2169.0511 -2169.0511 0.18029002 -1.5350588 -0.26197936 2.3379082 -2169.0511 0 90400 -2169.0511 -2169.0511 -0.787351 0.42456996 0.93542989 -3.7220529 -2169.0511 0 90500 -2169.0511 -2169.0511 -0.00092128829 0.0055464813 -0.0031706286 -0.0051397176 -2169.0511 0 90570 -2169.0511 -2169.0511 -2.0553774e-05 4.4481026e-05 -0.00020183929 9.5696941e-05 -2169.0511 0 Loop time of 0.4851 on 1 procs for 329 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.0508062 -2169.05106624 -2169.05106624 Force two-norm initial, final = 0.993112 1.0397e-06 Force max component initial, final = 0.854591 7.56354e-07 Final line search alpha, max atom move = 1 7.56354e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33445 | 0.33445 | 0.33445 | 0.0 | 68.94 Neigh | 0.091832 | 0.091832 | 0.091832 | 0.0 | 18.93 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 4.15 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.06 Other | | 0.03833 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90570 -2168.9926 -2168.9926 80.212976 -56.566415 85.011264 212.19408 -2168.9926 0 90600 -2168.9928 -2168.9928 -2.9078051 -2.0543775 -2.685049 -3.9839888 -2168.9928 0 90700 -2168.9929 -2168.9929 2.2489044 -1.9737642 2.1724756 6.5480016 -2168.9929 0 90800 -2168.9929 -2168.9929 0.25008061 0.57003734 1.1467015 -0.966497 -2168.9929 0 90900 -2168.9929 -2168.9929 0.020998451 0.081170268 0.037887518 -0.056062434 -2168.9929 0 91000 -2168.9929 -2168.9929 0.0040359943 0.0028599982 0.007401356 0.0018466288 -2168.9929 0 91100 -2168.9929 -2168.9929 0.00030624309 0.00048873977 0.00091655588 -0.00048656639 -2168.9929 0 91200 -2168.9929 -2168.9929 9.2149624e-05 -4.6042907e-05 0.00052457591 -0.00020208413 -2168.9929 0 91246 -2168.9929 -2168.9929 0.00073153513 0.00088014798 0.00044395474 0.00087050268 -2168.9929 0 Loop time of 0.945091 on 1 procs for 676 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 = -2168.99263277 -2168.99286083 -2168.99286083 Force two-norm initial, final = 0.896707 4.97893e-06 Force max component initial, final = 0.79516 3.29828e-06 Final line search alpha, max atom move = 1 3.29828e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6881 | 0.6881 | 0.6881 | 0.0 | 72.81 Neigh | 0.13959 | 0.13959 | 0.13959 | 0.0 | 14.77 Comm | 0.038055 | 0.038055 | 0.038055 | 0.0 | 4.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.07861 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91246 -2168.9395 -2168.9395 73.459571 -51.603182 77.506411 194.47549 -2168.9395 0 91300 -2168.9396 -2168.9396 -5.0734474 2.3978623 -14.815929 -2.802275 -2168.9396 0 91400 -2168.9396 -2168.9396 0.71588305 -1.2684813 2.1221122 1.2940182 -2168.9396 0 91500 -2168.9396 -2168.9396 0.015759759 0.0044198861 0.035148317 0.0077110724 -2168.9396 0 91600 -2168.9396 -2168.9396 -0.054404343 -0.056095249 -0.047887873 -0.059229908 -2168.9396 0 91700 -2168.9396 -2168.9396 -0.00027394631 0.00035963799 0.00019467101 -0.0013761479 -2168.9396 0 91800 -2168.9396 -2168.9396 -8.5886457e-06 2.9166975e-06 -2.0600479e-05 -8.0821553e-06 -2168.9396 0 91900 -2168.9396 -2168.9396 -3.4141251e-08 -8.2860175e-08 2.9004383e-08 -4.8567962e-08 -2168.9396 0 91921 -2168.9396 -2168.9396 2.6786538e-08 3.4126066e-08 2.7734287e-08 1.849926e-08 -2168.9396 0 Loop time of 0.901453 on 1 procs for 675 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 = -2168.93945951 -2168.93964786 -2168.93964786 Force two-norm initial, final = 0.821086 1.93497e-10 Force max component initial, final = 0.728777 1.27887e-10 Final line search alpha, max atom move = 1 1.27887e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68886 | 0.68886 | 0.68886 | 0.0 | 76.42 Neigh | 0.098401 | 0.098401 | 0.098401 | 0.0 | 10.92 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 3.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.07836 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48400 ave 48400 max 48400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48400 Ave neighs/atom = 417.241 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91921 -2168.8912 -2168.8912 66.694266 -46.544501 70.045048 176.58225 -2168.8912 0 92000 -2168.8913 -2168.8913 -0.047789251 -4.339507 2.6102885 1.5858508 -2168.8913 0 92100 -2168.8913 -2168.8913 -0.14958142 0.065773475 -0.10726438 -0.40725335 -2168.8913 0 92200 -2168.8913 -2168.8913 -0.0055726892 -0.015731889 -0.008960215 0.0079740367 -2168.8913 0 92216 -2168.8913 -2168.8913 -0.010040793 -0.0045416005 0.0085027376 -0.034083517 -2168.8913 0 Loop time of 0.46641 on 1 procs for 295 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 = -2168.89118953 -2168.89134475 -2168.89134475 Force two-norm initial, final = 0.74483 0.000158468 Force max component initial, final = 0.661736 0.000127726 Final line search alpha, max atom move = 1 0.000127726 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30084 | 0.30084 | 0.30084 | 0.0 | 64.50 Neigh | 0.11063 | 0.11063 | 0.11063 | 0.0 | 23.72 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 4.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.06 Other | | 0.03462 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48416 ave 48416 max 48416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48416 Ave neighs/atom = 417.379 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92216 -2168.8479 -2168.8479 59.838175 -41.523529 62.605153 158.4329 -2168.8479 0 92300 -2168.848 -2168.848 -1.3008585 -2.1337822 -1.5902644 -0.17852883 -2168.848 0 92400 -2168.848 -2168.848 -0.4615185 -0.26506962 -0.97682194 -0.14266393 -2168.848 0 92500 -2168.848 -2168.848 -0.0013883656 -0.0037611036 0.0017823163 -0.0021863095 -2168.848 0 92600 -2168.848 -2168.848 -2.1838974e-06 -1.3779196e-06 7.9700425e-07 -5.9707769e-06 -2168.848 0 92700 -2168.848 -2168.848 -9.872008e-08 -1.5281997e-07 -1.1603568e-07 -2.7304582e-08 -2168.848 0 92769 -2168.848 -2168.848 5.4254641e-08 7.367128e-08 5.386001e-08 3.5232632e-08 -2168.848 0 Loop time of 0.763877 on 1 procs for 553 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 = -2168.84787986 -2168.84800484 -2168.84800484 Force two-norm initial, final = 0.667752 4.43873e-10 Force max component initial, final = 0.593731 2.7609e-10 Final line search alpha, max atom move = 1 2.7609e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5645 | 0.5645 | 0.5645 | 0.0 | 73.90 Neigh | 0.10403 | 0.10403 | 0.10403 | 0.0 | 13.62 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 4.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.06421 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92769 -2168.8096 -2168.8096 52.931789 -36.524266 55.160924 140.15871 -2168.8096 0 92800 -2168.8097 -2168.8097 6.0128604 7.0943535 24.244256 -13.300029 -2168.8097 0 92900 -2168.8097 -2168.8097 -1.6485091 -1.044874 -0.77146905 -3.1291843 -2168.8097 0 93000 -2168.8097 -2168.8097 -0.016912852 -0.020805917 -0.0072612853 -0.022671354 -2168.8097 0 93100 -2168.8097 -2168.8097 -1.4922657e-05 -9.3546575e-05 -0.00021498755 0.00026376615 -2168.8097 0 93200 -2168.8097 -2168.8097 5.5781749e-07 2.4968478e-06 7.7036381e-07 -1.5937591e-06 -2168.8097 0 93269 -2168.8097 -2168.8097 -5.6693432e-08 -8.5411261e-08 -1.5036413e-07 6.56951e-08 -2168.8097 0 Loop time of 0.690055 on 1 procs for 500 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 = -2168.80957651 -2168.80967424 -2168.80967424 Force two-norm initial, final = 0.590254 8.35872e-10 Force max component initial, final = 0.525255 5.63507e-10 Final line search alpha, max atom move = 1 5.63507e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51214 | 0.51214 | 0.51214 | 0.0 | 74.22 Neigh | 0.091917 | 0.091917 | 0.091917 | 0.0 | 13.32 Comm | 0.027298 | 0.027298 | 0.027298 | 0.0 | 3.96 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.06 Other | | 0.0582 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93269 -2168.7763 -2168.7763 45.955514 -31.557168 47.737831 121.68588 -2168.7763 0 93300 -2168.7764 -2168.7764 -16.544224 -18.00942 -23.168776 -8.4544748 -2168.7764 0 93400 -2168.7764 -2168.7764 -0.18165806 -1.1146482 0.34191955 0.22775447 -2168.7764 0 93500 -2168.7764 -2168.7764 -0.134832 -0.12855476 -0.32753708 0.05159585 -2168.7764 0 93600 -2168.7764 -2168.7764 -0.042875539 -0.13937599 0.0006894914 0.010059881 -2168.7764 0 93700 -2168.7764 -2168.7764 0.004151117 0.0050051506 0.0046129675 0.0028352327 -2168.7764 0 93703 -2168.7764 -2168.7764 0.0062431026 0.0098546243 0.0099436835 -0.0010689999 -2168.7764 0 Loop time of 0.60117 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.77631871 -2168.77639237 -2168.77639237 Force two-norm initial, final = 0.512126 5.3075e-05 Force max component initial, final = 0.456032 3.72655e-05 Final line search alpha, max atom move = 1 3.72655e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44716 | 0.44716 | 0.44716 | 0.0 | 74.38 Neigh | 0.078602 | 0.078602 | 0.078602 | 0.0 | 13.07 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 3.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Other | | 0.05104 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48456 ave 48456 max 48456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48456 Ave neighs/atom = 417.724 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93703 -2168.7482 -2168.7482 57.674595 -25.34527 49.769603 148.59945 -2168.7482 0 93800 -2168.7482 -2168.7482 1.1375938 1.2243381 2.2339949 -0.045551545 -2168.7482 0 93900 -2168.7482 -2168.7482 0.2546401 -0.064027364 0.87817332 -0.050225672 -2168.7482 0 94000 -2168.7482 -2168.7482 0.14695395 0.39780627 0.22044065 -0.17738507 -2168.7482 0 94100 -2168.7482 -2168.7482 -0.071907563 0.011549442 -0.087390269 -0.13988186 -2168.7482 0 94200 -2168.7482 -2168.7482 0.0026646672 0.0031176133 0.002717286 0.0021591023 -2168.7482 0 94300 -2168.7482 -2168.7482 -4.5018658e-07 9.9135138e-07 -2.6405728e-06 2.9866174e-07 -2168.7482 0 94360 -2168.7482 -2168.7482 -2.0130308e-08 -2.7098055e-08 -3.5173226e-08 1.8803548e-09 -2168.7482 0 Loop time of 0.862986 on 1 procs for 657 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 = -2168.74815843 -2168.74822628 -2168.74822628 Force two-norm initial, final = 0.599958 2.3881e-10 Force max component initial, final = 0.5569 1.31819e-10 Final line search alpha, max atom move = 1 1.31819e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66953 | 0.66953 | 0.66953 | 0.0 | 77.58 Neigh | 0.083455 | 0.083455 | 0.083455 | 0.0 | 9.67 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 3.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.07604 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94360 -2168.7252 -2168.7252 41.184606 -21.016275 37.60556 106.96453 -2168.7252 0 94400 -2168.7252 -2168.7252 -29.71147 -20.761094 -45.071989 -23.301326 -2168.7252 0 94500 -2168.7252 -2168.7252 -0.53957991 -0.85527586 0.76837718 -1.5318411 -2168.7252 0 94600 -2168.7252 -2168.7252 0.0051279932 0.0033422377 0.065833512 -0.05379177 -2168.7252 0 94700 -2168.7252 -2168.7252 0.025005362 0.036565493 -0.016891957 0.055342551 -2168.7252 0 94800 -2168.7252 -2168.7252 -5.4479877e-06 -0.00010056181 8.5710344e-05 -1.4924976e-06 -2168.7252 0 94833 -2168.7252 -2168.7252 -8.3665533e-07 0.00010037225 -1.9377778e-05 -8.3504441e-05 -2168.7252 0 Loop time of 0.621916 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.72518377 -2168.72522486 -2168.72522486 Force two-norm initial, final = 0.437089 6.41769e-07 Force max component initial, final = 0.400872 3.76171e-07 Final line search alpha, max atom move = 1 3.76171e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 77.41 Neigh | 0.061221 | 0.061221 | 0.061221 | 0.0 | 9.84 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 3.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.05462 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94833 -2168.7073 -2168.7073 24.708127 -16.740934 25.494076 65.371239 -2168.7073 0 94900 -2168.7074 -2168.7074 -0.6030818 -1.6991093 -0.60598195 0.49584585 -2168.7074 0 95000 -2168.7074 -2168.7074 -0.0017649413 -0.00070002225 -0.0010898978 -0.0035049038 -2168.7074 0 95100 -2168.7074 -2168.7074 -0.0013706563 -0.0017477387 0.00060411582 -0.0029683459 -2168.7074 0 95184 -2168.7074 -2168.7074 -1.9835913e-05 8.8359415e-07 -1.5256911e-05 -4.5134423e-05 -2168.7074 0 Loop time of 0.510581 on 1 procs for 351 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 = -2168.70733144 -2168.70735277 -2168.70735277 Force two-norm initial, final = 0.274758 2.61455e-07 Force max component initial, final = 0.244995 1.69152e-07 Final line search alpha, max atom move = 1 1.69152e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36008 | 0.36008 | 0.36008 | 0.0 | 70.52 Neigh | 0.087918 | 0.087918 | 0.087918 | 0.0 | 17.22 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 4.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.04132 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95184 -2168.6947 -2168.6947 8.1682527 -29.526418 13.368602 40.662574 -2168.6947 0 95200 -2168.6947 -2168.6947 -1.7549177 -6.0187506 6.9253275 -6.1713299 -2168.6947 0 95300 -2168.6947 -2168.6947 -0.34458588 0.07512126 -0.21367192 -0.89520697 -2168.6947 0 95400 -2168.6947 -2168.6947 0.0015688805 0.00059197578 0.0033107166 0.00080394895 -2168.6947 0 95500 -2168.6947 -2168.6947 0.00033085448 0.00011025337 4.0897647e-05 0.00084141242 -2168.6947 0 95502 -2168.6947 -2168.6947 0.0029426434 0.0018598201 0.0070919308 -0.00012382064 -2168.6947 0 Loop time of 0.408254 on 1 procs for 318 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 = -2168.69470406 -2168.6947137 -2168.6947137 Force two-norm initial, final = 0.197801 2.76992e-05 Force max component initial, final = 0.152394 2.65789e-05 Final line search alpha, max atom move = 1 2.65789e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32436 | 0.32436 | 0.32436 | 0.0 | 79.45 Neigh | 0.030799 | 0.030799 | 0.030799 | 0.0 | 7.54 Comm | 0.015519 | 0.015519 | 0.015519 | 0.0 | 3.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.07 Other | | 0.03722 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48440 ave 48440 max 48440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48440 Ave neighs/atom = 417.586 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 : 95502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95502 -2168.6873 -2168.6873 10.390127 -7.0859574 10.715411 27.540928 -2168.6873 0 95600 -2168.6873 -2168.6873 0.22317009 0.22819165 -0.088345726 0.52966435 -2168.6873 0 95700 -2168.6873 -2168.6873 0.035750238 -0.080928319 -0.14795473 0.33613376 -2168.6873 0 95800 -2168.6873 -2168.6873 -0.029788812 -0.014594612 -0.01538995 -0.059381875 -2168.6873 0 95900 -2168.6873 -2168.6873 0.0044389779 -8.4945627e-05 0.0048919115 0.0085099678 -2168.6873 0 95902 -2168.6873 -2168.6873 0.0011997265 -0.0076076043 0.02762364 -0.016416857 -2168.6873 0 Loop time of 0.507486 on 1 procs for 400 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 = -2168.68727177 -2168.68727558 -2168.68727558 Force two-norm initial, final = 0.115765 0.000124129 Force max component initial, final = 0.103217 0.000103527 Final line search alpha, max atom move = 1 0.000103527 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4093 | 0.4093 | 0.4093 | 0.0 | 80.65 Neigh | 0.0323 | 0.0323 | 0.0323 | 0.0 | 6.36 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 3.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.07 Other | | 0.04645 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95902 -2168.685 -2168.685 3.2469287 -2.2292547 3.376346 8.5936948 -2168.685 0 96000 -2168.685 -2168.685 -0.0081863035 -0.026254925 -0.0017916591 0.003487674 -2168.685 0 96100 -2168.685 -2168.685 -1.3159396e-05 -1.1345597e-05 -5.6960564e-05 2.8827973e-05 -2168.685 0 96200 -2168.685 -2168.685 -1.9023823e-05 1.9449215e-06 -4.4252665e-05 -1.4763724e-05 -2168.685 0 96300 -2168.685 -2168.685 2.5406334e-08 -4.3811731e-07 5.5361301e-07 -3.9276697e-08 -2168.685 0 96393 -2168.685 -2168.685 3.748413e-09 3.3832883e-09 2.5727786e-10 7.6046728e-09 -2168.685 0 Loop time of 0.583593 on 1 procs for 491 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 = -2168.6850026 -2168.68500298 -2168.68500298 Force two-norm initial, final = 0.0361982 6.1674e-11 Force max component initial, final = 0.0322073 2.85007e-11 Final line search alpha, max atom move = 1 2.85007e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50066 | 0.50066 | 0.50066 | 0.0 | 85.79 Neigh | 0.0051048 | 0.0051048 | 0.0051048 | 0.0 | 0.87 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 3.57 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.07 Other | | 0.05652 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96393 -2168.6879 -2168.6879 -3.894896 2.6395458 -4.0049461 -10.319288 -2168.6879 0 96400 -2168.6879 -2168.6879 -1.1142793 -2.3108815 -2.4804916 1.4485354 -2168.6879 0 96500 -2168.6879 -2168.6879 0.23686679 0.12291172 0.37388611 0.21380254 -2168.6879 0 96600 -2168.6879 -2168.6879 0.13329625 0.11718254 0.17837816 0.10432805 -2168.6879 0 96700 -2168.6879 -2168.6879 0.11566602 0.10921861 0.1196607 0.11811876 -2168.6879 0 96800 -2168.6879 -2168.6879 -0.001042821 -0.01278496 0.0048972961 0.0047592008 -2168.6879 0 96809 -2168.6879 -2168.6879 -0.0037134886 -0.0052913957 -0.00039023858 -0.0054588316 -2168.6879 0 Loop time of 0.502149 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6878976 -2168.68789812 -2168.68789812 Force two-norm initial, final = 0.0433222 3.04104e-05 Force max component initial, final = 0.0386745 2.04585e-05 Final line search alpha, max atom move = 1 2.04585e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 84.65 Neigh | 0.01019 | 0.01019 | 0.01019 | 0.0 | 2.03 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 3.62 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.08 Other | | 0.04823 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 96809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96809 -2168.696 -2168.696 -11.030561 7.4937117 -11.354409 -29.230987 -2168.696 0 96900 -2168.696 -2168.696 0.077111059 1.164548 -0.88300802 -0.050206823 -2168.696 0 97000 -2168.696 -2168.696 -0.0076617143 0.0030304497 -0.015722079 -0.010293514 -2168.696 0 97100 -2168.696 -2168.696 -0.0010965515 0.0013736283 0.00063210746 -0.0052953902 -2168.696 0 97200 -2168.696 -2168.696 -7.2712434e-06 -1.5303948e-05 6.5229601e-05 -7.1739383e-05 -2168.696 0 97221 -2168.696 -2168.696 7.8032766e-07 2.4252682e-05 -1.2554615e-05 -9.3570849e-06 -2168.696 0 Loop time of 0.518107 on 1 procs for 412 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 = -2168.69595428 -2168.6959585 -2168.6959585 Force two-norm initial, final = 0.122779 2.65621e-07 Force max component initial, final = 0.109551 9.08935e-08 Final line search alpha, max atom move = 1 9.08935e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42009 | 0.42009 | 0.42009 | 0.0 | 81.08 Neigh | 0.030606 | 0.030606 | 0.030606 | 0.0 | 5.91 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 3.72 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Other | | 0.04775 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97221 -2168.7092 -2168.7092 -8.8014571 29.908847 -14.002694 -42.310524 -2168.7092 0 97300 -2168.7092 -2168.7092 1.5046071 0.50283651 -0.4161615 4.4271463 -2168.7092 0 97400 -2168.7092 -2168.7092 0.55816079 1.1190599 -0.13475695 0.69017946 -2168.7092 0 97500 -2168.7092 -2168.7092 0.12643493 0.47887583 0.011748204 -0.11131923 -2168.7092 0 97600 -2168.7092 -2168.7092 0.00024215041 0.0054200577 -0.00050427216 -0.0041893343 -2168.7092 0 97700 -2168.7092 -2168.7092 -0.00044907116 -0.0029832472 0.002604591 -0.00096855727 -2168.7092 0 97800 -2168.7092 -2168.7092 4.8893255e-08 6.1347952e-07 -7.0575078e-07 2.3895102e-07 -2168.7092 0 97813 -2168.7092 -2168.7092 -2.8082064e-07 -2.4932055e-07 -6.371667e-07 4.4025333e-08 -2168.7092 0 Loop time of 0.742424 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.70922818 -2168.70923846 -2168.70923846 Force two-norm initial, final = 0.20415 3.48257e-09 Force max component initial, final = 0.15857 2.38795e-09 Final line search alpha, max atom move = 1 2.38795e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60514 | 0.60514 | 0.60514 | 0.0 | 81.51 Neigh | 0.040585 | 0.040585 | 0.040585 | 0.0 | 5.47 Comm | 0.027586 | 0.027586 | 0.027586 | 0.0 | 3.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.08 Other | | 0.06843 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97813 -2168.7277 -2168.7277 -25.30032 17.118794 -26.087159 -66.932594 -2168.7277 0 97900 -2168.7277 -2168.7277 0.87240697 0.36617919 1.9611261 0.28991564 -2168.7277 0 98000 -2168.7277 -2168.7277 -0.058526682 -0.025978942 0.11220837 -0.26180947 -2168.7277 0 98100 -2168.7277 -2168.7277 0.083574006 -0.050442509 0.13705671 0.16410781 -2168.7277 0 98200 -2168.7277 -2168.7277 -0.0032753131 -0.0048543574 -0.0087679026 0.0037963207 -2168.7277 0 98300 -2168.7277 -2168.7277 -0.013572716 -0.013400654 -0.024029936 -0.0032875574 -2168.7277 0 98400 -2168.7277 -2168.7277 -0.00015739756 -0.00014875594 -5.4918378e-05 -0.00026851835 -2168.7277 0 98500 -2168.7277 -2168.7277 -0.00087002512 -0.00081352531 -0.00020121424 -0.0015953358 -2168.7277 0 98600 -2168.7277 -2168.7277 4.9483579e-07 9.6730566e-07 -1.0632937e-07 6.2353108e-07 -2168.7277 0 98646 -2168.7277 -2168.7277 7.50616e-08 -7.9348932e-09 9.4352445e-08 1.3876725e-07 -2168.7277 0 Loop time of 1.08101 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.7277089 -2168.72773116 -2168.72773116 Force two-norm initial, final = 0.281239 6.66258e-10 Force max component initial, final = 0.250848 5.20068e-10 Final line search alpha, max atom move = 1 5.20068e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85073 | 0.85073 | 0.85073 | 0.0 | 78.70 Neigh | 0.091318 | 0.091318 | 0.091318 | 0.0 | 8.45 Comm | 0.041325 | 0.041325 | 0.041325 | 0.0 | 3.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.07 Other | | 0.09677 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 108 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98646 -2168.7513 -2168.7513 -32.357426 21.992534 -33.428906 -85.635907 -2168.7513 0 98700 -2168.7513 -2168.7513 -0.78538011 0.76895042 -1.0538241 -2.0712667 -2168.7513 0 98800 -2168.7514 -2168.7514 -0.0020686214 0.0053964895 0.00034143451 -0.011943788 -2168.7514 0 98900 -2168.7514 -2168.7514 -0.0044322858 0.0081004635 -0.0064672521 -0.014930069 -2168.7514 0 99000 -2168.7514 -2168.7514 -1.2112755e-07 -6.0367302e-06 -8.790619e-06 1.4463967e-05 -2168.7514 0 99100 -2168.7514 -2168.7514 3.6814623e-07 6.4320975e-08 -7.1073668e-07 1.7508544e-06 -2168.7514 0 99167 -2168.7514 -2168.7514 -1.6270136e-08 -1.9702949e-09 -3.0170063e-08 -1.6670049e-08 -2168.7514 0 Loop time of 0.715915 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.75131464 -2168.75135114 -2168.75135114 Force two-norm initial, final = 0.35998 1.53123e-10 Force max component initial, final = 0.320941 1.13069e-10 Final line search alpha, max atom move = 1 1.13069e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53277 | 0.53277 | 0.53277 | 0.0 | 74.42 Neigh | 0.093979 | 0.093979 | 0.093979 | 0.0 | 13.13 Comm | 0.028304 | 0.028304 | 0.028304 | 0.0 | 3.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06033 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48459 ave 48459 max 48459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48459 Ave neighs/atom = 417.75 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99167 -2168.78 -2168.78 -39.373559 26.877597 -40.771019 -104.22725 -2168.78 0 99200 -2168.7801 -2168.7801 -2.4104377 -3.5531203 -1.5183398 -2.1598529 -2168.7801 0 99300 -2168.7801 -2168.7801 -2.1477258 -2.9986455 -1.1566352 -2.2878967 -2168.7801 0 99400 -2168.7801 -2168.7801 -0.098925619 -0.046538182 0.019666123 -0.2699048 -2168.7801 0 99401 -2168.7801 -2168.7801 0.10178273 0.21083698 0.088215079 0.0062961419 -2168.7801 0 Loop time of 0.374562 on 1 procs for 234 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 = -2168.78002197 -2168.78007611 -2168.78007611 Force two-norm initial, final = 0.438342 0.000937311 Force max component initial, final = 0.390614 0.000790147 Final line search alpha, max atom move = 1 0.000790147 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23919 | 0.23919 | 0.23919 | 0.0 | 63.86 Neigh | 0.09154 | 0.09154 | 0.09154 | 0.0 | 24.44 Comm | 0.016128 | 0.016128 | 0.016128 | 0.0 | 4.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.06 Other | | 0.02743 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99401 -2168.8138 -2168.8138 -46.237645 31.987649 -48.025543 -122.67504 -2168.8138 0 99500 -2168.8139 -2168.8139 1.2061134 1.1195264 0.94231297 1.5565009 -2168.8139 0 99600 -2168.8139 -2168.8139 0.11021564 0.70105938 -0.074866703 -0.29554575 -2168.8139 0 99700 -2168.8139 -2168.8139 0.0045256346 -0.061439308 0.016249856 0.058766356 -2168.8139 0 99800 -2168.8139 -2168.8139 -0.028753328 0.01382568 -0.039281752 -0.060803912 -2168.8139 0 99823 -2168.8139 -2168.8139 0.0045292308 -0.0022560891 0.0036887696 0.012155012 -2168.8139 0 Loop time of 0.60765 on 1 procs for 422 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.81380276 -2168.81387836 -2168.81387836 Force two-norm initial, final = 0.516285 5.20406e-05 Force max component initial, final = 0.459747 4.55532e-05 Final line search alpha, max atom move = 1 4.55532e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4312 | 0.4312 | 0.4312 | 0.0 | 70.96 Neigh | 0.10169 | 0.10169 | 0.10169 | 0.0 | 16.73 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 4.10 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 | | 0.04942 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48491 Ave neighs/atom = 418.026 Neighbor list builds = 120 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99823 -2168.8526 -2168.8526 -53.243162 36.69262 -55.456339 -140.96577 -2168.8526 0 99900 -2168.8527 -2168.8527 -3.7380311 -14.349707 -1.2000976 4.3357111 -2168.8527 0 100000 -2168.8527 -2168.8527 0.68029481 0.508793 0.75687034 0.77522109 -2168.8527 0 100100 -2168.8527 -2168.8527 0.0099934022 0.011322506 -0.011454033 0.030111734 -2168.8527 0 100200 -2168.8527 -2168.8527 -8.5694047e-05 -0.0001163841 -5.2838212e-05 -8.7859832e-05 -2168.8527 0 100206 -2168.8527 -2168.8527 1.3342462e-06 -1.6576087e-05 2.2468296e-05 -1.8894699e-06 -2168.8527 0 Loop time of 0.600958 on 1 procs for 383 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 = -2168.85262495 -2168.85272426 -2168.85272426 Force two-norm initial, final = 0.593566 2.88629e-07 Force max component initial, final = 0.528289 8.42022e-08 Final line search alpha, max atom move = 1 8.42022e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43822 | 0.43822 | 0.43822 | 0.0 | 72.92 Neigh | 0.094928 | 0.094928 | 0.094928 | 0.0 | 15.80 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 3.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.05 Other | | 0.0446 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48483 ave 48483 max 48483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48483 Ave neighs/atom = 417.957 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100206 -2168.8964 -2168.8964 -60.087001 41.633705 -62.808265 -159.08644 -2168.8964 0 100300 -2168.8966 -2168.8966 -9.0709807 -1.4986791 -14.727917 -10.986347 -2168.8966 0 100400 -2168.8966 -2168.8966 0.30850778 0.17392931 0.85295806 -0.10136403 -2168.8966 0 100459 -2168.8966 -2168.8966 0.00014411363 0.0026491808 -0.00078819187 -0.0014286481 -2168.8966 0 Loop time of 0.412863 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.89644739 -2168.89657401 -2168.89657401 Force two-norm initial, final = 0.670358 3.17368e-05 Force max component initial, final = 0.596191 9.92787e-06 Final line search alpha, max atom move = 1 9.92787e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25906 | 0.25906 | 0.25906 | 0.0 | 62.75 Neigh | 0.10534 | 0.10534 | 0.10534 | 0.0 | 25.51 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 4.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.06 Other | | 0.03011 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100459 -2168.9452 -2168.9452 -66.847589 46.599745 -70.160275 -176.98224 -2168.9452 0 100500 -2168.9454 -2168.9454 -0.97230749 -18.026803 4.7141228 10.395757 -2168.9454 0 100600 -2168.9454 -2168.9454 -1.4995848 -2.2710593 1.5649304 -3.7926255 -2168.9454 0 100700 -2168.9454 -2168.9454 0.033722055 0.64148882 0.047645555 -0.5879682 -2168.9454 0 100768 -2168.9454 -2168.9454 0.030820112 0.019501321 0.04260788 0.030351134 -2168.9454 0 Loop time of 0.507854 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.94522412 -2168.94538107 -2168.94538107 Force two-norm initial, final = 0.746394 0.000221198 Force max component initial, final = 0.663248 0.000159673 Final line search alpha, max atom move = 1 0.000159673 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 62.09 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 26.32 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 4.39 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.05 Other | | 0.03629 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100768 -2168.9989 -2168.9989 -82.869128 31.359834 -79.570546 -200.39667 -2168.9989 0 100800 -2168.9991 -2168.9991 -15.262333 -20.431508 -16.42349 -8.9319989 -2168.9991 0 100900 -2168.9991 -2168.9991 -2.4452076 -5.1196126 0.084749568 -2.3007597 -2168.9991 0 101000 -2168.9991 -2168.9991 0.057150133 0.023526196 -0.06007426 0.20799846 -2168.9991 0 101100 -2168.9991 -2168.9991 0.011027278 0.035702207 -0.001675941 -0.00094443274 -2168.9991 0 101200 -2168.9991 -2168.9991 0.0010740974 -0.0017767992 0.0031413762 0.0018577153 -2168.9991 0 101300 -2168.9991 -2168.9991 -0.0013724232 -0.0014179974 -0.0012449588 -0.0014543135 -2168.9991 0 101400 -2168.9991 -2168.9991 2.2736212e-06 3.5396533e-06 1.8532788e-06 1.4279316e-06 -2168.9991 0 101450 -2168.9991 -2168.9991 -1.0970433e-06 7.4784205e-06 -9.0336549e-06 -1.7358956e-06 -2168.9991 0 Loop time of 0.933002 on 1 procs for 682 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 = -2168.99891236 -2168.99910808 -2168.99910808 Force two-norm initial, final = 0.82965 4.50209e-08 Force max component initial, final = 0.750983 3.38529e-08 Final line search alpha, max atom move = 1 3.38529e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70829 | 0.70829 | 0.70829 | 0.0 | 75.92 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 11.62 Comm | 0.036218 | 0.036218 | 0.036218 | 0.0 | 3.88 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.07932 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 128 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101450 -2169.0577 -2169.0577 -89.597555 45.916599 -89.656643 -225.05262 -2169.0577 0 101500 -2169.0579 -2169.0579 -1.1019084 -0.533482 -1.7862422 -0.98600106 -2169.0579 0 101600 -2169.0579 -2169.0579 -0.2263554 -0.16666512 -0.0045075079 -0.50789357 -2169.0579 0 101700 -2169.0579 -2169.0579 0.012610093 0.20333532 -0.019486441 -0.1460186 -2169.0579 0 101800 -2169.0579 -2169.0579 0.030110205 0.073417435 0.02026218 -0.0033490013 -2169.0579 0 101900 -2169.0579 -2169.0579 -0.024586804 -0.020663857 -0.030115674 -0.022980882 -2169.0579 0 101922 -2169.0579 -2169.0579 -0.027152275 -0.00048909393 -0.033639001 -0.047328729 -2169.0579 0 Loop time of 0.672383 on 1 procs for 472 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 = -2169.0576752 -2169.05791078 -2169.05791078 Force two-norm initial, final = 0.937861 0.000218718 Force max component initial, final = 0.843364 0.000177361 Final line search alpha, max atom move = 1 0.000177361 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4811 | 0.4811 | 0.4811 | 0.0 | 71.55 Neigh | 0.10848 | 0.10848 | 0.10848 | 0.0 | 16.13 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 4.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.05484 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48435 ave 48435 max 48435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48435 Ave neighs/atom = 417.543 Neighbor list builds = 128 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101922 -2169.1214 -2169.1214 -77.427641 87.41629 -91.831429 -227.86778 -2169.1214 0 102000 -2169.1216 -2169.1216 2.617712 -0.42334173 4.8176857 3.458792 -2169.1216 0 102100 -2169.1216 -2169.1216 0.0011159239 0.64165418 -0.97097794 0.33267153 -2169.1216 0 102200 -2169.1216 -2169.1216 -0.12981612 0.097979558 -0.50427867 0.016850757 -2169.1216 0 102300 -2169.1216 -2169.1216 -0.00037011786 0.017974929 -0.0081907467 -0.010894536 -2169.1216 0 102400 -2169.1216 -2169.1216 -1.873334e-05 -0.00036561371 -0.00015002946 0.00045944315 -2169.1216 0 102423 -2169.1216 -2169.1216 -0.00027692601 -0.00029954954 -0.00031099605 -0.00022023243 -2169.1216 0 Loop time of 0.752517 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.12137717 -2169.12163881 -2169.12163881 Force two-norm initial, final = 0.992 1.81804e-06 Force max component initial, final = 0.853896 1.16539e-06 Final line search alpha, max atom move = 1 1.16539e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51286 | 0.51286 | 0.51286 | 0.0 | 68.15 Neigh | 0.14888 | 0.14888 | 0.14888 | 0.0 | 19.78 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 4.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.0589 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48387 ave 48387 max 48387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48387 Ave neighs/atom = 417.129 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102423 -2169.1898 -2169.1898 -93.113173 66.379607 -99.679813 -246.03931 -2169.1898 0 102500 -2169.1901 -2169.1901 -0.88548119 -1.1556116 -1.1126966 -0.38813536 -2169.1901 0 102600 -2169.1901 -2169.1901 0.34674874 0.92583402 0.26532136 -0.15090915 -2169.1901 0 102700 -2169.1901 -2169.1901 0.061276419 0.11921364 0.010753925 0.053861693 -2169.1901 0 102800 -2169.1901 -2169.1901 -0.013928246 -0.032131414 0.025293167 -0.03494649 -2169.1901 0 102805 -2169.1901 -2169.1901 -0.0077609246 -0.012931204 -0.0018846832 -0.0084668868 -2169.1901 0 Loop time of 0.572643 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.18977029 -2169.19007492 -2169.19007492 Force two-norm initial, final = 1.04189 6.07532e-05 Force max component initial, final = 0.921974 4.84552e-05 Final line search alpha, max atom move = 1 4.84552e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38844 | 0.38844 | 0.38844 | 0.0 | 67.83 Neigh | 0.1151 | 0.1151 | 0.1151 | 0.0 | 20.10 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 4.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.06 Other | | 0.04466 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48371 ave 48371 max 48371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48371 Ave neighs/atom = 416.991 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102805 -2169.2628 -2169.2628 -99.312185 71.505936 -107.04281 -262.39968 -2169.2628 0 102900 -2169.2631 -2169.2631 -1.9718474 -3.1249152 -1.1265932 -1.6640338 -2169.2631 0 103000 -2169.2631 -2169.2631 0.44472109 -1.9713877 3.41411 -0.10855899 -2169.2631 0 103100 -2169.2631 -2169.2631 0.0059669188 0.14454407 -0.15450042 0.027857115 -2169.2631 0 103174 -2169.2631 -2169.2631 0.044944188 0.07795662 0.025915228 0.030960715 -2169.2631 0 Loop time of 0.590481 on 1 procs for 369 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 = -2169.26276761 -2169.26312143 -2169.26312143 Force two-norm initial, final = 1.1128 0.000329379 Force max component initial, final = 0.983259 0.000292108 Final line search alpha, max atom move = 1 0.000292108 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3781 | 0.3781 | 0.3781 | 0.0 | 64.03 Neigh | 0.14259 | 0.14259 | 0.14259 | 0.0 | 24.15 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 4.34 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.06 Other | | 0.04376 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 168 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103174 -2169.3405 -2169.3405 -114.80564 63.513643 -116.52685 -291.4037 -2169.3405 0 103200 -2169.3409 -2169.3409 -33.622367 -25.59469 -64.240591 -11.031821 -2169.3409 0 103300 -2169.3409 -2169.3409 -1.0005268 -3.1544336 -0.38767177 0.54052486 -2169.3409 0 103400 -2169.3409 -2169.3409 0.089253858 0.00079009131 0.18585153 0.081119951 -2169.3409 0 103500 -2169.3409 -2169.3409 0.0093583135 0.0166114 0.018754378 -0.0072908381 -2169.3409 0 103600 -2169.3409 -2169.3409 -0.0025888454 -0.0021295582 -0.0034692841 -0.0021676938 -2169.3409 0 103602 -2169.3409 -2169.3409 -3.1396727e-05 0.00040062271 0.0001730918 -0.00066790469 -2169.3409 0 Loop time of 0.646463 on 1 procs for 428 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 = -2169.34050932 -2169.34091331 -2169.34091331 Force two-norm initial, final = 1.21794 3.77636e-06 Force max component initial, final = 1.09192 2.50271e-06 Final line search alpha, max atom move = 1 2.50271e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43585 | 0.43585 | 0.43585 | 0.0 | 67.42 Neigh | 0.13235 | 0.13235 | 0.13235 | 0.0 | 20.47 Comm | 0.027141 | 0.027141 | 0.027141 | 0.0 | 4.20 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.06 Other | | 0.05067 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 156 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103602 -2169.4227 -2169.4227 -106.69157 92.9881 -121.83102 -291.2318 -2169.4227 0 103700 -2169.4231 -2169.4231 8.4282433 7.7694348 15.255869 2.2594265 -2169.4231 0 103800 -2169.4231 -2169.4231 0.22644192 0.29141481 0.050308259 0.3376027 -2169.4231 0 103900 -2169.4231 -2169.4231 -9.8839771e-05 0.0036704596 -0.00045000075 -0.0035169781 -2169.4231 0 104000 -2169.4231 -2169.4231 0.00010177027 0.00010698906 9.1560994e-05 0.00010676075 -2169.4231 0 104019 -2169.4231 -2169.4231 -9.0108285e-06 -1.0509687e-05 -9.3956516e-06 -7.1271473e-06 -2169.4231 0 Loop time of 0.633988 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 = -2169.42270711 -2169.42314004 -2169.42314004 Force two-norm initial, final = 1.25269 5.9697e-08 Force max component initial, final = 1.09124 3.93783e-08 Final line search alpha, max atom move = 1 3.93783e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4242 | 0.4242 | 0.4242 | 0.0 | 66.91 Neigh | 0.13451 | 0.13451 | 0.13451 | 0.0 | 21.22 Comm | 0.02649 | 0.02649 | 0.02649 | 0.0 | 4.18 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.0483 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104019 -2169.5092 -2169.5092 -117.06449 87.049851 -129.16971 -309.07361 -2169.5092 0 104100 -2169.5097 -2169.5097 8.7417614 16.12255 2.2937071 7.8090272 -2169.5097 0 104200 -2169.5097 -2169.5097 0.58569533 1.8990524 -1.2114508 1.0694844 -2169.5097 0 104300 -2169.5097 -2169.5097 -0.0090289975 -0.10041097 0.10707866 -0.033754684 -2169.5097 0 104400 -2169.5097 -2169.5097 1.1619683e-05 -6.404942e-06 -4.9582332e-06 4.6222224e-05 -2169.5097 0 104500 -2169.5097 -2169.5097 -5.5037509e-08 -1.2161431e-08 -8.2206095e-08 -7.0745002e-08 -2169.5097 0 104516 -2169.5097 -2169.5097 -1.6330152e-08 -1.9500871e-07 3.802224e-08 1.0799601e-07 -2169.5097 0 Loop time of 0.737395 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 = -2169.50917949 -2169.50966284 -2169.50966284 Force two-norm initial, final = 1.3175 8.48804e-10 Force max component initial, final = 1.15807 7.3065e-10 Final line search alpha, max atom move = 1 7.3065e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 68.73 Neigh | 0.14221 | 0.14221 | 0.14221 | 0.0 | 19.29 Comm | 0.030325 | 0.030325 | 0.030325 | 0.0 | 4.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.06 Other | | 0.05753 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104516 -2169.5999 -2169.5999 -113.18863 107.64255 -136.50149 -310.70694 -2169.5999 0 104600 -2169.6004 -2169.6004 -5.056493 -0.29760771 -7.9784252 -6.8934462 -2169.6004 0 104700 -2169.6004 -2169.6004 0.32098945 0.015564281 0.31178197 0.63562211 -2169.6004 0 104800 -2169.6004 -2169.6004 -0.028953302 -0.084558396 -0.028000008 0.025698497 -2169.6004 0 104900 -2169.6004 -2169.6004 -4.9471882e-07 -0.00017610278 0.00013869063 3.5927993e-05 -2169.6004 0 105000 -2169.6004 -2169.6004 -0.0001177737 -0.00010984933 -0.00013389003 -0.00010958173 -2169.6004 0 105100 -2169.6004 -2169.6004 -7.0416607e-07 -7.6371832e-07 -7.8627481e-07 -5.6250507e-07 -2169.6004 0 105120 -2169.6004 -2169.6004 -2.8174036e-08 3.3616505e-09 4.6159951e-08 -1.3404371e-07 -2169.6004 0 Loop time of 0.875824 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.59985088 -2169.60036766 -2169.60036766 Force two-norm initial, final = 1.35589 8.55315e-10 Force max component initial, final = 1.16415 5.02237e-10 Final line search alpha, max atom move = 1 5.02237e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61719 | 0.61719 | 0.61719 | 0.0 | 70.47 Neigh | 0.15088 | 0.15088 | 0.15088 | 0.0 | 17.23 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 4.11 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.07106 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105120 -2169.6945 -2169.6945 -127.80484 97.688875 -143.78913 -337.31425 -2169.6945 0 105200 -2169.6951 -2169.6951 -6.0515844 -5.9251919 -17.406121 5.1765593 -2169.6951 0 105300 -2169.6951 -2169.6951 3.2119643 -0.95455289 -4.1601575 14.750603 -2169.6951 0 105400 -2169.6951 -2169.6951 0.023106249 -0.0964598 0.097437693 0.068340855 -2169.6951 0 105500 -2169.6951 -2169.6951 -1.0018294e-05 3.8579912e-05 2.7191317e-05 -9.5826112e-05 -2169.6951 0 105600 -2169.6951 -2169.6951 1.7029391e-08 1.6301149e-07 1.3257896e-07 -2.4450227e-07 -2169.6951 0 105700 -2169.6951 -2169.6951 -3.2286014e-08 -4.2984584e-08 1.1704979e-08 -6.5578436e-08 -2169.6951 0 105715 -2169.6951 -2169.6951 9.3965996e-09 7.37866e-09 2.3523731e-09 1.8458766e-08 -2169.6951 0 Loop time of 0.834116 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2169.69451052 -2169.6950883 -2169.6950883 Force two-norm initial, final = 1.44431 8.87636e-11 Force max component initial, final = 1.26381 6.91598e-11 Final line search alpha, max atom move = 1 6.91598e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60672 | 0.60672 | 0.60672 | 0.0 | 72.74 Neigh | 0.12494 | 0.12494 | 0.12494 | 0.0 | 14.98 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 3.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.06 Other | | 0.06861 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 148 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105715 -2169.793 -2169.793 -132.78053 103.14288 -151.07539 -350.40908 -2169.793 0 105800 -2169.7936 -2169.7936 1.5962613 7.7940216 2.5639242 -5.5691618 -2169.7936 0 105900 -2169.7936 -2169.7936 -0.85428389 -3.588721 -0.94798084 1.9738502 -2169.7936 0 106000 -2169.7936 -2169.7936 -0.031600607 -0.056364337 -0.01743379 -0.021003695 -2169.7936 0 106100 -2169.7936 -2169.7936 -0.0070214549 0.012002995 -0.019465098 -0.013602262 -2169.7936 0 106200 -2169.7936 -2169.7936 -4.7609182e-06 -5.3241338e-06 -0.00013381158 0.00012485296 -2169.7936 0 106300 -2169.7936 -2169.7936 1.331469e-06 2.1650751e-06 1.4274671e-06 4.0186488e-07 -2169.7936 0 106317 -2169.7936 -2169.7936 3.4610568e-06 1.1856945e-06 4.2988204e-06 4.8986555e-06 -2169.7936 0 Loop time of 0.846109 on 1 procs for 602 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 = -2169.79297539 -2169.79360022 -2169.79360022 Force two-norm initial, final = 1.50436 2.48857e-08 Force max component initial, final = 1.31284 1.83533e-08 Final line search alpha, max atom move = 1 1.83533e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6125 | 0.6125 | 0.6125 | 0.0 | 72.39 Neigh | 0.13001 | 0.13001 | 0.13001 | 0.0 | 15.37 Comm | 0.03388 | 0.03388 | 0.03388 | 0.0 | 4.00 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.06909 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106317 -2169.895 -2169.895 -137.47743 108.65898 -158.32907 -362.76222 -2169.895 0 106400 -2169.8957 -2169.8957 -51.244536 -113.38622 -17.577524 -22.769864 -2169.8957 0 106500 -2169.8957 -2169.8957 -0.20719074 -0.10176858 -0.17513152 -0.34467211 -2169.8957 0 106600 -2169.8957 -2169.8957 0.073885344 0.070513712 0.060399693 0.090742628 -2169.8957 0 106700 -2169.8957 -2169.8957 -0.009415103 -0.0012983445 -0.017933736 -0.0090132284 -2169.8957 0 106800 -2169.8957 -2169.8957 8.4926438e-07 -1.2652098e-05 7.3161776e-06 7.8837138e-06 -2169.8957 0 106900 -2169.8957 -2169.8957 3.7257563e-09 3.2375807e-09 -4.5687799e-09 1.2508468e-08 -2169.8957 0 106912 -2169.8957 -2169.8957 -3.4764624e-08 -8.5247997e-09 -8.4505059e-08 -1.1264013e-08 -2169.8957 0 Loop time of 0.844195 on 1 procs for 595 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 = -2169.89503909 -2169.89571022 -2169.89571022 Force two-norm initial, final = 1.56194 3.32258e-10 Force max component initial, final = 1.35908 3.16588e-10 Final line search alpha, max atom move = 1 3.16588e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60639 | 0.60639 | 0.60639 | 0.0 | 71.83 Neigh | 0.13445 | 0.13445 | 0.13445 | 0.0 | 15.93 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 4.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.06888 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106912 -2170.0005 -2170.0005 -141.86923 114.23942 -165.5418 -374.30531 -2170.0005 0 107000 -2170.0012 -2170.0012 4.4375092 14.705661 7.3137288 -8.7068624 -2170.0012 0 107100 -2170.0012 -2170.0012 -0.35172308 -0.24225895 -0.20712072 -0.60578956 -2170.0012 0 107200 -2170.0012 -2170.0012 -0.24095381 0.029628196 -0.65150411 -0.10098551 -2170.0012 0 107232 -2170.0012 -2170.0012 0.10478344 0.02476316 0.21503651 0.074550643 -2170.0012 0 Loop time of 0.566103 on 1 procs for 320 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 = -2170.00048855 -2170.0012047 -2170.0012047 Force two-norm initial, final = 1.61685 0.000960763 Force max component initial, final = 1.40228 0.000805584 Final line search alpha, max atom move = 1 0.000805584 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35121 | 0.35121 | 0.35121 | 0.0 | 62.04 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 27.06 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 4.22 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.05 Other | | 0.03749 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48411 ave 48411 max 48411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48411 Ave neighs/atom = 417.336 Neighbor list builds = 180 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107232 -2170.1091 -2170.1091 -145.82338 119.91133 -172.48963 -384.89184 -2170.1091 0 107300 -2170.1098 -2170.1098 -27.107304 -37.510671 -16.361643 -27.449599 -2170.1098 0 107400 -2170.1098 -2170.1098 1.1624931 10.088239 2.6239936 -9.2247532 -2170.1098 0 107500 -2170.1098 -2170.1098 0.009295755 -0.70921571 -0.28225809 1.0193611 -2170.1098 0 107600 -2170.1098 -2170.1098 0.0048839301 0.0020826966 0.0037187596 0.008850334 -2170.1098 0 107700 -2170.1098 -2170.1098 5.3667585e-05 7.4766402e-05 5.6162031e-06 8.062015e-05 -2170.1098 0 107757 -2170.1098 -2170.1098 -5.3158408e-05 -4.0663354e-05 7.5288811e-06 -0.00012634075 -2170.1098 0 Loop time of 0.838598 on 1 procs for 525 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 = -2170.10908908 -2170.10984797 -2170.10984797 Force two-norm initial, final = 1.66829 4.98418e-07 Force max component initial, final = 1.44189 4.73305e-07 Final line search alpha, max atom move = 1 4.73305e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 63.78 Neigh | 0.20608 | 0.20608 | 0.20608 | 0.0 | 24.57 Comm | 0.035977 | 0.035977 | 0.035977 | 0.0 | 4.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.06115 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 244 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107757 -2170.2206 -2170.2206 -159.0024 122.0745 -198.69211 -400.38958 -2170.2206 0 107800 -2170.2213 -2170.2213 7.0697922 43.171526 20.852708 -42.814857 -2170.2213 0 107900 -2170.2214 -2170.2214 -1.6979225 -4.3761885 4.2509731 -4.968552 -2170.2214 0 108000 -2170.2214 -2170.2214 -0.074598479 -0.15063471 0.0012238226 -0.074384548 -2170.2214 0 108100 -2170.2214 -2170.2214 0.008940313 0.0074547537 0.0091070233 0.010259162 -2170.2214 0 108122 -2170.2214 -2170.2214 -0.0015324338 0.002436268 -0.00036292319 -0.0066706461 -2170.2214 0 Loop time of 0.611805 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.22058342 -2170.22139602 -2170.22139602 Force two-norm initial, final = 1.76149 2.78159e-05 Force max component initial, final = 1.4999 2.49891e-05 Final line search alpha, max atom move = 1 2.49891e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 66.04 Neigh | 0.14015 | 0.14015 | 0.14015 | 0.0 | 22.91 Comm | 0.024818 | 0.024818 | 0.024818 | 0.0 | 4.06 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.05 Other | | 0.04236 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108122 -2170.3348 -2170.3348 -152.97003 131.41549 -186.93667 -403.38892 -2170.3348 0 108200 -2170.3356 -2170.3356 -1.9944834 5.2916894 -11.470559 0.19541944 -2170.3356 0 108300 -2170.3356 -2170.3356 -0.60061309 -0.74650778 0.19972532 -1.2550568 -2170.3356 0 108400 -2170.3356 -2170.3356 0.075177256 0.21551207 0.0084617112 0.0015579875 -2170.3356 0 108500 -2170.3356 -2170.3356 0.059567339 0.079291828 0.050620056 0.048790134 -2170.3356 0 108509 -2170.3356 -2170.3356 -0.021533033 0.014016778 -0.083536961 0.0049210827 -2170.3356 0 Loop time of 0.603073 on 1 procs for 387 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 = -2170.33476644 -2170.33560424 -2170.33560424 Force two-norm initial, final = 1.7634 0.000319314 Force max component initial, final = 1.51108 0.00031292 Final line search alpha, max atom move = 1 0.00031292 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3943 | 0.3943 | 0.3943 | 0.0 | 65.38 Neigh | 0.13804 | 0.13804 | 0.13804 | 0.0 | 22.89 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 4.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.06 Other | | 0.04484 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108509 -2170.4512 -2170.4512 -155.85835 137.28 -193.95962 -410.89544 -2170.4512 0 108600 -2170.4521 -2170.4521 5.2015188 4.6491055 7.8259499 3.1295008 -2170.4521 0 108700 -2170.4521 -2170.4521 0.096474616 0.20151456 0.056418196 0.031491092 -2170.4521 0 108800 -2170.4521 -2170.4521 -4.9613134e-05 -0.0030638384 -0.00083168934 0.0037466883 -2170.4521 0 108890 -2170.4521 -2170.4521 0.00014377792 -9.4612247e-06 0.00041434339 2.6451594e-05 -2170.4521 0 Loop time of 0.586409 on 1 procs for 381 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.45123266 -2170.4521043 -2170.4521043 Force two-norm initial, final = 1.80514 1.55742e-06 Force max component initial, final = 1.53915 1.55203e-06 Final line search alpha, max atom move = 1 1.55203e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38709 | 0.38709 | 0.38709 | 0.0 | 66.01 Neigh | 0.12998 | 0.12998 | 0.12998 | 0.0 | 22.16 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 4.23 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.05 Other | | 0.04416 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108890 -2170.5697 -2170.5697 -158.23733 143.18741 -200.71153 -417.18786 -2170.5697 0 108900 -2170.5703 -2170.5703 -4.2686628 55.525332 -32.06934 -36.261981 -2170.5703 0 109000 -2170.5705 -2170.5705 -2.1543042 -2.7455692 -2.2767525 -1.4405908 -2170.5705 0 109100 -2170.5706 -2170.5706 -0.21736886 -0.62374936 -0.42924136 0.40088415 -2170.5706 0 109200 -2170.5706 -2170.5706 -0.0035987879 -0.037173105 0.03962477 -0.013248029 -2170.5706 0 109300 -2170.5706 -2170.5706 2.015028e-06 -8.5400037e-06 8.0625031e-05 -6.6039943e-05 -2170.5706 0 109400 -2170.5706 -2170.5706 -1.0297687e-07 -2.2790149e-07 -1.1547371e-07 3.4444589e-08 -2170.5706 0 109437 -2170.5706 -2170.5706 5.9556808e-08 7.546113e-08 3.9725144e-08 6.3484149e-08 -2170.5706 0 Loop time of 0.823713 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 = -2170.56965296 -2170.57055415 -2170.57055415 Force two-norm initial, final = 1.84263 5.02139e-10 Force max component initial, final = 1.56266 2.82639e-10 Final line search alpha, max atom move = 1 2.82639e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55836 | 0.55836 | 0.55836 | 0.0 | 67.79 Neigh | 0.1671 | 0.1671 | 0.1671 | 0.0 | 20.29 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 4.15 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.06346 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 196 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109437 -2170.6897 -2170.6897 -160.13184 149.1765 -207.42695 -422.14507 -2170.6897 0 109500 -2170.6905 -2170.6905 9.0593619 18.751727 0.30774822 8.1186106 -2170.6905 0 109600 -2170.6906 -2170.6906 -1.1581424 -3.0347967 -0.77619088 0.3365605 -2170.6906 0 109700 -2170.6906 -2170.6906 0.067166289 0.085053894 0.11095913 0.005485845 -2170.6906 0 109706 -2170.6906 -2170.6906 0.04009507 0.11992531 0.029259657 -0.028899758 -2170.6906 0 Loop time of 0.481809 on 1 procs for 269 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 = -2170.68965498 -2170.69058048 -2170.69058048 Force two-norm initial, final = 1.87592 0.000491375 Force max component initial, final = 1.58118 0.000449163 Final line search alpha, max atom move = 1 0.000449163 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2839 | 0.2839 | 0.2839 | 0.0 | 58.92 Neigh | 0.1448 | 0.1448 | 0.1448 | 0.0 | 30.05 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 4.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.05 Other | | 0.03152 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48395 ave 48395 max 48395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48395 Ave neighs/atom = 417.198 Neighbor list builds = 171 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109706 -2170.8108 -2170.8108 -161.43955 155.35174 -213.97364 -425.69675 -2170.8108 0 109800 -2170.8118 -2170.8118 2.7838081 6.6363674 4.4533365 -2.7382797 -2170.8118 0 109900 -2170.8118 -2170.8118 -0.074827155 0.0084033326 -0.50680912 0.27392433 -2170.8118 0 110000 -2170.8118 -2170.8118 -0.094162716 -0.050389898 0.01716233 -0.24926058 -2170.8118 0 110100 -2170.8118 -2170.8118 0.060223179 -0.0094972601 0.16460215 0.025564644 -2170.8118 0 110200 -2170.8118 -2170.8118 -0.054163879 -0.045600367 -0.12869051 0.011799244 -2170.8118 0 110300 -2170.8118 -2170.8118 0.014301643 0.083120638 -0.023908166 -0.016307543 -2170.8118 0 110400 -2170.8118 -2170.8118 -0.023036842 -0.078932062 -0.084371188 0.094192725 -2170.8118 0 110500 -2170.8118 -2170.8118 -6.5750392e-06 5.5840556e-08 7.7231779e-06 -2.7504136e-05 -2170.8118 0 110600 -2170.8118 -2170.8118 -2.3955706e-08 5.9973388e-08 -9.4578879e-08 -3.7261626e-08 -2170.8118 0 110661 -2170.8118 -2170.8118 -7.6849689e-08 -5.7066896e-08 -1.7628529e-07 2.8031181e-09 -2170.8118 0 Loop time of 1.27804 on 1 procs for 955 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 = -2170.81083361 -2170.81177692 -2170.81177692 Force two-norm initial, final = 1.90476 6.94669e-10 Force max component initial, final = 1.59442 6.60252e-10 Final line search alpha, max atom move = 1 6.60252e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97308 | 0.97308 | 0.97308 | 0.0 | 76.14 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 11.33 Comm | 0.049589 | 0.049589 | 0.049589 | 0.0 | 3.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1096 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 170 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110661 -2170.9328 -2170.9328 -171.63677 156.28762 -220.94086 -450.25707 -2170.9328 0 110700 -2170.9337 -2170.9337 -80.883056 17.249717 -136.6188 -123.28008 -2170.9337 0 110800 -2170.9338 -2170.9338 -1.2203211 -1.5376118 -0.28803263 -1.8353188 -2170.9338 0 110900 -2170.9338 -2170.9338 0.14011175 0.18362099 -0.00383303 0.24054728 -2170.9338 0 111000 -2170.9338 -2170.9338 -0.015784474 -0.045708741 0.013584365 -0.015229046 -2170.9338 0 111100 -2170.9338 -2170.9338 8.2320794e-05 -0.00066689286 0.0011358079 -0.00022195269 -2170.9338 0 111174 -2170.9338 -2170.9338 -4.0931795e-05 -2.4571068e-05 -5.9269266e-05 -3.895505e-05 -2170.9338 0 Loop time of 0.751622 on 1 procs for 513 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 = -2170.9327855 -2170.93376763 -2170.93376763 Force two-norm initial, final = 1.99472 2.91087e-07 Force max component initial, final = 1.68635 2.21977e-07 Final line search alpha, max atom move = 1 2.21977e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.524 | 0.524 | 0.524 | 0.0 | 69.72 Neigh | 0.1359 | 0.1359 | 0.1359 | 0.0 | 18.08 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 4.13 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.06 Other | | 0.06009 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111174 -2171.0551 -2171.0551 -162.42598 167.56848 -226.69687 -428.14956 -2171.0551 0 111200 -2171.0559 -2171.0559 -36.567113 10.254029 -10.523741 -109.43163 -2171.0559 0 111300 -2171.056 -2171.056 -3.5216046 -3.6692314 -2.3162889 -4.5792935 -2171.056 0 111400 -2171.056 -2171.056 -9.8879478 -8.6853109 -14.605744 -6.3727881 -2171.056 0 111500 -2171.056 -2171.056 0.00013732556 0.000118902 0.00017428607 0.00011878861 -2171.056 0 111600 -2171.056 -2171.056 2.7329757e-06 7.1615434e-07 4.4050105e-06 3.0777624e-06 -2171.056 0 111673 -2171.056 -2171.056 2.9898349e-09 2.8501198e-08 6.1370003e-08 -8.0901696e-08 -2171.056 0 Loop time of 0.785625 on 1 procs for 499 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 = -2171.05507963 -2171.05604074 -2171.05604074 Force two-norm initial, final = 1.94747 4.38513e-10 Force max component initial, final = 1.60349 3.02993e-10 Final line search alpha, max atom move = 1 3.02993e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50935 | 0.50935 | 0.50935 | 0.0 | 64.83 Neigh | 0.18308 | 0.18308 | 0.18308 | 0.0 | 23.30 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 4.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.05884 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48379 ave 48379 max 48379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48379 Ave neighs/atom = 417.06 Neighbor list builds = 216 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111673 -2171.1771 -2171.1771 -161.86577 173.79476 -232.71678 -426.6753 -2171.1771 0 111700 -2171.178 -2171.178 0.22117302 -0.96208064 11.985926 -10.360327 -2171.178 0 111800 -2171.178 -2171.178 0.10142034 0.92237867 1.2869323 -1.9050499 -2171.178 0 111900 -2171.1781 -2171.1781 -0.33476737 -0.11239584 -0.91163235 0.019726071 -2171.1781 0 112000 -2171.1781 -2171.1781 -0.076128481 -0.041786485 -0.11985155 -0.066747414 -2171.1781 0 112100 -2171.1781 -2171.1781 -0.00064704531 -0.0035227222 -0.0053738201 0.0069554063 -2171.1781 0 112200 -2171.1781 -2171.1781 4.4365928e-05 6.6777648e-05 5.2992778e-05 1.3327357e-05 -2171.1781 0 112300 -2171.1781 -2171.1781 -1.0263763e-05 -1.253237e-05 -1.2684784e-05 -5.5741353e-06 -2171.1781 0 112322 -2171.1781 -2171.1781 5.4791257e-07 1.1493101e-07 1.2340086e-06 2.9479809e-07 -2171.1781 0 Loop time of 0.881834 on 1 procs for 649 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 = -2171.1770919 -2171.17805003 -2171.17805003 Force two-norm initial, final = 1.96031 5.29676e-09 Force max component initial, final = 1.59791 4.62132e-09 Final line search alpha, max atom move = 1 4.62132e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66238 | 0.66238 | 0.66238 | 0.0 | 75.11 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 12.34 Comm | 0.03476 | 0.03476 | 0.03476 | 0.0 | 3.94 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.07519 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112322 -2171.2984 -2171.2984 -155.91631 179.13648 -251.66062 -395.22479 -2171.2984 0 112400 -2171.2993 -2171.2993 2.8249456 -15.572502 6.7442614 17.303077 -2171.2993 0 112500 -2171.2993 -2171.2993 -0.22921886 -0.040589547 -0.46842709 -0.17863994 -2171.2993 0 112600 -2171.2993 -2171.2993 0.034859322 -0.14812937 0.11666519 0.13604214 -2171.2993 0 112700 -2171.2993 -2171.2993 0.071030239 0.03557797 0.18780032 -0.010287575 -2171.2993 0 112721 -2171.2993 -2171.2993 -0.012717332 -0.021475616 -0.015798612 -0.00087776746 -2171.2993 0 Loop time of 0.638819 on 1 procs for 399 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 = -2171.29835226 -2171.29930113 -2171.29930113 Force two-norm initial, final = 1.90623 0.000110951 Force max component initial, final = 1.48007 8.04184e-05 Final line search alpha, max atom move = 1 8.04184e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40846 | 0.40846 | 0.40846 | 0.0 | 63.94 Neigh | 0.15511 | 0.15511 | 0.15511 | 0.0 | 24.28 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 4.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.05 Other | | 0.04716 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112721 -2171.4183 -2171.4183 -144.55955 194.8209 -244.15323 -384.34631 -2171.4183 0 112800 -2171.4192 -2171.4192 -33.296053 -36.856754 -32.780024 -30.25138 -2171.4192 0 112900 -2171.4192 -2171.4192 0.021868846 -1.2769905 -0.34601526 1.6886123 -2171.4192 0 113000 -2171.4192 -2171.4192 0.026029795 0.069510148 0.17605934 -0.1674801 -2171.4192 0 113100 -2171.4192 -2171.4192 0.0093671737 0.0069432855 0.0040785538 0.017079682 -2171.4192 0 113200 -2171.4192 -2171.4192 -7.7375499e-05 -6.0175935e-05 -0.00010935633 -6.2594237e-05 -2171.4192 0 113300 -2171.4192 -2171.4192 4.4457042e-07 1.926677e-06 7.9233123e-08 -6.7219885e-07 -2171.4192 0 113319 -2171.4192 -2171.4192 -4.1359933e-06 -1.0988792e-05 8.5111576e-07 -2.2703032e-06 -2171.4192 0 Loop time of 0.844847 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.4183448 -2171.4192361 -2171.4192361 Force two-norm initial, final = 1.88189 5.26242e-08 Force max component initial, final = 1.43928 4.11476e-08 Final line search alpha, max atom move = 1 4.11476e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 72.17 Neigh | 0.13075 | 0.13075 | 0.13075 | 0.0 | 15.48 Comm | 0.034238 | 0.034238 | 0.034238 | 0.0 | 4.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.06948 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113319 -2171.5363 -2171.5363 -155.69452 192.64051 -249.27375 -410.45031 -2171.5363 0 113400 -2171.5371 -2171.5371 16.583403 2.9191994 -0.96618837 47.797197 -2171.5371 0 113500 -2171.5372 -2171.5372 2.4630049 9.3210362 -4.5919701 2.6599487 -2171.5372 0 113600 -2171.5372 -2171.5372 0.024974927 0.013836254 0.10831799 -0.04722946 -2171.5372 0 113700 -2171.5372 -2171.5372 0.034185237 -0.31811431 0.12091517 0.29975485 -2171.5372 0 113800 -2171.5372 -2171.5372 -7.3499912e-05 7.5327324e-05 -0.00022295976 -7.2867295e-05 -2171.5372 0 113865 -2171.5372 -2171.5372 7.0787782e-07 1.2374359e-06 1.4647243e-07 7.397251e-07 -2171.5372 0 Loop time of 0.808315 on 1 procs for 546 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 = -2171.53625314 -2171.53715121 -2171.53715121 Force two-norm initial, final = 1.96289 5.43123e-09 Force max component initial, final = 1.53698 4.63343e-09 Final line search alpha, max atom move = 1 4.63343e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55675 | 0.55675 | 0.55675 | 0.0 | 68.88 Neigh | 0.15291 | 0.15291 | 0.15291 | 0.0 | 18.92 Comm | 0.033558 | 0.033558 | 0.033558 | 0.0 | 4.15 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.06448 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113865 -2171.6515 -2171.6515 -151.92443 198.96771 -254.16088 -400.58012 -2171.6515 0 113900 -2171.6523 -2171.6523 -4.654902 -33.973803 23.628438 -3.6193407 -2171.6523 0 114000 -2171.6523 -2171.6523 0.059211474 -1.0213352 3.9703913 -2.7714216 -2171.6523 0 114100 -2171.6523 -2171.6523 -0.67273289 1.4281012 0.53902469 -3.9853246 -2171.6523 0 114200 -2171.6523 -2171.6523 -0.1180932 0.07938091 -0.29553812 -0.13812238 -2171.6523 0 114300 -2171.6523 -2171.6523 0.001308522 0.0085539061 -0.0054729264 0.0008445864 -2171.6523 0 114400 -2171.6523 -2171.6523 -0.00072243 0.0023538015 0.00016872373 -0.0046898152 -2171.6523 0 114408 -2171.6523 -2171.6523 -5.7579888e-05 -9.3126127e-05 0.00012857205 -0.00020818558 -2171.6523 0 Loop time of 0.832009 on 1 procs for 543 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 = -2171.65148558 -2171.65234564 -2171.65234564 Force two-norm initial, final = 1.95069 1.62178e-06 Force max component initial, final = 1.49997 7.79559e-07 Final line search alpha, max atom move = 1 7.79559e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55651 | 0.55651 | 0.55651 | 0.0 | 66.89 Neigh | 0.17564 | 0.17564 | 0.17564 | 0.0 | 21.11 Comm | 0.035122 | 0.035122 | 0.035122 | 0.0 | 4.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.0641 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 206 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114408 -2171.7633 -2171.7633 -147.23059 205.28288 -258.68217 -388.29249 -2171.7633 0 114500 -2171.7641 -2171.7641 -1.6664224 -8.4949181 4.2116841 -0.71603309 -2171.7641 0 114600 -2171.7641 -2171.7641 0.20851541 -0.10953794 -0.071140085 0.80622425 -2171.7641 0 114700 -2171.7641 -2171.7641 0.0030213402 0.0089918086 -0.0013894468 0.0014616588 -2171.7641 0 114800 -2171.7641 -2171.7641 2.6017555e-05 0.0003409543 0.00024635475 -0.00050925639 -2171.7641 0 114900 -2171.7641 -2171.7641 1.5223999e-07 1.1859515e-07 1.7565515e-07 1.6246968e-07 -2171.7641 0 115000 -2171.7641 -2171.7641 3.0635234e-11 4.5668154e-08 8.8143956e-08 -1.337202e-07 -2171.7641 0 115015 -2171.7641 -2171.7641 4.8260856e-08 2.4708121e-08 -6.0105083e-08 1.8017953e-07 -2171.7641 0 Loop time of 0.876399 on 1 procs for 607 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 = -2171.76329252 -2171.76410562 -2171.76410562 Force two-norm initial, final = 1.9318 7.27409e-10 Force max component initial, final = 1.45391 6.74666e-10 Final line search alpha, max atom move = 1 6.74666e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61938 | 0.61938 | 0.61938 | 0.0 | 70.67 Neigh | 0.14967 | 0.14967 | 0.14967 | 0.0 | 17.08 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 4.10 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.07075 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 176 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115015 -2171.871 -2171.871 -150.99675 189.45666 -267.55405 -374.89286 -2171.871 0 115100 -2171.8717 -2171.8717 1.7411113 6.5393921 -4.3662089 3.0501507 -2171.8717 0 115200 -2171.8718 -2171.8718 -2.0136967 -0.50134556 -7.26461 1.7248655 -2171.8718 0 115300 -2171.8718 -2171.8718 0.00609293 -0.037462138 -0.024560547 0.080301475 -2171.8718 0 115396 -2171.8718 -2171.8718 0.056024164 0.033522523 0.043997002 0.090552966 -2171.8718 0 Loop time of 0.637592 on 1 procs for 381 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 = -2171.87100969 -2171.87177031 -2171.87177031 Force two-norm initial, final = 1.88686 0.000409126 Force max component initial, final = 1.4037 0.000339056 Final line search alpha, max atom move = 1 0.000339056 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3881 | 0.3881 | 0.3881 | 0.0 | 60.87 Neigh | 0.17581 | 0.17581 | 0.17581 | 0.0 | 27.57 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 4.40 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.05 Other | | 0.04521 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115396 -2171.9738 -2171.9738 -134.91699 217.671 -266.50677 -355.9152 -2171.9738 0 115400 -2171.974 -2171.974 72.381119 328.69261 65.284749 -176.834 -2171.974 0 115500 -2171.9745 -2171.9745 4.6893492 8.5949201 -1.6310906 7.1042182 -2171.9745 0 115600 -2171.9745 -2171.9745 0.48140687 0.56073178 1.177585 -0.29409618 -2171.9745 0 115700 -2171.9745 -2171.9745 -0.012458058 -0.035096459 -0.0037885754 0.0015108592 -2171.9745 0 115800 -2171.9745 -2171.9745 1.3824275e-05 -5.0232946e-05 8.8894663e-05 2.8111083e-06 -2171.9745 0 115900 -2171.9745 -2171.9745 -5.6199492e-08 -3.0336476e-08 -6.8818203e-08 -6.9443797e-08 -2171.9745 0 115929 -2171.9745 -2171.9745 1.2359989e-07 2.6563432e-07 -4.9737477e-08 1.5490284e-07 -2171.9745 0 Loop time of 0.829476 on 1 procs for 533 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 = -2171.97382906 -2171.97452298 -2171.97452298 Force two-norm initial, final = 1.87371 1.20098e-09 Force max component initial, final = 1.33259 9.94502e-10 Final line search alpha, max atom move = 1 9.94502e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54438 | 0.54438 | 0.54438 | 0.0 | 65.63 Neigh | 0.18666 | 0.18666 | 0.18666 | 0.0 | 22.50 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 4.23 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.06272 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115929 -2172.0709 -2172.0709 -127.24457 223.77763 -269.75508 -335.75627 -2172.0709 0 116000 -2172.0715 -2172.0715 5.8241722 -4.0777789 25.31028 -3.7599843 -2172.0715 0 116100 -2172.0715 -2172.0715 -2.1982997 -2.8777403 -3.8845604 0.1674016 -2172.0715 0 116200 -2172.0715 -2172.0715 -1.8251608 -1.4363447 -2.3651701 -1.6739676 -2172.0715 0 116300 -2172.0715 -2172.0715 0.65758727 0.7024462 1.0205416 0.24977399 -2172.0715 0 116353 -2172.0715 -2172.0715 0.0023237212 -0.0021291298 0.0050201945 0.0040800989 -2172.0715 0 Loop time of 0.676258 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.07086147 -2172.07148544 -2172.07148544 Force two-norm initial, final = 1.83553 3.9366e-05 Force max component initial, final = 1.25708 1.87958e-05 Final line search alpha, max atom move = 1 1.87958e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44051 | 0.44051 | 0.44051 | 0.0 | 65.14 Neigh | 0.15665 | 0.15665 | 0.15665 | 0.0 | 23.16 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 4.25 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.04992 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 184 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116353 -2172.1613 -2172.1613 -118.4285 229.80084 -272.44082 -312.6455 -2172.1613 0 116400 -2172.1618 -2172.1618 17.724842 -2.2383211 9.0553212 46.357525 -2172.1618 0 116500 -2172.1618 -2172.1618 0.72139588 0.1882148 1.0133913 0.96258157 -2172.1618 0 116563 -2172.1618 -2172.1618 0.092714865 0.1678159 -0.18899 0.29931869 -2172.1618 0 Loop time of 0.395742 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.16126336 -2172.16181164 -2172.16181164 Force two-norm initial, final = 1.79133 0.00157858 Force max component initial, final = 1.17052 0.00112063 Final line search alpha, max atom move = 1 0.00112063 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21408 | 0.21408 | 0.21408 | 0.0 | 54.09 Neigh | 0.13805 | 0.13805 | 0.13805 | 0.0 | 34.88 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 4.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.05 Other | | 0.02503 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116563 -2172.2442 -2172.2442 -108.41051 235.84303 -274.77102 -286.30353 -2172.2442 0 116600 -2172.2446 -2172.2446 -4.8797032 21.087498 17.487087 -53.213695 -2172.2446 0 116700 -2172.2446 -2172.2446 0.6356037 0.50455565 0.5410125 0.86124296 -2172.2446 0 116800 -2172.2446 -2172.2446 -0.068625593 -0.015963135 -0.0028238887 -0.18708975 -2172.2446 0 116900 -2172.2446 -2172.2446 -0.031632834 -0.0056053923 -0.050521297 -0.038771811 -2172.2446 0 117000 -2172.2446 -2172.2446 4.1341495e-06 2.9404809e-05 -6.2104718e-06 -1.0791889e-05 -2172.2446 0 117016 -2172.2446 -2172.2446 3.3033295e-07 -3.0870535e-07 -9.3271391e-07 2.2324181e-06 -2172.2446 0 Loop time of 0.665181 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.2441639 -2172.24463398 -2172.24463398 Force two-norm initial, final = 1.74233 4.74715e-08 Force max component initial, final = 1.07187 9.29834e-09 Final line search alpha, max atom move = 1 9.29834e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4635 | 0.4635 | 0.4635 | 0.0 | 69.68 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 18.10 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 4.15 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 | | 0.05325 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117016 -2172.3187 -2172.3187 -97.446883 241.3643 -276.13843 -257.56652 -2172.3187 0 117100 -2172.3191 -2172.3191 2.6201152 3.8508924 -11.172129 15.181582 -2172.3191 0 117200 -2172.3191 -2172.3191 -0.33656056 -0.45378742 -0.050363244 -0.50553103 -2172.3191 0 117274 -2172.3191 -2172.3191 0.072985647 0.068973485 0.13318587 0.016797592 -2172.3191 0 Loop time of 0.469704 on 1 procs for 258 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 = -2172.31868162 -2172.31906977 -2172.31906977 Force two-norm initial, final = 1.68956 0.000692257 Force max component initial, final = 1.03379 0.000498621 Final line search alpha, max atom move = 1 0.000498621 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26354 | 0.26354 | 0.26354 | 0.0 | 56.11 Neigh | 0.1535 | 0.1535 | 0.1535 | 0.0 | 32.68 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 4.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.05 Other | | 0.03074 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48448 Ave neighs/atom = 417.655 Neighbor list builds = 180 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117274 -2172.3839 -2172.3839 -85.177042 246.89195 -276.94239 -225.48069 -2172.3839 0 117300 -2172.3842 -2172.3842 28.879914 9.2871762 6.1963577 71.156207 -2172.3842 0 117400 -2172.3842 -2172.3842 7.545392 15.877595 -16.274778 23.033358 -2172.3842 0 117500 -2172.3842 -2172.3842 0.27806012 -0.25260779 0.039152777 1.0476354 -2172.3842 0 117600 -2172.3842 -2172.3842 -0.052574729 -0.025701933 -0.023913383 -0.10810887 -2172.3842 0 117645 -2172.3842 -2172.3842 0.011471413 0.047290024 0.020384382 -0.033260167 -2172.3842 0 Loop time of 0.639683 on 1 procs for 371 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.38392236 -2172.3842299 -2172.3842299 Force two-norm initial, final = 1.63466 0.000233981 Force max component initial, final = 1.03678 0.000177027 Final line search alpha, max atom move = 1 0.000177027 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38231 | 0.38231 | 0.38231 | 0.0 | 59.77 Neigh | 0.18426 | 0.18426 | 0.18426 | 0.0 | 28.80 Comm | 0.02853 | 0.02853 | 0.02853 | 0.0 | 4.46 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.05 Other | | 0.04419 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48464 ave 48464 max 48464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48464 Ave neighs/atom = 417.793 Neighbor list builds = 214 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117645 -2172.439 -2172.439 -71.900633 252.04295 -277.33192 -190.41293 -2172.439 0 117700 -2172.4392 -2172.4392 -0.13431509 -9.6045053 2.5160448 6.6855152 -2172.4392 0 117800 -2172.4392 -2172.4392 -1.1432971 4.9881874 -1.4500703 -6.9680083 -2172.4392 0 117900 -2172.4392 -2172.4392 -0.25244389 -0.092868885 -0.12015897 -0.5443038 -2172.4392 0 118000 -2172.4392 -2172.4392 0.0055735738 0.0051502021 0.005410379 0.0061601403 -2172.4392 0 118100 -2172.4392 -2172.4392 -2.7897283e-07 -2.2957656e-06 -1.4170842e-06 2.8759313e-06 -2172.4392 0 118116 -2172.4392 -2172.4392 5.382723e-09 2.705666e-07 -2.4951025e-07 -4.9081792e-09 -2172.4392 0 Loop time of 0.736063 on 1 procs for 471 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 = -2172.43899449 -2172.43922786 -2172.43922786 Force two-norm initial, final = 1.5805 1.55102e-09 Force max component initial, final = 1.03822 1.01283e-09 Final line search alpha, max atom move = 1 1.01283e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48025 | 0.48025 | 0.48025 | 0.0 | 65.25 Neigh | 0.16864 | 0.16864 | 0.16864 | 0.0 | 22.91 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 4.29 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.06 Other | | 0.05506 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48480 ave 48480 max 48480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48480 Ave neighs/atom = 417.931 Neighbor list builds = 198 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118116 -2172.483 -2172.483 -57.451777 256.84503 -276.95583 -152.24453 -2172.483 0 118200 -2172.4832 -2172.4832 -3.4938063 -7.3799856 -10.072173 6.9707395 -2172.4832 0 118300 -2172.4832 -2172.4832 0.035687609 0.081123439 0.078435348 -0.052495961 -2172.4832 0 118344 -2172.4832 -2172.4832 0.04014262 0.053453424 0.075531642 -0.0085572052 -2172.4832 0 Loop time of 0.377988 on 1 procs for 228 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 = -2172.48302457 -2172.4831905 -2172.4831905 Force two-norm initial, final = 1.5291 0.000421661 Force max component initial, final = 1.03679 0.000282764 Final line search alpha, max atom move = 1 0.000282764 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23284 | 0.23284 | 0.23284 | 0.0 | 61.60 Neigh | 0.1017 | 0.1017 | 0.1017 | 0.0 | 26.90 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 4.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.05 Other | | 0.02695 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118344 -2172.5152 -2172.5152 -41.856604 261.36992 -275.78594 -111.15379 -2172.5152 0 118400 -2172.5153 -2172.5153 -0.21308297 -4.0879246 2.327294 1.1213817 -2172.5153 0 118500 -2172.5153 -2172.5153 0.22635944 0.4562431 -0.040990412 0.26382564 -2172.5153 0 118600 -2172.5153 -2172.5153 0.0077323265 0.0082280044 0.0097171505 0.0052518246 -2172.5153 0 118700 -2172.5153 -2172.5153 7.1171877e-06 6.6575416e-06 7.3475497e-06 7.3464718e-06 -2172.5153 0 118800 -2172.5153 -2172.5153 -2.3969652e-08 1.631632e-09 -2.8975737e-08 -4.4564852e-08 -2172.5153 0 118843 -2172.5153 -2172.5153 1.1953858e-08 6.5987178e-09 1.7275474e-08 1.1987382e-08 -2172.5153 0 Loop time of 0.678137 on 1 procs for 499 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 = -2172.51515979 -2172.5152696 -2172.5152696 Force two-norm initial, final = 1.4845 1.40097e-10 Force max component initial, final = 1.0324 6.46727e-11 Final line search alpha, max atom move = 1 6.46727e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 75.19 Neigh | 0.083185 | 0.083185 | 0.083185 | 0.0 | 12.27 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 3.93 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.05783 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48504 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 418.138 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118843 -2172.5346 -2172.5346 -25.290493 265.35415 -274.0516 -67.174026 -2172.5346 0 118900 -2172.5347 -2172.5347 1.3572646 -6.1903943 6.4498162 3.812372 -2172.5347 0 119000 -2172.5347 -2172.5347 -0.5964375 -0.19120296 -1.3198116 -0.2782979 -2172.5347 0 119100 -2172.5347 -2172.5347 -0.010376515 -0.028836658 -0.023922925 0.021630037 -2172.5347 0 119200 -2172.5347 -2172.5347 0.0027523716 -0.022188225 0.032261707 -0.0018163679 -2172.5347 0 119300 -2172.5347 -2172.5347 1.3467594e-05 2.0324726e-05 6.1145963e-06 1.396346e-05 -2172.5347 0 119400 -2172.5347 -2172.5347 7.3751033e-07 7.6008359e-06 -6.1634845e-06 7.7517958e-07 -2172.5347 0 119500 -2172.5347 -2172.5347 -3.3011645e-09 -8.9585989e-09 3.928428e-09 -4.8733226e-09 -2172.5347 0 119505 -2172.5347 -2172.5347 1.0038996e-08 9.5927081e-09 1.1857213e-08 8.6670657e-09 -2172.5347 0 Loop time of 0.959522 on 1 procs for 662 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 = -2172.53458506 -2172.53465425 -2172.53465425 Force two-norm initial, final = 1.45091 7.72284e-11 Force max component initial, final = 1.0259 4.43887e-11 Final line search alpha, max atom move = 1 4.43887e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69966 | 0.69966 | 0.69966 | 0.0 | 72.92 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 14.98 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 3.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.0774 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119505 -2172.5405 -2172.5405 -7.6929419 268.90489 -271.5194 -20.464318 -2172.5405 0 119600 -2172.5406 -2172.5406 -0.12294424 -0.028132493 -0.33452554 -0.0061746931 -2172.5406 0 119700 -2172.5406 -2172.5406 -0.0011494399 0.012854571 0.0076203406 -0.023923232 -2172.5406 0 119800 -2172.5406 -2172.5406 -4.2898366e-07 8.5225335e-07 3.0708174e-06 -5.2100218e-06 -2172.5406 0 119846 -2172.5406 -2172.5406 1.3137123e-05 1.8145734e-05 1.5892982e-05 5.372652e-06 -2172.5406 0 Loop time of 0.463919 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.540536 -2172.54058387 -2172.54058387 Force two-norm initial, final = 1.43266 9.2551e-08 Force max component initial, final = 1.01642 6.79242e-08 Final line search alpha, max atom move = 1 6.79242e-08 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37297 | 0.37297 | 0.37297 | 0.0 | 80.40 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 7.40 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 3.61 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.06 Other | | 0.03953 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48505 ave 48505 max 48505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48505 Ave neighs/atom = 418.147 Neighbor list builds = 40 Dangerous builds = 24 All done Total wall time: 0:02:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (7.24267 4.18156 198.025) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.6569 8.36312 10.2427 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 = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2130.9837 -2130.9837 51215.353 -4042.1312 -4042.1312 161730.32 -2130.9837 0 100 -2163.7277 -2163.7277 -528.85349 -38.19179 107.55212 -1655.9208 -2163.7277 0 200 -2164 -2164 -105.11487 43.734744 53.013643 -412.093 -2164 0 300 -2164.1066 -2164.1066 138.46468 868.96001 -477.64075 24.074789 -2164.1066 0 400 -2164.1199 -2164.1199 201.73985 284.24442 82.446016 238.52912 -2164.1199 0 500 -2164.1222 -2164.1222 -3.8538298 164.67141 12.988928 -189.22183 -2164.1222 0 600 -2164.1225 -2164.1225 -7.0373784 -44.177164 -18.527602 41.592631 -2164.1225 0 700 -2164.1226 -2164.1226 -4.940473 0.41250034 -12.424577 -2.8093425 -2164.1226 0 800 -2164.3747 -2164.3747 760.06696 -892.99213 -451.90041 3625.0934 -2164.3747 0 900 -2169.4324 -2169.4324 -323.65138 733.01439 -2002.6025 298.63395 -2169.4324 0 1000 -2170.6903 -2170.6903 117.19145 427.63152 7.9451402 -84.002293 -2170.6903 0 1100 -2171.0743 -2171.0743 -459.83393 -259.67745 -1593.7812 473.95684 -2171.0743 0 1200 -2171.5086 -2171.5086 -333.62012 -1204.8115 560.41835 -356.46723 -2171.5086 0 1300 -2171.7608 -2171.7608 731.37716 752.99228 701.71355 739.42566 -2171.7608 0 1400 -2171.8623 -2171.8623 300.04538 771.57834 71.992867 56.564938 -2171.8623 0 1500 -2171.943 -2171.943 -244.69489 -372.33021 -260.68245 -101.07202 -2171.943 0 1600 -2171.9587 -2171.9587 -88.323846 -1221.0552 429.4975 526.58621 -2171.9587 0 1700 -2171.9971 -2171.9971 16.45906 7.6449646 27.156861 14.575355 -2171.9971 0 1800 -2171.9975 -2171.9975 -12.272755 1.1562767 -87.923137 49.948596 -2171.9975 0 1900 -2171.9977 -2171.9977 -21.228275 -34.646832 -14.70353 -14.334464 -2171.9977 0 2000 -2171.9984 -2171.9984 1.4628153 0.90306267 2.4162647 1.0691184 -2171.9984 0 2100 -2171.9985 -2171.9985 -48.077635 -13.133916 -74.272017 -56.826972 -2171.9985 0 2200 -2171.9985 -2171.9985 -0.32659136 4.9407285 -0.2804161 -5.6400865 -2171.9985 0 2300 -2171.9986 -2171.9986 -0.28709795 0.03576024 1.6801174 -2.5771715 -2171.9986 0 2400 -2171.9986 -2171.9986 0.17601821 -0.34557498 0.59970442 0.2739252 -2171.9986 0 2500 -2171.9987 -2171.9987 -1.9617385 0.44111328 -4.7179128 -1.6084161 -2171.9987 0 2600 -2171.9987 -2171.9987 0.30298238 0.46525264 1.0060163 -0.56232182 -2171.9987 0 2700 -2171.9987 -2171.9987 -0.14049456 0.034559624 -0.244349 -0.21169431 -2171.9987 0 2800 -2171.9987 -2171.9987 0.0045254414 0.81445188 -0.59642906 -0.20444649 -2171.9987 0 2900 -2171.9987 -2171.9987 -0.27044703 -0.62239167 0.73762347 -0.9265729 -2171.9987 0 3000 -2171.9987 -2171.9987 -0.1079889 -0.59223248 -0.1287455 0.39701127 -2171.9987 0 3083 -2171.9987 -2171.9987 0.075468244 0.16644656 -0.018933575 0.078891745 -2171.9987 0 Loop time of 5.73226 on 1 procs for 3083 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 = -2130.9837279 -2171.9986544 -2171.9986544 Force two-norm initial, final = 631.15 0.000874195 Force max component initial, final = 605.395 0.000624532 Final line search alpha, max atom move = 1 0.000624532 Iterations, force evaluations = 3083 6161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1002 | 3.1002 | 3.1002 | 0.0 | 54.08 Neigh | 1.991 | 1.991 | 1.991 | 0.0 | 34.73 Comm | 0.27302 | 0.27302 | 0.27302 | 0.0 | 4.76 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3674 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 2408 Dangerous builds = 1668 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083 -2130.7418 -2130.7418 50954.671 10629.119 -18285.89 160520.79 -2130.7418 0 3100 -2161.0484 -2161.0484 1346.3064 25.624479 -7363.4693 11376.764 -2161.0484 0 3200 -2163.1814 -2163.1814 -505.70523 -452.88022 -363.25842 -700.97704 -2163.1814 0 3300 -2163.3469 -2163.3469 -102.12998 -119.96555 -719.09744 532.67306 -2163.3469 0 3400 -2163.5718 -2163.5718 -696.35326 1096.4499 -997.89472 -2187.615 -2163.5718 0 3500 -2169.4743 -2169.4743 -3693.3942 -4912.1721 -4418.2169 -1749.7935 -2169.4743 0 3600 -2171.021 -2171.021 -41.459151 4277.6466 -3891.8046 -510.21948 -2171.021 0 3700 -2171.7906 -2171.7906 71.219578 134.76761 -11.112144 90.003265 -2171.7906 0 3800 -2171.8633 -2171.8633 536.98102 1232.9204 730.58403 -352.56132 -2171.8633 0 3900 -2172.3488 -2172.3488 -86.206488 52.904396 -229.96924 -81.554617 -2172.3488 0 4000 -2172.4025 -2172.4025 59.547729 -214.88113 -211.32742 604.85174 -2172.4025 0 4100 -2172.4367 -2172.4367 -31.230091 24.949063 21.361357 -140.00069 -2172.4367 0 4200 -2172.4658 -2172.4658 47.175986 -25.764744 39.742276 127.55043 -2172.4658 0 4300 -2172.4745 -2172.4745 -66.242848 -34.162583 -273.19473 108.62877 -2172.4745 0 4400 -2172.478 -2172.478 35.501155 180.46915 -155.6833 81.717626 -2172.478 0 4500 -2172.4873 -2172.4873 -183.30127 67.727641 -542.47059 -75.16087 -2172.4873 0 4600 -2172.4888 -2172.4888 26.333642 23.419568 -8.5480577 64.129415 -2172.4888 0 4700 -2172.4889 -2172.4889 17.871403 16.725397 21.886664 15.002148 -2172.4889 0 4800 -2172.4891 -2172.4891 3.6992937 -12.521028 12.751664 10.867245 -2172.4891 0 4900 -2172.4892 -2172.4892 0.90160305 -0.95898515 -1.182516 4.8463103 -2172.4892 0 5000 -2172.4893 -2172.4893 1.5324312 3.2534588 9.6947142 -8.3508795 -2172.4893 0 5100 -2172.4893 -2172.4893 0.1466353 3.8067441 -0.76143916 -2.605399 -2172.4893 0 5200 -2172.4893 -2172.4893 -0.65095328 -0.10619861 -0.73567157 -1.1109896 -2172.4893 0 5300 -2172.4893 -2172.4893 1.5786373 2.3342661 1.0986282 1.3030175 -2172.4893 0 5400 -2172.4893 -2172.4893 -0.40717856 -0.71642249 -0.27339681 -0.23171639 -2172.4893 0 5500 -2172.4893 -2172.4893 0.30117208 0.57124268 -0.29404543 0.62631898 -2172.4893 0 5600 -2172.4893 -2172.4893 -0.090350669 -0.090050473 -0.12592257 -0.055078965 -2172.4893 0 5700 -2172.4893 -2172.4893 0.17869963 0.10880904 -0.64540679 1.0726966 -2172.4893 0 5800 -2172.4893 -2172.4893 -2.5016442 -2.0980477 -1.9382003 -3.4686846 -2172.4893 0 5900 -2172.4893 -2172.4893 -0.088443083 -0.083733851 0.0522833 -0.2338787 -2172.4893 0 6000 -2172.4893 -2172.4893 -0.019537157 0.066559544 -0.023884701 -0.10128631 -2172.4893 0 6100 -2172.4893 -2172.4893 0.018580311 0.037279234 0.094520059 -0.076058361 -2172.4893 0 6200 -2172.4893 -2172.4893 0.015848278 0.010095463 0.060506215 -0.023056843 -2172.4893 0 6300 -2172.4893 -2172.4893 0.0020145678 0.003070296 0.0010965823 0.0018768251 -2172.4893 0 6381 -2172.4893 -2172.4893 -0.00026990263 -0.00058366982 0.00017459002 -0.0004006281 -2172.4893 0 Loop time of 5.69107 on 1 procs for 3298 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 = -2130.74177601 -2172.48927518 -2172.48927518 Force two-norm initial, final = 630.806 6.44659e-06 Force max component initial, final = 600.951 2.17995e-06 Final line search alpha, max atom move = 1 2.17995e-06 Iterations, force evaluations = 3298 6591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3597 | 3.3597 | 3.3597 | 0.0 | 59.04 Neigh | 1.6822 | 1.6822 | 1.6822 | 0.0 | 29.56 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 4.53 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3907 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 2032 Dangerous builds = 1423 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -2167.4985 -2167.4985 6773.5402 -7889.9363 10678.205 17532.352 -2167.4985 0 6400 -2168.5087 -2168.5087 378.50036 1769.7658 548.00889 -1182.2736 -2168.5087 0 6500 -2168.6504 -2168.6504 -12.241952 -3.5034159 2.4253445 -35.647785 -2168.6504 0 6600 -2168.6638 -2168.6638 26.724029 25.423823 -8.2397563 62.988021 -2168.6638 0 6700 -2168.6643 -2168.6643 9.6318454 28.201487 19.918737 -19.224688 -2168.6643 0 6800 -2168.6644 -2168.6644 10.719908 8.2377803 25.298576 -1.3766333 -2168.6644 0 6900 -2168.6644 -2168.6644 -0.030551949 0.74392078 -0.96554242 0.1299658 -2168.6644 0 7000 -2168.6644 -2168.6644 0.09900726 -0.61606511 -0.21283939 1.1259263 -2168.6644 0 7100 -2168.6644 -2168.6644 0.12880753 0.16038498 0.1035697 0.12246793 -2168.6644 0 7200 -2168.6644 -2168.6644 -0.0069457315 0.0039200878 -0.014164478 -0.010592804 -2168.6644 0 7300 -2168.6644 -2168.6644 -0.0049071394 0.018079734 -0.027244108 -0.0055570435 -2168.6644 0 7400 -2168.6644 -2168.6644 -0.016978739 -0.012310736 -0.013075543 -0.02554994 -2168.6644 0 7500 -2168.6644 -2168.6644 0.00017508423 0.0012308521 0.0015969101 -0.0023025095 -2168.6644 0 7600 -2168.6644 -2168.6644 5.5828662e-05 5.4666664e-05 4.2435863e-05 7.038346e-05 -2168.6644 0 7700 -2168.6644 -2168.6644 -2.3798011e-08 1.8855132e-08 1.2814568e-08 -1.0306373e-07 -2168.6644 0 7705 -2168.6644 -2168.6644 -1.1335218e-06 -7.631255e-07 -1.6279085e-07 -2.4746491e-06 -2168.6644 0 Loop time of 2.01483 on 1 procs for 1324 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 = -2167.49850224 -2168.66443218 -2168.66443218 Force two-norm initial, final = 83.416 9.73856e-09 Force max component initial, final = 65.6288 9.26098e-09 Final line search alpha, max atom move = 1 9.26098e-09 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 67.28 Neigh | 0.41569 | 0.41569 | 0.41569 | 0.0 | 20.63 Comm | 0.086523 | 0.086523 | 0.086523 | 0.0 | 4.29 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1555 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 494 Dangerous builds = 363 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7705 -2168.6629 -2168.6629 2.4861492 -1.7612913 2.6547213 6.5650177 -2168.6629 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 7705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7705 -2168.6629 -2168.6629 2.4861492 -1.7612913 2.6547213 6.5650177 -2168.6629 0 7800 -2168.6629 -2168.6629 -0.015379566 0.15817605 -0.0703497 -0.13396505 -2168.6629 0 7900 -2168.6629 -2168.6629 -0.042942103 -0.082066385 -0.026703379 -0.020056546 -2168.6629 0 8000 -2168.6629 -2168.6629 0.001828606 0.002158651 -0.0026813561 0.0060085231 -2168.6629 0 8100 -2168.6629 -2168.6629 -1.7807272e-05 2.5974985e-05 -8.3814138e-05 4.4173365e-06 -2168.6629 0 8200 -2168.6629 -2168.6629 -4.3127639e-07 8.5402956e-08 -8.5400763e-07 -5.252245e-07 -2168.6629 0 8300 -2168.6629 -2168.6629 4.1923055e-08 1.7975623e-08 7.0841292e-08 3.6952251e-08 -2168.6629 0 8352 -2168.6629 -2168.6629 -1.9331595e-08 -1.4539773e-08 -3.486944e-08 -8.5855729e-09 -2168.6629 0 Loop time of 0.767166 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66288099 -2168.66288122 -2168.66288122 Force two-norm initial, final = 0.0278418 2.54269e-10 Force max component initial, final = 0.024604 1.30682e-10 Final line search alpha, max atom move = 1 1.30682e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66139 | 0.66139 | 0.66139 | 0.0 | 86.21 Neigh | 0.0033362 | 0.0033362 | 0.0033362 | 0.0 | 0.43 Comm | 0.027718 | 0.027718 | 0.027718 | 0.0 | 3.61 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.07 Other | | 0.07406 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8352 -2168.6626 -2168.6626 0.7001986 -0.54514807 0.81505555 1.8306883 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 8352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8352 -2168.6626 -2168.6626 0.7001986 -0.54514807 0.81505555 1.8306883 -2168.6626 0 8400 -2168.6626 -2168.6626 -0.0037550278 -0.016961307 0.008380753 -0.0026845292 -2168.6626 0 8500 -2168.6626 -2168.6626 -0.015839869 -0.026482799 0.00066960693 -0.021706414 -2168.6626 0 8600 -2168.6626 -2168.6626 -0.0050899201 0.001951873 -0.012824534 -0.0043970991 -2168.6626 0 8662 -2168.6626 -2168.6626 -0.0013872104 -0.010558095 0.0068089299 -0.0004124667 -2168.6626 0 Loop time of 0.369215 on 1 procs for 310 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 = -2168.66262242 -2168.66262244 -2168.66262244 Force two-norm initial, final = 0.00796199 5.14071e-05 Force max component initial, final = 0.00686095 3.95691e-05 Final line search alpha, max atom move = 1 3.95691e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31661 | 0.31661 | 0.31661 | 0.0 | 85.75 Neigh | 0.0033581 | 0.0033581 | 0.0033581 | 0.0 | 0.91 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 3.62 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.08 Other | | 0.03555 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8662 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8662 -2168.6637 -2168.6637 -1.0871301 0.66009009 -1.0174636 -2.9040166 -2168.6637 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 8662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8662 -2168.6637 -2168.6637 -1.0871301 0.66009009 -1.0174636 -2.9040166 -2168.6637 0 8700 -2168.6637 -2168.6637 -0.011178141 -0.0063552442 -0.0064199152 -0.020759264 -2168.6637 0 8753 -2168.6637 -2168.6637 -0.0020040935 -0.0026376182 -0.0012265107 -0.0021481515 -2168.6637 0 Loop time of 0.111226 on 1 procs for 91 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 = -2168.66365597 -2168.66365601 -2168.66365601 Force two-norm initial, final = 0.0119418 1.77384e-05 Force max component initial, final = 0.0108835 9.88512e-06 Final line search alpha, max atom move = 1 9.88512e-06 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094657 | 0.094657 | 0.094657 | 0.0 | 85.10 Neigh | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 1.51 Comm | 0.0039916 | 0.0039916 | 0.0039916 | 0.0 | 3.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.07 Other | | 0.0108 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8753 -2168.663 -2168.663 0.76415125 -0.48997203 0.74087779 2.041548 -2168.663 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 8753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8753 -2168.663 -2168.663 0.76415125 -0.48997203 0.74087779 2.041548 -2168.663 0 8800 -2168.663 -2168.663 0.07293935 0.049747274 -0.010809256 0.17988003 -2168.663 0 8900 -2168.663 -2168.663 0.0043713436 -0.00085229053 0.0024158548 0.011550467 -2168.663 0 8902 -2168.663 -2168.663 0.0098140132 0.01906426 0.01269719 -0.0023194105 -2168.663 0 Loop time of 0.180045 on 1 procs for 149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66297767 -2168.66297768 -2168.66297768 Force two-norm initial, final = 0.00845719 9.10496e-05 Force max component initial, final = 0.0076512 7.1448e-05 Final line search alpha, max atom move = 1 7.1448e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15289 | 0.15289 | 0.15289 | 0.0 | 84.92 Neigh | 0.0033581 | 0.0033581 | 0.0033581 | 0.0 | 1.87 Comm | 0.0065391 | 0.0065391 | 0.0065391 | 0.0 | 3.63 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.08 Other | | 0.01708 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8902 -2168.6626 -2168.6626 0.32946715 -0.16430331 0.29493992 0.85776484 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 8902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8902 -2168.6626 -2168.6626 0.32946715 -0.16430331 0.29493992 0.85776484 -2168.6626 0 9000 -2168.6626 -2168.6626 -1.3020192e-05 4.7963242e-05 -0.00054128383 0.00045426001 -2168.6626 0 9009 -2168.6626 -2168.6626 0.00021124592 6.9146381e-05 9.6258572e-05 0.0004683328 -2168.6626 0 Loop time of 0.126517 on 1 procs for 107 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 = -2168.66262244 -2168.66262244 -2168.66262244 Force two-norm initial, final = 0.00349147 3.72219e-06 Force max component initial, final = 0.00321468 1.75519e-06 Final line search alpha, max atom move = 1 1.75519e-06 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1097 | 0.1097 | 0.1097 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044966 | 0.0044966 | 0.0044966 | 0.0 | 3.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.08 Other | | 0.0122 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9009 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009 -2168.6626 -2168.6626 -0.1266325 0.1206519 -0.17749459 -0.32305481 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009 -2168.6626 -2168.6626 -0.1266325 0.1206519 -0.17749459 -0.32305481 -2168.6626 0 9056 -2168.6626 -2168.6626 -0.0092820014 -0.030754327 0.0015037613 0.0014045614 -2168.6626 0 Loop time of 0.0557601 on 1 procs for 47 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66259029 -2168.66259029 -2168.66259029 Force two-norm initial, final = 0.00150684 0.000125665 Force max component initial, final = 0.00121073 0.000115259 Final line search alpha, max atom move = 1 0.000115259 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048359 | 0.048359 | 0.048359 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001996 | 0.001996 | 0.001996 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.005373 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9056 -2168.6629 -2168.6629 -0.58258594 0.39377435 -0.63589691 -1.5056353 -2168.6629 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9056 -2168.6629 -2168.6629 -0.58258594 0.39377435 -0.63589691 -1.5056353 -2168.6629 0 9100 -2168.6629 -2168.6629 0.19834415 0.18923367 0.37912588 0.026672918 -2168.6629 0 9200 -2168.6629 -2168.6629 0.022010683 -0.035919657 0.037038158 0.064913549 -2168.6629 0 9215 -2168.6629 -2168.6629 0.013859916 0.013127535 0.015875891 0.012576322 -2168.6629 0 Loop time of 0.189508 on 1 procs for 159 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 = -2168.66288121 -2168.66288122 -2168.66288122 Force two-norm initial, final = 0.00643599 0.000101534 Force max component initial, final = 0.00564274 5.94988e-05 Final line search alpha, max atom move = 1 5.94988e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16256 | 0.16256 | 0.16256 | 0.0 | 85.78 Neigh | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.90 Comm | 0.0067759 | 0.0067759 | 0.0067759 | 0.0 | 3.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.08 Other | | 0.01828 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9215 -2168.6627 -2168.6627 0.35633458 -0.23714421 0.39207403 0.91407393 -2168.6627 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9215 -2168.6627 -2168.6627 0.35633458 -0.23714421 0.39207403 0.91407393 -2168.6627 0 9300 -2168.6627 -2168.6627 0.0037108094 -0.00238567 0.0023881093 0.011129989 -2168.6627 0 9400 -2168.6627 -2168.6627 -1.8136144e-06 7.992025e-06 -9.04965e-06 -4.3832183e-06 -2168.6627 0 9500 -2168.6627 -2168.6627 -6.591045e-09 9.3084833e-10 -7.8992947e-09 -1.2804689e-08 -2168.6627 0 9522 -2168.6627 -2168.6627 -7.5508786e-08 -1.9184715e-09 -9.4835865e-08 -1.2977202e-07 -2168.6627 0 Loop time of 0.390557 on 1 procs for 307 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 = -2168.66269537 -2168.66269537 -2168.66269537 Force two-norm initial, final = 0.0039063 6.09659e-10 Force max component initial, final = 0.00342572 4.86353e-10 Final line search alpha, max atom move = 1 4.86353e-10 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34194 | 0.34194 | 0.34194 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.07 Other | | 0.03527 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -2168.6626 -2168.6626 0.23085686 -0.17427751 0.26123644 0.60561166 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9522 -2168.6626 -2168.6626 0.23085686 -0.17427751 0.26123644 0.60561166 -2168.6626 0 9600 -2168.6626 -2168.6626 0.00013295803 0.00049586027 0.00016885869 -0.00026584485 -2168.6626 0 9700 -2168.6626 -2168.6626 1.416343e-05 0.00010823466 1.7091881e-06 -6.7453558e-05 -2168.6626 0 9715 -2168.6626 -2168.6626 -4.6567562e-06 -4.7405339e-06 -4.6054802e-06 -4.6242545e-06 -2168.6626 0 Loop time of 0.228435 on 1 procs for 193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66259029 -2168.66259029 -2168.66259029 Force two-norm initial, final = 0.00261105 3.95686e-08 Force max component initial, final = 0.00226968 1.77663e-08 Final line search alpha, max atom move = 1 1.77663e-08 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19793 | 0.19793 | 0.19793 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081697 | 0.0081697 | 0.0081697 | 0.0 | 3.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.07 Other | | 0.02215 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9715 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -2168.6626 -2168.6626 0.11923049 -0.098291285 0.14627189 0.30971088 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9715 -2168.6626 -2168.6626 0.11923049 -0.098291285 0.14627189 0.30971088 -2168.6626 0 9800 -2168.6626 -2168.6626 -0.00023236929 -0.0033652385 0.0020406955 0.00062743513 -2168.6626 0 9894 -2168.6626 -2168.6626 -0.00019265869 -0.0003858629 9.1946268e-05 -0.00028405944 -2168.6626 0 Loop time of 0.211063 on 1 procs for 179 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 = -2168.66256598 -2168.66256598 -2168.66256598 Force two-norm initial, final = 0.00137074 1.90046e-06 Force max component initial, final = 0.00116072 1.44612e-06 Final line search alpha, max atom move = 1 1.44612e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18282 | 0.18282 | 0.18282 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007627 | 0.007627 | 0.007627 | 0.0 | 3.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.07 Other | | 0.02046 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9894 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9894 -2168.6626 -2168.6626 0.0074185329 -0.022683905 0.031409603 0.013529901 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9894 -2168.6626 -2168.6626 0.0074185329 -0.022683905 0.031409603 0.013529901 -2168.6626 0 9900 -2168.6626 -2168.6626 0.0039265738 0.025594444 -0.014075983 0.00026126016 -2168.6626 0 9991 -2168.6626 -2168.6626 -4.3644549e-05 -5.5975851e-05 -7.1732039e-05 -3.2257571e-06 -2168.6626 0 Loop time of 0.114587 on 1 procs for 97 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66262244 -2168.66262244 -2168.66262244 Force two-norm initial, final = 0.000178008 4.26885e-07 Force max component initial, final = 0.000117715 2.68833e-07 Final line search alpha, max atom move = 1 2.68833e-07 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099265 | 0.099265 | 0.099265 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041339 | 0.0041339 | 0.0041339 | 0.0 | 3.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.08 Other | | 0.01108 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9991 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -2168.6626 -2168.6626 0.010103809 0.0015946106 -0.0013607759 0.030077593 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 9991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9991 -2168.6626 -2168.6626 0.010103809 0.0015946106 -0.0013607759 0.030077593 -2168.6626 0 10000 -2168.6626 -2168.6626 -8.506758e-05 -0.00044021058 0.00016871539 1.6292455e-05 -2168.6626 0 10100 -2168.6626 -2168.6626 4.6185169e-07 1.1940073e-06 1.6983036e-06 -1.5067559e-06 -2168.6626 0 10128 -2168.6626 -2168.6626 -1.6261047e-08 -1.013595e-08 -1.7712191e-08 -2.0935001e-08 -2168.6626 0 Loop time of 0.162037 on 1 procs for 137 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66258412 -2168.66258412 -2168.66258412 Force two-norm initial, final = 0.000114634 2.04039e-10 Force max component initial, final = 0.000112723 7.84591e-11 Final line search alpha, max atom move = 1 7.84591e-11 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14019 | 0.14019 | 0.14019 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058575 | 0.0058575 | 0.0058575 | 0.0 | 3.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.08 Other | | 0.01582 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10128 -2168.6626 -2168.6626 -0.01775853 0.020647367 -0.030028447 -0.043894511 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 10128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10128 -2168.6626 -2168.6626 -0.01775853 0.020647367 -0.030028447 -0.043894511 -2168.6626 0 10200 -2168.6626 -2168.6626 -4.740621e-06 2.7375065e-06 1.0015964e-07 -1.7059529e-05 -2168.6626 0 10300 -2168.6626 -2168.6626 -2.3067135e-07 4.2011997e-08 -4.784956e-07 -2.5553046e-07 -2168.6626 0 10361 -2168.6626 -2168.6626 4.6145706e-09 4.3204236e-08 -1.3200049e-08 -1.6160475e-08 -2168.6626 0 Loop time of 0.276284 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66256598 -2168.66256598 -2168.66256598 Force two-norm initial, final = 0.000225578 2.01004e-10 Force max component initial, final = 0.000164505 1.61919e-10 Final line search alpha, max atom move = 1 1.61919e-10 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23923 | 0.23923 | 0.23923 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099308 | 0.0099308 | 0.0099308 | 0.0 | 3.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.08 Other | | 0.02687 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10361 -2168.6626 -2168.6626 -0.045664179 0.039644285 -0.058767703 -0.11786912 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 10361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10361 -2168.6626 -2168.6626 -0.045664179 0.039644285 -0.058767703 -0.11786912 -2168.6626 0 10400 -2168.6626 -2168.6626 0.011954798 0.0094448762 0.016102707 0.010316811 -2168.6626 0 10500 -2168.6626 -2168.6626 4.0899924e-06 5.1424396e-06 1.033368e-05 -3.2061427e-06 -2168.6626 0 10600 -2168.6626 -2168.6626 1.0827838e-05 2.1137415e-05 8.3011313e-07 1.0515984e-05 -2168.6626 0 10647 -2168.6626 -2168.6626 -7.0383367e-09 7.2720764e-08 -3.953342e-08 -5.4302354e-08 -2168.6626 0 Loop time of 0.338371 on 1 procs for 286 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 = -2168.66256804 -2168.66256804 -2168.66256804 Force two-norm initial, final = 0.000530869 1.26048e-09 Force max component initial, final = 0.000441744 2.72539e-10 Final line search alpha, max atom move = 1 2.72539e-10 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29282 | 0.29282 | 0.29282 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.65 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.08 Other | | 0.0329 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10647 -2168.6626 -2168.6626 0.026320424 -0.02219677 0.032976402 0.068181639 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 10647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10647 -2168.6626 -2168.6626 0.026320424 -0.02219677 0.032976402 0.068181639 -2168.6626 0 10700 -2168.6626 -2168.6626 1.3893678e-05 0.00080822261 0.00064492147 -0.001411463 -2168.6626 0 10800 -2168.6626 -2168.6626 -6.8167804e-08 -1.2433147e-07 8.5062093e-08 -1.6523403e-07 -2168.6626 0 10870 -2168.6626 -2168.6626 9.9598494e-08 -6.7809762e-08 6.0031736e-08 3.0657351e-07 -2168.6626 0 Loop time of 0.26294 on 1 procs for 223 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 = -2168.66256449 -2168.66256449 -2168.66256449 Force two-norm initial, final = 0.000304033 1.20832e-09 Force max component initial, final = 0.000255527 1.14896e-09 Final line search alpha, max atom move = 1 1.14896e-09 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22783 | 0.22783 | 0.22783 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 3.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.08 Other | | 0.02547 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10870 -2168.6626 -2168.6626 0.019344103 -0.01744764 0.025791629 0.049688319 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 10870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10870 -2168.6626 -2168.6626 0.019344103 -0.01744764 0.025791629 0.049688319 -2168.6626 0 10871 -2168.6626 -2168.6626 -0.011802358 -0.020255524 -0.0070776135 -0.0080739365 -2168.6626 0 Loop time of 0.00174403 on 1 procs for 1 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66256598 -2168.66256598 -2168.66256598 Force two-norm initial, final = 0.000226925 0.000102592 Force max component initial, final = 0.000186219 7.59126e-05 Final line search alpha, max atom move = 1 7.59126e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.05 Other | | 0.0001326 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -2168.6626 -2168.6626 -0.020602311 -0.012125389 -0.0190753 -0.030606246 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 10871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -2168.6626 -2168.6626 -0.020602311 -0.012125389 -0.0190753 -0.030606246 -2168.6626 0 10900 -2168.6626 -2168.6626 8.1597938e-05 0.00016721974 -3.0674147e-05 0.00010824822 -2168.6626 0 11000 -2168.6626 -2168.6626 2.7704202e-06 -1.1700354e-05 1.2325775e-05 7.6858391e-06 -2168.6626 0 11095 -2168.6626 -2168.6626 2.6286593e-08 4.8226641e-08 1.0569693e-07 -7.5063792e-08 -2168.6626 0 Loop time of 0.263987 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6625646 -2168.6625646 -2168.6625646 Force two-norm initial, final = 0.000145615 5.21206e-10 Force max component initial, final = 0.000114704 3.96125e-10 Final line search alpha, max atom move = 1 3.96125e-10 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22862 | 0.22862 | 0.22862 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095301 | 0.0095301 | 0.0095301 | 0.0 | 3.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.07 Other | | 0.02561 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11095 -2168.6626 -2168.6626 -0.010544003 0.0093174725 -0.013793752 -0.02715573 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 11095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11095 -2168.6626 -2168.6626 -0.010544003 0.0093174725 -0.013793752 -0.02715573 -2168.6626 0 11100 -2168.6626 -2168.6626 0.00051283851 0.00066855286 0.00055313165 0.00031683104 -2168.6626 0 11200 -2168.6626 -2168.6626 3.976892e-05 9.1044651e-06 1.6015114e-05 9.418718e-05 -2168.6626 0 11300 -2168.6626 -2168.6626 5.1996365e-09 1.724043e-08 -2.2654624e-10 -1.4149747e-09 -2168.6626 0 11306 -2168.6626 -2168.6626 -3.2039872e-09 -1.5495806e-08 3.7529863e-09 2.1308587e-09 -2168.6626 0 Loop time of 0.251571 on 1 procs for 211 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 = -2168.66256449 -2168.66256449 -2168.66256449 Force two-norm initial, final = 0.000123083 8.20001e-11 Force max component initial, final = 0.000101773 5.80744e-11 Final line search alpha, max atom move = 1 5.80744e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21797 | 0.21797 | 0.21797 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090141 | 0.0090141 | 0.0090141 | 0.0 | 3.58 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.07 Other | | 0.02437 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11306 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11306 -2168.6626 -2168.6626 -0.012288133 0.010504721 -0.015590063 -0.031779056 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 11306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11306 -2168.6626 -2168.6626 -0.012288133 0.010504721 -0.015590063 -0.031779056 -2168.6626 0 11400 -2168.6626 -2168.6626 -2.7114567e-05 -2.5135734e-05 -1.980715e-05 -3.6400818e-05 -2168.6626 0 11498 -2168.6626 -2168.6626 -4.2378337e-09 -7.0898261e-09 5.8066352e-09 -1.143031e-08 -2168.6626 0 Loop time of 0.227545 on 1 procs for 192 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 = -2168.66256563 -2168.66256563 -2168.66256563 Force two-norm initial, final = 0.000142363 1.00148e-10 Force max component initial, final = 0.0001191 4.28379e-11 Final line search alpha, max atom move = 1 4.28379e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19729 | 0.19729 | 0.19729 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081017 | 0.0081017 | 0.0081017 | 0.0 | 3.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.07 Other | | 0.02196 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -2168.6626 -2168.6626 0.0063620818 -0.005400796 0.0080195768 0.016467465 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 11498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -2168.6626 -2168.6626 0.0063620818 -0.005400796 0.0080195768 0.016467465 -2168.6626 0 11500 -2168.6626 -2168.6626 0.0011447765 0.0029542217 0.0015072146 -0.0010271067 -2168.6626 0 11600 -2168.6626 -2168.6626 5.3250486e-07 1.9087515e-06 1.7684586e-08 -3.2892147e-07 -2168.6626 0 11700 -2168.6626 -2168.6626 4.5317738e-08 4.5857623e-08 6.9434227e-08 2.0661365e-08 -2168.6626 0 11710 -2168.6626 -2168.6626 5.1925668e-08 3.7313498e-08 8.5736619e-08 3.2726889e-08 -2168.6626 0 Loop time of 0.250778 on 1 procs for 212 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 = -2168.6625649 -2168.6625649 -2168.6625649 Force two-norm initial, final = 7.35943e-05 4.06735e-10 Force max component initial, final = 6.17159e-05 3.21319e-10 Final line search alpha, max atom move = 1 3.21319e-10 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21743 | 0.21743 | 0.21743 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 3.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.08 Other | | 0.02413 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11710 -2168.6626 -2168.6626 0.0059261129 -0.0051039226 0.0075706041 0.015311657 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11710 -2168.6626 -2168.6626 0.0059261129 -0.0051039226 0.0075706041 0.015311657 -2168.6626 0 11800 -2168.6626 -2168.6626 -1.6585093e-05 -2.7066366e-05 4.0674741e-07 -2.3095661e-05 -2168.6626 0 11802 -2168.6626 -2168.6626 -5.2013061e-06 7.2414884e-06 -2.8625205e-05 5.7797986e-06 -2168.6626 0 Loop time of 0.108841 on 1 procs for 92 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 = -2168.66256449 -2168.66256449 -2168.66256449 Force two-norm initial, final = 6.87697e-05 1.32035e-07 Force max component initial, final = 5.73842e-05 1.0728e-07 Final line search alpha, max atom move = 1 1.0728e-07 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094331 | 0.094331 | 0.094331 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039155 | 0.0039155 | 0.0039155 | 0.0 | 3.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.08 Other | | 0.01049 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11802 -2168.6626 -2168.6626 0.0054848337 -0.0047998896 0.0070928393 0.014161552 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 11802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11802 -2168.6626 -2168.6626 0.0054848337 -0.0047998896 0.0070928393 0.014161552 -2168.6626 0 11900 -2168.6626 -2168.6626 -3.8540909e-08 6.5751336e-07 5.0438822e-07 -1.2775243e-06 -2168.6626 0 11942 -2168.6626 -2168.6626 4.2983306e-08 4.1455981e-08 4.4415849e-08 4.3078086e-08 -2168.6626 0 Loop time of 0.165375 on 1 procs for 140 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 = -2168.66256439 -2168.66256439 -2168.66256439 Force two-norm initial, final = 6.39245e-05 5.38183e-10 Force max component initial, final = 5.30739e-05 1.66459e-10 Final line search alpha, max atom move = 1 1.66459e-10 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14336 | 0.14336 | 0.14336 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058508 | 0.0058508 | 0.0058508 | 0.0 | 3.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.07 Other | | 0.01602 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11942 -2168.6626 -2168.6626 0.0050540513 -0.0045102614 0.0066724552 0.01299996 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 11942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11942 -2168.6626 -2168.6626 0.0050540513 -0.0045102614 0.0066724552 0.01299996 -2168.6626 0 12000 -2168.6626 -2168.6626 4.7072358e-07 1.0823181e-06 8.5210266e-07 -5.2224998e-07 -2168.6626 0 Loop time of 0.0698631 on 1 procs for 58 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 = -2168.6625646 -2168.6625646 -2168.6625646 Force two-norm initial, final = 5.91354e-05 4.85114e-08 Force max component initial, final = 4.87206e-05 1.36713e-08 Final line search alpha, max atom move = 1 1.36713e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060551 | 0.060551 | 0.060551 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024841 | 0.0024841 | 0.0024841 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.006782 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12000 -2168.6626 -2168.6626 -0.0024720288 0.002219129 -0.00327922 -0.0063559953 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 12000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12000 -2168.6626 -2168.6626 -0.0024720288 0.002219129 -0.00327922 -0.0063559953 -2168.6626 0 12100 -2168.6626 -2168.6626 -3.8441987e-08 2.7033051e-07 1.5610374e-07 -5.4176021e-07 -2168.6626 0 12191 -2168.6626 -2168.6626 5.6741767e-10 4.3996312e-09 -7.2071946e-09 4.5098164e-09 -2168.6626 0 Loop time of 0.226346 on 1 procs for 191 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 = -2168.66256446 -2168.66256446 -2168.66256446 Force two-norm initial, final = 2.89674e-05 8.8249e-11 Force max component initial, final = 2.38207e-05 2.70107e-11 Final line search alpha, max atom move = 1 2.70107e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19604 | 0.19604 | 0.19604 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081019 | 0.0081019 | 0.0081019 | 0.0 | 3.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.08 Other | | 0.02201 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12191 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12191 -2168.6626 -2168.6626 -0.0025815051 0.0022922583 -0.0033923418 -0.0066444318 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 12191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12191 -2168.6626 -2168.6626 -0.0025815051 0.0022922583 -0.0033923418 -0.0066444318 -2168.6626 0 12200 -2168.6626 -2168.6626 0.0018544305 0.0022752319 0.001324973 0.0019630866 -2168.6626 0 12300 -2168.6626 -2168.6626 1.9732788e-08 9.8358617e-08 -4.4575357e-07 4.0659331e-07 -2168.6626 0 12323 -2168.6626 -2168.6626 -5.8020033e-07 -5.5250806e-07 -5.5592897e-07 -6.3216396e-07 -2168.6626 0 Loop time of 0.155908 on 1 procs for 132 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66256439 -2168.66256439 -2168.66256439 Force two-norm initial, final = 3.01691e-05 3.78011e-09 Force max component initial, final = 2.49016e-05 2.36919e-09 Final line search alpha, max atom move = 1 2.36919e-09 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.135 | 0.135 | 0.135 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 3.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.07 Other | | 0.01519 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12323 -2168.6626 -2168.6626 -0.0026910927 0.0023659084 -0.0035051545 -0.0069340321 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 12323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12323 -2168.6626 -2168.6626 -0.0026910927 0.0023659084 -0.0035051545 -0.0069340321 -2168.6626 0 12400 -2168.6626 -2168.6626 3.5218679e-06 1.8750247e-05 1.7730185e-05 -2.5914827e-05 -2168.6626 0 12441 -2168.6626 -2168.6626 5.8707984e-08 9.7284172e-08 -1.9841194e-08 9.8680975e-08 -2168.6626 0 Loop time of 0.13933 on 1 procs for 118 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 = -2168.6625644 -2168.6625644 -2168.6625644 Force two-norm initial, final = 3.13749e-05 1.05592e-09 Force max component initial, final = 2.5987e-05 3.69831e-10 Final line search alpha, max atom move = 1 3.69831e-10 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12072 | 0.12072 | 0.12072 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050123 | 0.0050123 | 0.0050123 | 0.0 | 3.60 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.08 Other | | 0.01347 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12441 -2168.6626 -2168.6626 0.0013589411 -0.0011924094 0.0017663128 0.00350292 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 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 : 12441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12441 -2168.6626 -2168.6626 0.0013589411 -0.0011924094 0.0017663128 0.00350292 -2168.6626 0 12500 -2168.6626 -2168.6626 -3.5954405e-07 -8.319925e-07 -1.1471329e-06 9.0049329e-07 -2168.6626 0 12522 -2168.6626 -2168.6626 -1.7198903e-06 -2.5521687e-05 2.5123624e-05 -4.7616072e-06 -2168.6626 0 Loop time of 0.096343 on 1 procs for 81 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66256438 -2168.66256438 -2168.66256438 Force two-norm initial, final = 1.5837e-05 1.36098e-07 Force max component initial, final = 1.31281e-05 9.56488e-08 Final line search alpha, max atom move = 1 9.56488e-08 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083124 | 0.083124 | 0.083124 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033839 | 0.0033839 | 0.0033839 | 0.0 | 3.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.07 Other | | 0.009752 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -2168.6626 -2168.6626 0.0013299108 -0.0011994767 0.0017633903 0.0034258189 -2168.6626 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -2168.6626 -2168.6626 0.0013299108 -0.0011994767 0.0017633903 0.0034258189 -2168.6626 0 12600 -2168.6626 -2168.6626 -1.1288494e-07 1.372061e-06 -1.8828673e-06 1.7215146e-07 -2168.6626 0 12654 -2168.6626 -2168.6626 -4.8418576e-07 -1.070054e-06 -6.89257e-07 3.0675368e-07 -2168.6626 0 Loop time of 0.155918 on 1 procs for 132 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.66256439 -2168.66256439 -2168.66256439 Force two-norm initial, final = 1.55888e-05 4.91152e-09 Force max component initial, final = 1.28391e-05 4.01029e-09 Final line search alpha, max atom move = 1 4.01029e-09 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13494 | 0.13494 | 0.13494 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055737 | 0.0055737 | 0.0055737 | 0.0 | 3.57 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.07 Other | | 0.01528 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48368 ave 48368 max 48368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48368 Ave neighs/atom = 416.966 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (7.24267 4.18156 198.025) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.6569 8.36312 10.2427 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 = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2130.9837 -2130.9837 51215.353 -4042.1312 -4042.1312 161730.32 -2130.9837 0 100 -2163.7277 -2163.7277 -528.85349 -38.19179 107.55212 -1655.9208 -2163.7277 0 200 -2164 -2164 -105.11487 43.734744 53.013643 -412.093 -2164 0 300 -2164.1066 -2164.1066 138.46468 868.96001 -477.64075 24.074789 -2164.1066 0 400 -2164.1199 -2164.1199 201.73985 284.24442 82.446016 238.52912 -2164.1199 0 500 -2164.1222 -2164.1222 -3.8538298 164.67141 12.988928 -189.22183 -2164.1222 0 600 -2164.1225 -2164.1225 -7.0373784 -44.177164 -18.527602 41.592631 -2164.1225 0 700 -2164.1226 -2164.1226 -4.940473 0.41250034 -12.424577 -2.8093425 -2164.1226 0 800 -2164.3747 -2164.3747 760.06696 -892.99213 -451.90041 3625.0934 -2164.3747 0 900 -2169.4324 -2169.4324 -323.65138 733.01439 -2002.6025 298.63395 -2169.4324 0 1000 -2170.6903 -2170.6903 117.19145 427.63152 7.9451402 -84.002293 -2170.6903 0 1100 -2171.0743 -2171.0743 -459.83393 -259.67745 -1593.7812 473.95684 -2171.0743 0 1200 -2171.5086 -2171.5086 -333.62012 -1204.8115 560.41835 -356.46723 -2171.5086 0 1300 -2171.7608 -2171.7608 731.37716 752.99228 701.71355 739.42566 -2171.7608 0 1400 -2171.8623 -2171.8623 300.04538 771.57834 71.992867 56.564938 -2171.8623 0 1500 -2171.943 -2171.943 -244.69489 -372.33021 -260.68245 -101.07202 -2171.943 0 1600 -2171.9587 -2171.9587 -88.323846 -1221.0552 429.4975 526.58621 -2171.9587 0 1700 -2171.9971 -2171.9971 16.45906 7.6449646 27.156861 14.575355 -2171.9971 0 1800 -2171.9975 -2171.9975 -12.272755 1.1562767 -87.923137 49.948596 -2171.9975 0 1900 -2171.9977 -2171.9977 -21.228275 -34.646832 -14.70353 -14.334464 -2171.9977 0 2000 -2171.9984 -2171.9984 1.4628153 0.90306267 2.4162647 1.0691184 -2171.9984 0 2100 -2171.9985 -2171.9985 -48.077635 -13.133916 -74.272017 -56.826972 -2171.9985 0 2200 -2171.9985 -2171.9985 -0.32659136 4.9407285 -0.2804161 -5.6400865 -2171.9985 0 2300 -2171.9986 -2171.9986 -0.28709795 0.03576024 1.6801174 -2.5771715 -2171.9986 0 2400 -2171.9986 -2171.9986 0.17601821 -0.34557498 0.59970442 0.2739252 -2171.9986 0 2500 -2171.9987 -2171.9987 -1.9617385 0.44111328 -4.7179128 -1.6084161 -2171.9987 0 2600 -2171.9987 -2171.9987 0.30298238 0.46525264 1.0060163 -0.56232182 -2171.9987 0 2700 -2171.9987 -2171.9987 -0.14049456 0.034559624 -0.244349 -0.21169431 -2171.9987 0 2800 -2171.9987 -2171.9987 0.0045254414 0.81445188 -0.59642906 -0.20444649 -2171.9987 0 2900 -2171.9987 -2171.9987 -0.27044703 -0.62239167 0.73762347 -0.9265729 -2171.9987 0 3000 -2171.9987 -2171.9987 -0.1079889 -0.59223248 -0.1287455 0.39701127 -2171.9987 0 3083 -2171.9987 -2171.9987 0.075468244 0.16644656 -0.018933575 0.078891745 -2171.9987 0 Loop time of 5.73816 on 1 procs for 3083 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.9837279 -2171.9986544 -2171.9986544 Force two-norm initial, final = 631.15 0.000874195 Force max component initial, final = 605.395 0.000624532 Final line search alpha, max atom move = 1 0.000624532 Iterations, force evaluations = 3083 6161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1074 | 3.1074 | 3.1074 | 0.0 | 54.15 Neigh | 1.9906 | 1.9906 | 1.9906 | 0.0 | 34.69 Comm | 0.27071 | 0.27071 | 0.27071 | 0.0 | 4.72 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3688 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48160 ave 48160 max 48160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48160 Ave neighs/atom = 415.172 Neighbor list builds = 2408 Dangerous builds = 1668 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3083 -2130.7418 -2130.7418 50954.671 10629.119 -18285.89 160520.79 -2130.7418 0 3100 -2161.0484 -2161.0484 1346.3064 25.624479 -7363.4693 11376.764 -2161.0484 0 3200 -2163.1814 -2163.1814 -505.70523 -452.88022 -363.25842 -700.97704 -2163.1814 0 3300 -2163.3469 -2163.3469 -102.12998 -119.96555 -719.09744 532.67306 -2163.3469 0 3400 -2163.5718 -2163.5718 -696.35326 1096.4499 -997.89472 -2187.615 -2163.5718 0 3500 -2169.4743 -2169.4743 -3693.3942 -4912.1721 -4418.2169 -1749.7935 -2169.4743 0 3600 -2171.021 -2171.021 -41.459151 4277.6466 -3891.8046 -510.21948 -2171.021 0 3700 -2171.7906 -2171.7906 71.219578 134.76761 -11.112144 90.003265 -2171.7906 0 3800 -2171.8633 -2171.8633 536.98102 1232.9204 730.58403 -352.56132 -2171.8633 0 3900 -2172.3488 -2172.3488 -86.206488 52.904396 -229.96924 -81.554617 -2172.3488 0 4000 -2172.4025 -2172.4025 59.547729 -214.88113 -211.32742 604.85174 -2172.4025 0 4100 -2172.4367 -2172.4367 -31.230091 24.949063 21.361357 -140.00069 -2172.4367 0 4200 -2172.4658 -2172.4658 47.175986 -25.764744 39.742276 127.55043 -2172.4658 0 4300 -2172.4745 -2172.4745 -66.242848 -34.162583 -273.19473 108.62877 -2172.4745 0 4400 -2172.478 -2172.478 35.501155 180.46915 -155.6833 81.717626 -2172.478 0 4500 -2172.4873 -2172.4873 -183.30127 67.727641 -542.47059 -75.16087 -2172.4873 0 4600 -2172.4888 -2172.4888 26.333642 23.419568 -8.5480577 64.129415 -2172.4888 0 4700 -2172.4889 -2172.4889 17.871403 16.725397 21.886664 15.002148 -2172.4889 0 4800 -2172.4891 -2172.4891 3.6992937 -12.521028 12.751664 10.867245 -2172.4891 0 4900 -2172.4892 -2172.4892 0.90160305 -0.95898515 -1.182516 4.8463103 -2172.4892 0 5000 -2172.4893 -2172.4893 1.5324312 3.2534588 9.6947142 -8.3508795 -2172.4893 0 5100 -2172.4893 -2172.4893 0.1466353 3.8067441 -0.76143916 -2.605399 -2172.4893 0 5200 -2172.4893 -2172.4893 -0.65095328 -0.10619861 -0.73567157 -1.1109896 -2172.4893 0 5300 -2172.4893 -2172.4893 1.5786373 2.3342661 1.0986282 1.3030175 -2172.4893 0 5400 -2172.4893 -2172.4893 -0.40717856 -0.71642249 -0.27339681 -0.23171639 -2172.4893 0 5500 -2172.4893 -2172.4893 0.30117208 0.57124268 -0.29404543 0.62631898 -2172.4893 0 5600 -2172.4893 -2172.4893 -0.090350669 -0.090050473 -0.12592257 -0.055078965 -2172.4893 0 5700 -2172.4893 -2172.4893 0.17869963 0.10880904 -0.64540679 1.0726966 -2172.4893 0 5800 -2172.4893 -2172.4893 -2.5016442 -2.0980477 -1.9382003 -3.4686846 -2172.4893 0 5900 -2172.4893 -2172.4893 -0.088443083 -0.083733851 0.0522833 -0.2338787 -2172.4893 0 6000 -2172.4893 -2172.4893 -0.019537157 0.066559544 -0.023884701 -0.10128631 -2172.4893 0 6100 -2172.4893 -2172.4893 0.018580311 0.037279234 0.094520059 -0.076058361 -2172.4893 0 6200 -2172.4893 -2172.4893 0.015848278 0.010095463 0.060506215 -0.023056843 -2172.4893 0 6300 -2172.4893 -2172.4893 0.0020145678 0.003070296 0.0010965823 0.0018768251 -2172.4893 0 6381 -2172.4893 -2172.4893 -0.00026990263 -0.00058366982 0.00017459002 -0.0004006281 -2172.4893 0 Loop time of 5.70331 on 1 procs for 3298 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.74177601 -2172.48927518 -2172.48927518 Force two-norm initial, final = 630.806 6.44659e-06 Force max component initial, final = 600.951 2.17995e-06 Final line search alpha, max atom move = 1 2.17995e-06 Iterations, force evaluations = 3298 6591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3734 | 3.3734 | 3.3734 | 0.0 | 59.15 Neigh | 1.6764 | 1.6764 | 1.6764 | 0.0 | 29.39 Comm | 0.25927 | 0.25927 | 0.25927 | 0.0 | 4.55 Output | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3935 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48556 ave 48556 max 48556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48556 Ave neighs/atom = 418.586 Neighbor list builds = 2032 Dangerous builds = 1423 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -2172.5373 -2172.5373 80.378981 108.5659 108.81963 23.751409 -2172.5373 0 6400 -2172.5373 -2172.5373 -0.21684508 -1.1711037 -0.86064034 1.3812088 -2172.5373 0 6500 -2172.5373 -2172.5373 -0.010692324 -0.0086110637 -0.009995521 -0.013470388 -2172.5373 0 6600 -2172.5373 -2172.5373 0.017830869 0.0212607 0.010597333 0.021634573 -2172.5373 0 6700 -2172.5373 -2172.5373 6.6574103e-05 5.1599298e-05 2.1537717e-05 0.00012658529 -2172.5373 0 6800 -2172.5373 -2172.5373 -2.1408376e-07 -1.2234454e-07 -3.8000265e-07 -1.3990408e-07 -2172.5373 0 6858 -2172.5373 -2172.5373 -4.1331995e-09 -1.3006713e-08 -5.0815561e-09 5.6886704e-09 -2172.5373 0 Loop time of 0.583239 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.53728318 -2172.53728749 -2172.53728749 Force two-norm initial, final = 0.582253 1.56433e-10 Force max component initial, final = 0.407344 4.86883e-11 Final line search alpha, max atom move = 1 4.86883e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48815 | 0.48815 | 0.48815 | 0.0 | 83.70 Neigh | 0.018346 | 0.018346 | 0.018346 | 0.0 | 3.15 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 3.64 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.07 Other | | 0.055 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48613 ave 48613 max 48613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48613 Ave neighs/atom = 419.078 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 : 6858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6858 -2167.5228 -2167.5228 6713.9343 -7961.3189 10609.15 17493.972 -2167.5228 0 6900 -2168.6228 -2168.6228 -209.23841 -451.42352 -85.823426 -90.468295 -2168.6228 0 7000 -2168.6827 -2168.6827 -65.537923 -182.96106 54.468777 -68.121483 -2168.6827 0 7100 -2168.6876 -2168.6876 0.96549357 11.9417 -12.795143 3.7499232 -2168.6876 0 7200 -2168.6876 -2168.6876 1.4936572 -4.7379966 0.48507945 8.7338886 -2168.6876 0 7300 -2168.6876 -2168.6876 0.062902735 0.093372548 0.070522459 0.024813197 -2168.6876 0 7400 -2168.6876 -2168.6876 0.03124246 0.035789185 0.028661106 0.02927709 -2168.6876 0 7491 -2168.6876 -2168.6876 5.9742223e-05 0.00060175502 0.00052354486 -0.00094607321 -2168.6876 0 Loop time of 1.09851 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.52280683 -2168.68764755 -2168.68764755 Force two-norm initial, final = 83.2756 4.67927e-06 Force max component initial, final = 65.4862 3.54055e-06 Final line search alpha, max atom move = 1 3.54055e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64495 | 0.64495 | 0.64495 | 0.0 | 58.71 Neigh | 0.32847 | 0.32847 | 0.32847 | 0.0 | 29.90 Comm | 0.049594 | 0.049594 | 0.049594 | 0.0 | 4.51 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.07479 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 393 Dangerous builds = 281 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7491 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7491 -2168.6858 -2168.6858 2.6434981 -1.8056487 2.7262455 7.0098976 -2168.6858 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 7491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7491 -2168.6858 -2168.6858 2.6434981 -1.8056487 2.7262455 7.0098976 -2168.6858 0 7500 -2168.6858 -2168.6858 0.01383879 1.7379331 0.14783927 -1.844256 -2168.6858 0 7600 -2168.6858 -2168.6858 -0.089152573 -0.010370732 -0.17382876 -0.083258222 -2168.6858 0 7700 -2168.6858 -2168.6858 -0.0075573724 -0.0083595147 -0.0032942959 -0.011018307 -2168.6858 0 7800 -2168.6858 -2168.6858 -0.013576491 -0.0064541507 -0.033633459 -0.00064186331 -2168.6858 0 7900 -2168.6858 -2168.6858 0.0022392522 0.003041033 0.0014203566 0.0022563669 -2168.6858 0 8000 -2168.6858 -2168.6858 0.00016921136 -0.0010861869 -0.0011661684 0.0027599893 -2168.6858 0 8028 -2168.6858 -2168.6858 2.0354557e-05 8.54222e-06 3.7143297e-05 1.5378154e-05 -2168.6858 0 Loop time of 0.643447 on 1 procs for 537 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 = -2168.6857728 -2168.68577305 -2168.68577305 Force two-norm initial, final = 0.0294712 4.49438e-07 Force max component initial, final = 0.0262716 1.39205e-07 Final line search alpha, max atom move = 1 1.39205e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.551 | 0.551 | 0.551 | 0.0 | 85.63 Neigh | 0.0067379 | 0.0067379 | 0.0067379 | 0.0 | 1.05 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.08 Other | | 0.06231 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8028 -2168.6852 -2168.6852 0.85811913 -0.59061667 0.88692113 2.2780529 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 8028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8028 -2168.6852 -2168.6852 0.85811913 -0.59061667 0.88692113 2.2780529 -2168.6852 0 8100 -2168.6852 -2168.6852 -0.011384462 -0.053006339 -0.03591701 0.054769964 -2168.6852 0 8200 -2168.6852 -2168.6852 0.00031377885 0.0017520528 -0.0016281941 0.00081747785 -2168.6852 0 8300 -2168.6852 -2168.6852 -2.3309865e-05 -1.3377512e-05 0.00010162874 -0.00015818082 -2168.6852 0 8400 -2168.6852 -2168.6852 -1.5814881e-05 2.5717369e-05 -4.0657257e-06 -6.9096286e-05 -2168.6852 0 8481 -2168.6852 -2168.6852 4.7150318e-07 6.3632132e-07 2.3418106e-07 5.4400716e-07 -2168.6852 0 Loop time of 0.540494 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68519037 -2168.6851904 -2168.6851904 Force two-norm initial, final = 0.00958971 3.26803e-09 Force max component initial, final = 0.00853766 2.3848e-09 Final line search alpha, max atom move = 1 2.3848e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 85.83 Neigh | 0.0033369 | 0.0033369 | 0.0033369 | 0.0 | 0.62 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 3.52 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.05375 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -2168.6859 -2168.6859 -0.92720737 0.62468352 -0.95158224 -2.4547234 -2168.6859 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 8481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8481 -2168.6859 -2168.6859 -0.92720737 0.62468352 -0.95158224 -2.4547234 -2168.6859 0 8500 -2168.6859 -2168.6859 0.020739126 -0.01356077 0.18853704 -0.11275889 -2168.6859 0 8600 -2168.6859 -2168.6859 0.003206519 0.018973829 -0.021704321 0.012350049 -2168.6859 0 8700 -2168.6859 -2168.6859 0.00032146196 0.0004250708 0.00029985803 0.00023945706 -2168.6859 0 8800 -2168.6859 -2168.6859 2.7352705e-05 -2.8645601e-05 4.9698077e-05 6.1005639e-05 -2168.6859 0 8900 -2168.6859 -2168.6859 7.6608587e-06 -7.2114423e-06 -7.8801751e-06 3.8074193e-05 -2168.6859 0 8945 -2168.6859 -2168.6859 -5.8157018e-09 1.1956715e-07 -4.2907841e-07 2.9206416e-07 -2168.6859 0 Loop time of 0.548941 on 1 procs for 464 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 = -2168.68589972 -2168.68589975 -2168.68589975 Force two-norm initial, final = 0.0102964 2.07057e-09 Force max component initial, final = 0.00919978 1.60809e-09 Final line search alpha, max atom move = 1 1.60809e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47399 | 0.47399 | 0.47399 | 0.0 | 86.35 Neigh | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.32 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 3.50 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.08 Other | | 0.05349 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8945 -2168.6854 -2168.6854 0.68680175 -0.46428617 0.70564521 1.8190462 -2168.6854 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 8945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8945 -2168.6854 -2168.6854 0.68680175 -0.46428617 0.70564521 1.8190462 -2168.6854 0 9000 -2168.6854 -2168.6854 0.0075717024 0.018781694 0.020740274 -0.016806862 -2168.6854 0 9030 -2168.6854 -2168.6854 0.0029134013 0.0073492981 -0.0036627836 0.0050536893 -2168.6854 0 Loop time of 0.104283 on 1 procs for 85 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68538356 -2168.68538358 -2168.68538358 Force two-norm initial, final = 0.007634 4.71738e-05 Force max component initial, final = 0.0068174 2.75436e-05 Final line search alpha, max atom move = 1 2.75436e-05 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0872 | 0.0872 | 0.0872 | 0.0 | 83.62 Neigh | 0.0033557 | 0.0033557 | 0.0033557 | 0.0 | 3.22 Comm | 0.0038028 | 0.0038028 | 0.0038028 | 0.0 | 3.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.08 Other | | 0.009826 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -2168.6852 -2168.6852 0.24337754 -0.15309241 0.2423428 0.64088223 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 9030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -2168.6852 -2168.6852 0.24337754 -0.15309241 0.2423428 0.64088223 -2168.6852 0 9100 -2168.6852 -2168.6852 0.017989905 0.031345768 0.016493175 0.0061307723 -2168.6852 0 9200 -2168.6852 -2168.6852 8.578411e-05 0.00028345613 0.00034481477 -0.00037091856 -2168.6852 0 9300 -2168.6852 -2168.6852 -2.8022687e-05 -2.9251406e-05 3.9707756e-05 -9.4524411e-05 -2168.6852 0 9400 -2168.6852 -2168.6852 1.4171892e-06 1.8626208e-06 1.7621296e-06 6.2681729e-07 -2168.6852 0 9457 -2168.6852 -2168.6852 -2.8656673e-08 -3.0903249e-08 5.5623438e-08 -1.1069021e-07 -2168.6852 0 Loop time of 0.504925 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6851904 -2168.6851904 -2168.6851904 Force two-norm initial, final = 0.00267047 5.19204e-10 Force max component initial, final = 0.00240189 4.14843e-10 Final line search alpha, max atom move = 1 4.14843e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43729 | 0.43729 | 0.43729 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.51 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.04941 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9457 -2168.6853 -2168.6853 -0.20587049 0.1433823 -0.21361 -0.54738377 -2168.6853 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 9457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9457 -2168.6853 -2168.6853 -0.20587049 0.1433823 -0.21361 -0.54738377 -2168.6853 0 9500 -2168.6853 -2168.6853 -0.02907308 -0.050681245 -0.010714444 -0.02582355 -2168.6853 0 9521 -2168.6853 -2168.6853 0.0022131883 0.010300332 -0.0032411917 -0.00041957509 -2168.6853 0 Loop time of 0.0758071 on 1 procs for 64 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 = -2168.68532022 -2168.68532022 -2168.68532022 Force two-norm initial, final = 0.00230958 4.98417e-05 Force max component initial, final = 0.00205148 3.86034e-05 Final line search alpha, max atom move = 1 3.86034e-05 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065647 | 0.065647 | 0.065647 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026724 | 0.0026724 | 0.0026724 | 0.0 | 3.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.08 Other | | 0.007405 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9521 -2168.6852 -2168.6852 0.16094227 -0.099370728 0.16101851 0.42117904 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 9521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9521 -2168.6852 -2168.6852 0.16094227 -0.099370728 0.16101851 0.42117904 -2168.6852 0 9600 -2168.6852 -2168.6852 7.963913e-06 3.2282858e-05 1.7469772e-05 -2.5860891e-05 -2168.6852 0 9623 -2168.6852 -2168.6852 -4.61178e-05 -0.0011725411 0.00026774542 0.00076644223 -2168.6852 0 Loop time of 0.120585 on 1 procs for 102 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 = -2168.68521493 -2168.68521494 -2168.68521494 Force two-norm initial, final = 0.00176395 5.35948e-06 Force max component initial, final = 0.00157849 4.39443e-06 Final line search alpha, max atom move = 1 4.39443e-06 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1045 | 0.1045 | 0.1045 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042346 | 0.0042346 | 0.0042346 | 0.0 | 3.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.07 Other | | 0.01175 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9623 -2168.6852 -2168.6852 0.047098739 -0.034886561 0.049622199 0.12656058 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 9623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9623 -2168.6852 -2168.6852 0.047098739 -0.034886561 0.049622199 0.12656058 -2168.6852 0 9700 -2168.6852 -2168.6852 -0.00017331986 -0.00014780526 -0.00069197025 0.00031981593 -2168.6852 0 9800 -2168.6852 -2168.6852 -2.5429644e-06 -1.6167451e-06 -2.2274146e-06 -3.7847336e-06 -2168.6852 0 9878 -2168.6852 -2168.6852 -4.0202963e-07 -1.3558069e-07 -2.7619619e-07 -7.9431201e-07 -2168.6852 0 Loop time of 0.299937 on 1 procs for 255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6851904 -2168.6851904 -2168.6851904 Force two-norm initial, final = 0.000537918 3.22826e-09 Force max component initial, final = 0.000474322 2.97691e-09 Final line search alpha, max atom move = 1 2.97691e-09 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2598 | 0.2598 | 0.2598 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 3.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.08 Other | | 0.02929 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878 -2168.6852 -2168.6852 -0.064439661 0.042241654 -0.065549639 -0.170011 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 9878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878 -2168.6852 -2168.6852 -0.064439661 0.042241654 -0.065549639 -0.170011 -2168.6852 0 9900 -2168.6852 -2168.6852 -0.031336948 -0.01945516 -0.048712901 -0.025842784 -2168.6852 0 10000 -2168.6852 -2168.6852 -4.8039065e-06 9.0150735e-06 -1.2487241e-05 -1.0939552e-05 -2168.6852 0 10069 -2168.6852 -2168.6852 6.0003022e-07 5.1569853e-07 9.3676324e-07 3.4762888e-07 -2168.6852 0 Loop time of 0.225712 on 1 procs for 191 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 = -2168.68524661 -2168.68524661 -2168.68524661 Force two-norm initial, final = 0.00071063 5.22088e-09 Force max component initial, final = 0.000637165 3.51079e-09 Final line search alpha, max atom move = 1 3.51079e-09 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19555 | 0.19555 | 0.19555 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079253 | 0.0079253 | 0.0079253 | 0.0 | 3.51 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.07 Other | | 0.02203 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10069 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10069 -2168.6852 -2168.6852 0.046168392 -0.030614992 0.047138787 0.12198138 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 10069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10069 -2168.6852 -2168.6852 0.046168392 -0.030614992 0.047138787 0.12198138 -2168.6852 0 10100 -2168.6852 -2168.6852 -0.0069040379 -0.0073268247 -0.0076632012 -0.0057220877 -2168.6852 0 10200 -2168.6852 -2168.6852 -1.7495874e-05 -6.3420388e-06 -5.0335614e-06 -4.111202e-05 -2168.6852 0 10267 -2168.6852 -2168.6852 6.6194103e-08 1.5891218e-07 1.2617134e-07 -8.650121e-08 -2168.6852 0 Loop time of 0.234743 on 1 procs for 198 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 = -2168.68520841 -2168.68520841 -2168.68520841 Force two-norm initial, final = 0.000510548 8.36552e-10 Force max component initial, final = 0.00045716 5.95569e-10 Final line search alpha, max atom move = 1 5.95569e-10 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20312 | 0.20312 | 0.20312 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083063 | 0.0083063 | 0.0083063 | 0.0 | 3.54 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.08 Other | | 0.02307 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10267 -2168.6852 -2168.6852 0.018271777 -0.011626321 0.018411919 0.048029733 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 10267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10267 -2168.6852 -2168.6852 0.018271777 -0.011626321 0.018411919 0.048029733 -2168.6852 0 10300 -2168.6852 -2168.6852 0.00019622694 0.00015669106 0.00021029637 0.00022169338 -2168.6852 0 10400 -2168.6852 -2168.6852 9.769761e-08 -1.6937444e-06 2.9745505e-06 -9.8771325e-07 -2168.6852 0 10500 -2168.6852 -2168.6852 -1.3407055e-09 -2.600449e-08 1.0035419e-07 -7.8371813e-08 -2168.6852 0 10557 -2168.6852 -2168.6852 -1.9481852e-10 -5.3955863e-08 8.0559183e-10 5.2565816e-08 -2168.6852 0 Loop time of 0.341599 on 1 procs for 290 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 = -2168.6851904 -2168.6851904 -2168.6851904 Force two-norm initial, final = 0.000200267 3.83974e-10 Force max component initial, final = 0.000180005 2.02215e-10 Final line search alpha, max atom move = 1 2.02215e-10 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29589 | 0.29589 | 0.29589 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012005 | 0.012005 | 0.012005 | 0.0 | 3.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.08 Other | | 0.03338 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10557 -2168.6852 -2168.6852 -0.0096243557 0.0073624117 -0.010314165 -0.025921314 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 10557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10557 -2168.6852 -2168.6852 -0.0096243557 0.0073624117 -0.010314165 -0.025921314 -2168.6852 0 10600 -2168.6852 -2168.6852 7.2496153e-06 -2.3995576e-05 6.8508827e-05 -2.2764405e-05 -2168.6852 0 10700 -2168.6852 -2168.6852 -3.3942248e-09 -1.5687098e-07 -8.4897224e-08 2.3158553e-07 -2168.6852 0 10703 -2168.6852 -2168.6852 6.1299396e-07 2.1389877e-06 -1.217651e-06 9.1764515e-07 -2168.6852 0 Loop time of 0.172326 on 1 procs for 146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68519257 -2168.68519257 -2168.68519257 Force two-norm initial, final = 0.000112352 9.88521e-09 Force max component initial, final = 9.71476e-05 8.01647e-09 Final line search alpha, max atom move = 1 8.01647e-09 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1493 | 0.1493 | 0.1493 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060074 | 0.0060074 | 0.0060074 | 0.0 | 3.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.08 Other | | 0.01685 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10703 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10703 -2168.6852 -2168.6852 0.0082998061 -0.0060527196 0.0087466181 0.02220552 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 10703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10703 -2168.6852 -2168.6852 0.0082998061 -0.0060527196 0.0087466181 0.02220552 -2168.6852 0 10800 -2168.6852 -2168.6852 1.0120861e-06 -1.8675669e-06 4.5170955e-06 3.867297e-07 -2168.6852 0 10900 -2168.6852 -2168.6852 1.4706595e-07 2.4987625e-07 -4.4392259e-08 2.3571385e-07 -2168.6852 0 10907 -2168.6852 -2168.6852 -6.5610916e-09 4.2274232e-09 -4.6954767e-08 2.304407e-08 -2168.6852 0 Loop time of 0.240169 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518896 -2168.68518896 -2168.68518896 Force two-norm initial, final = 9.47604e-05 2.42657e-10 Force max component initial, final = 8.32216e-05 1.75976e-10 Final line search alpha, max atom move = 1 1.75976e-10 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20815 | 0.20815 | 0.20815 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084503 | 0.0084503 | 0.0084503 | 0.0 | 3.52 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.07 Other | | 0.02336 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10907 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10907 -2168.6852 -2168.6852 0.0013251692 -0.0013076153 0.0015662958 0.003716827 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 10907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10907 -2168.6852 -2168.6852 0.0013251692 -0.0013076153 0.0015662958 0.003716827 -2168.6852 0 11000 -2168.6852 -2168.6852 1.6170105e-07 -1.183337e-06 -1.3752922e-06 3.0437324e-06 -2168.6852 0 11020 -2168.6852 -2168.6852 -2.9668201e-08 -9.8591743e-08 -8.1682906e-08 9.1270044e-08 -2168.6852 0 Loop time of 0.134686 on 1 procs for 113 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.6851904 -2168.6851904 -2168.6851904 Force two-norm initial, final = 1.8669e-05 1.21482e-09 Force max component initial, final = 1.39299e-05 3.69501e-10 Final line search alpha, max atom move = 1 3.69501e-10 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11675 | 0.11675 | 0.11675 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046911 | 0.0046911 | 0.0046911 | 0.0 | 3.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.08 Other | | 0.01312 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -2168.6852 -2168.6852 0.00020913495 6.0306405e-05 0.00011443287 0.00045266559 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -2168.6852 -2168.6852 0.00020913495 6.0306405e-05 0.00011443287 0.00045266559 -2168.6852 0 11100 -2168.6852 -2168.6852 -2.5085685e-07 -5.8331571e-07 -5.3948872e-07 3.7023389e-07 -2168.6852 0 11200 -2168.6852 -2168.6852 7.4296593e-08 -1.4896485e-08 1.0023381e-07 1.3755245e-07 -2168.6852 0 11225 -2168.6852 -2168.6852 6.6225177e-07 7.6254219e-07 6.4338973e-07 5.808234e-07 -2168.6852 0 Loop time of 0.242313 on 1 procs for 205 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518905 -2168.68518905 -2168.68518905 Force two-norm initial, final = 4.3639e-06 4.38227e-09 Force max component initial, final = 1.69649e-06 2.85785e-09 Final line search alpha, max atom move = 1 2.85785e-09 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21016 | 0.21016 | 0.21016 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084736 | 0.0084736 | 0.0084736 | 0.0 | 3.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.07 Other | | 0.02347 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -2168.6852 -2168.6852 -0.0015336771 0.0012479758 -0.0016802133 -0.0041687936 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -2168.6852 -2168.6852 -0.0015336771 0.0012479758 -0.0016802133 -0.0041687936 -2168.6852 0 11300 -2168.6852 -2168.6852 7.8470179e-07 1.6192999e-06 1.3516077e-06 -6.1680224e-07 -2168.6852 0 11346 -2168.6852 -2168.6852 -1.75518e-07 -2.3630128e-06 8.2527629e-07 1.0111825e-06 -2168.6852 0 Loop time of 0.142592 on 1 procs for 121 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 = -2168.68518896 -2168.68518896 -2168.68518896 Force two-norm initial, final = 1.8539e-05 1.0133e-08 Force max component initial, final = 1.56237e-05 8.85607e-09 Final line search alpha, max atom move = 1 8.85607e-09 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1235 | 0.1235 | 0.1235 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050697 | 0.0050697 | 0.0050697 | 0.0 | 3.56 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.07 Other | | 0.01391 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -2168.6852 -2168.6852 -0.0032780179 0.0024316588 -0.0034754033 -0.0087903094 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11346 -2168.6852 -2168.6852 -0.0032780179 0.0024316588 -0.0034754033 -0.0087903094 -2168.6852 0 11400 -2168.6852 -2168.6852 -2.4140214e-05 -0.00012255928 6.3952866e-05 -1.3814226e-05 -2168.6852 0 11500 -2168.6852 -2168.6852 -3.4118349e-09 -2.8937828e-08 1.6694095e-07 -1.4823863e-07 -2168.6852 0 11530 -2168.6852 -2168.6852 -4.0694586e-07 -3.3744994e-07 -6.5605805e-07 -2.2732959e-07 -2168.6852 0 Loop time of 0.216627 on 1 procs for 184 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68519014 -2168.68519014 -2168.68519014 Force two-norm initial, final = 3.77115e-05 2.92171e-09 Force max component initial, final = 3.29442e-05 2.45877e-09 Final line search alpha, max atom move = 1 2.45877e-09 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18766 | 0.18766 | 0.18766 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075548 | 0.0075548 | 0.0075548 | 0.0 | 3.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.08 Other | | 0.0212 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11530 -2168.6852 -2168.6852 0.0018564528 -0.0013657001 0.0019618805 0.0049731779 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11530 -2168.6852 -2168.6852 0.0018564528 -0.0013657001 0.0019618805 0.0049731779 -2168.6852 0 11600 -2168.6852 -2168.6852 -1.1404808e-08 -5.0545e-08 1.0196721e-07 -8.5636633e-08 -2168.6852 0 11700 -2168.6852 -2168.6852 -1.1128136e-07 -1.2672868e-07 -1.2961195e-07 -7.7503435e-08 -2168.6852 0 11726 -2168.6852 -2168.6852 -1.6611663e-08 -2.5535313e-08 -1.4697108e-08 -9.6025683e-09 -2168.6852 0 Loop time of 0.231363 on 1 procs for 196 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 = -2168.68518939 -2168.68518939 -2168.68518939 Force two-norm initial, final = 2.1272e-05 1.21401e-10 Force max component initial, final = 1.86384e-05 9.57009e-11 Final line search alpha, max atom move = 1 9.57009e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20052 | 0.20052 | 0.20052 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081315 | 0.0081315 | 0.0081315 | 0.0 | 3.51 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.07 Other | | 0.02252 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11726 -2168.6852 -2168.6852 0.0014209674 -0.0010686858 0.0015136789 0.0038179092 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11726 -2168.6852 -2168.6852 0.0014209674 -0.0010686858 0.0015136789 0.0038179092 -2168.6852 0 11800 -2168.6852 -2168.6852 -1.9964186e-06 4.1092631e-06 7.0462453e-06 -1.7144764e-05 -2168.6852 0 11900 -2168.6852 -2168.6852 6.9860554e-08 -5.7475174e-07 4.4773909e-07 3.3659432e-07 -2168.6852 0 Loop time of 0.209132 on 1 procs for 174 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 = -2168.68518896 -2168.68518896 -2168.68518896 Force two-norm initial, final = 1.64486e-05 3.01072e-09 Force max component initial, final = 1.43087e-05 2.15405e-09 Final line search alpha, max atom move = 1 2.15405e-09 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18097 | 0.18097 | 0.18097 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073211 | 0.0073211 | 0.0073211 | 0.0 | 3.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.08 Other | | 0.02066 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11900 -2168.6852 -2168.6852 0.00098517784 -0.00077253266 0.0010652979 0.0026627683 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11900 -2168.6852 -2168.6852 0.00098517784 -0.00077253266 0.0010652979 0.0026627683 -2168.6852 0 11977 -2168.6852 -2168.6852 1.7703035e-06 -4.2244334e-06 2.4740857e-05 -1.5205513e-05 -2168.6852 0 Loop time of 0.09097 on 1 procs for 77 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518885 -2168.68518885 -2168.68518885 Force two-norm initial, final = 1.16511e-05 1.10089e-07 Force max component initial, final = 9.97949e-06 9.27235e-08 Final line search alpha, max atom move = 1 9.27235e-08 Iterations, force evaluations = 77 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078861 | 0.078861 | 0.078861 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032101 | 0.0032101 | 0.0032101 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.07 Other | | 0.008834 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11977 -2168.6852 -2168.6852 0.00055100213 -0.00047948031 0.00064074777 0.0014917389 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 11977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11977 -2168.6852 -2168.6852 0.00055100213 -0.00047948031 0.00064074777 0.0014917389 -2168.6852 0 12000 -2168.6852 -2168.6852 5.0814205e-05 -0.00010931972 0.00025966383 2.0985048e-06 -2168.6852 0 12027 -2168.6852 -2168.6852 2.5091064e-05 1.8120051e-05 2.4020843e-05 3.3132298e-05 -2168.6852 0 Loop time of 0.0594552 on 1 procs for 50 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518905 -2168.68518905 -2168.68518905 Force two-norm initial, final = 6.91522e-06 1.69481e-07 Force max component initial, final = 5.59072e-06 1.24173e-07 Final line search alpha, max atom move = 1 1.24173e-07 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051559 | 0.051559 | 0.051559 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 3.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.07 Other | | 0.005734 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12027 -2168.6852 -2168.6852 -0.00019504045 0.00021866009 -0.00022787774 -0.00057590371 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 12027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12027 -2168.6852 -2168.6852 -0.00019504045 0.00021866009 -0.00022787774 -0.00057590371 -2168.6852 0 12100 -2168.6852 -2168.6852 -8.8223245e-06 -1.2654368e-05 -6.937574e-06 -6.8750315e-06 -2168.6852 0 12171 -2168.6852 -2168.6852 1.4227288e-07 1.0615133e-07 1.1815472e-07 2.0251258e-07 -2168.6852 0 Loop time of 0.171115 on 1 procs for 144 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 = -2168.68518891 -2168.68518891 -2168.68518891 Force two-norm initial, final = 2.78331e-06 1.12124e-09 Force max component initial, final = 2.15836e-06 7.58974e-10 Final line search alpha, max atom move = 1 7.58974e-10 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14846 | 0.14846 | 0.14846 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059774 | 0.0059774 | 0.0059774 | 0.0 | 3.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.06 Other | | 0.01655 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12171 -2168.6852 -2168.6852 -0.00032895815 0.00027482187 -0.00036399105 -0.00089770526 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 12171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12171 -2168.6852 -2168.6852 -0.00032895815 0.00027482187 -0.00036399105 -0.00089770526 -2168.6852 0 12182 -2168.6852 -2168.6852 -2.6012938e-08 -4.7749807e-06 -1.28288e-05 1.7525742e-05 -2168.6852 0 Loop time of 0.013618 on 1 procs for 11 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518885 -2168.68518885 -2168.68518885 Force two-norm initial, final = 4.04543e-06 1.44629e-07 Force max component initial, final = 3.36441e-06 6.56827e-08 Final line search alpha, max atom move = 1 6.56827e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011829 | 0.011829 | 0.011829 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.13 Other | | 0.001293 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12182 -2168.6852 -2168.6852 -0.00043809551 0.00034411608 -0.00048914864 -0.001169254 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 12182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12182 -2168.6852 -2168.6852 -0.00043809551 0.00034411608 -0.00048914864 -0.001169254 -2168.6852 0 12200 -2168.6852 -2168.6852 -2.5726781e-06 -2.1035871e-06 -1.9783041e-06 -3.636143e-06 -2168.6852 0 12237 -2168.6852 -2168.6852 -3.7788777e-07 -7.4672194e-06 7.8792227e-06 -1.5456666e-06 -2168.6852 0 Loop time of 0.0651579 on 1 procs for 55 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 = -2168.68518887 -2168.68518887 -2168.68518887 Force two-norm initial, final = 5.18561e-06 4.32678e-08 Force max component initial, final = 4.38211e-06 2.95296e-08 Final line search alpha, max atom move = 1 2.95296e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056579 | 0.056579 | 0.056579 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 3.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.00624 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12237 -2168.6852 -2168.6852 0.00023227795 -0.00019118476 0.00026006539 0.00062795322 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 12237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12237 -2168.6852 -2168.6852 0.00023227795 -0.00019118476 0.00026006539 0.00062795322 -2168.6852 0 12300 -2168.6852 -2168.6852 5.1753472e-07 -2.5992556e-06 3.8055381e-06 3.4632163e-07 -2168.6852 0 12359 -2168.6852 -2168.6852 4.8102965e-07 4.3327295e-07 5.9161317e-07 4.1820283e-07 -2168.6852 0 Loop time of 0.143921 on 1 procs for 122 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.68518885 -2168.68518885 -2168.68518885 Force two-norm initial, final = 2.77534e-06 3.2213e-09 Force max component initial, final = 2.35343e-06 2.21724e-09 Final line search alpha, max atom move = 1 2.21724e-09 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12473 | 0.12473 | 0.12473 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050585 | 0.0050585 | 0.0050585 | 0.0 | 3.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.09 Other | | 0.01399 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12359 -2168.6852 -2168.6852 0.00020589452 -0.00016474045 0.00022472508 0.00055769894 -2168.6852 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 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 : 12359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12359 -2168.6852 -2168.6852 0.00020589452 -0.00016474045 0.00022472508 0.00055769894 -2168.6852 0 12400 -2168.6852 -2168.6852 -4.0914403e-05 -4.0971066e-05 -3.9398317e-05 -4.2373827e-05 -2168.6852 0 12500 -2168.6852 -2168.6852 6.8645659e-08 1.5773589e-07 7.0488816e-08 -2.2287728e-08 -2168.6852 0 12514 -2168.6852 -2168.6852 -3.8503005e-08 2.1064277e-08 -6.8702675e-08 -6.7870616e-08 -2168.6852 0 Loop time of 0.183666 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 = energy tolerance Energy initial, next-to-last, final = -2168.68518885 -2168.68518885 -2168.68518885 Force two-norm initial, final = 2.46743e-06 5.67725e-10 Force max component initial, final = 2.09014e-06 2.57483e-10 Final line search alpha, max atom move = 1 2.57483e-10 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15818 | 0.15818 | 0.15818 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064437 | 0.0064437 | 0.0064437 | 0.0 | 3.51 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.07 Other | | 0.01887 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48443 ave 48443 max 48443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48443 Ave neighs/atom = 417.612 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************